data/bde/val.csv

smiles,bde
O=C1CCNC(=O)N1,"[None, None, None, None, None, None, None, None, 93.8452259680178, None, None, None, 108.726601903006, 119.899399648012]"
N=NC(N)N,"[None, 46.2216854310129, 59.6409653960187, None, None, 67.6931608840207, None, None, None, None]"
O=C1CCC(O)=C1O,"[None, None, None, None, 119.136976213011, None, 119.254320396036, None, 92.9824010930203, None, 85.0858278370179, None, 78.2070741790139, 83.025088281013]"
CCC(=O)c1ccccc1,"[84.8843974480271, 84.0184350280019, None, 97.713818953024, None, None, None, None, None, None, 100.460425846009, None, None, 89.8548962370335, None, 109.664727858028, 111.315704037033, 111.133726427028, None, None]"
Cc1ccc(N)cc1N,"[104.461423229967, None, None, None, 105.312952942957, None, None, 106.236646191015, None, 88.3595422900279, None, None, 110.338045015004, 112.614647666999, 91.6652597020285, None, 112.463417998024, 91.6376493060269, None]"
CC[C@H](C)C=O,"[89.6628784830546, None, None, None, None, 99.6848247220415, None, None, 97.4847781680316, None, None, 99.9966966950388, None, None, 87.6868526420498]"
CCC(CC)CO,"[None, 85.6443108469633, None, None, 83.7266433429895, 94.3346829879948, None, None, None, None, None, 95.1278543640254, None, None, None, None, None, 93.1863415180048, None, 103.345084719003]"
C=C(CC(=O)O)C(=O)O,"[None, 99.3516174430267, 81.8704717210032, None, 111.545372331023, 105.047516636056, None, None, 110.553280602031, None, 88.7586380140191, None, None, 114.91948822403]"
CC(=O)[C@@H]1CCCCN1,"[82.9717500159693, None, None, None, None, None, None, None, None, 94.5580761920015, None, None, None, 97.8669311490298, None, 97.6429104360247, None, 98.9462466290157, None, 91.2297684560223, None, 93.5258238870038]"
CN(CCO)CCO,"[77.65988633104, 79.9590793070136, 79.8285574350221, 95.5388727590221, None, None, None, 87.9755067820344, None, None, 91.2642814510421, None, 91.7411882910508, None, 104.979118155015, None, None, None, None, None]"
O=NN1CCCCC1,"[None, None, None, None, None, None, None, None, 89.1903642060348, None, 99.054805686027, None, 97.9196419050394, None, None, None, None, None]"
CCN(CC)[C@H](C)O,"[80.7861361689943, 77.3561719749864, None, None, None, None, None, 99.4062107260315, None, None, 89.5028636880306, None, None, None, None, None, None, None, 101.101740044031, None, None, 104.679796362022]"
C=C[C@@H]1CC=CCC1,"[None, None, None, None, None, None, None, None, 109.445099708047, None, 106.011997969047, None, 84.4909493050217, None, 108.047637165044, 108.01061413403, 83.335077727015, None, 97.7364092770383, None]"
OCC[C@@H]1CCCNC1,"[94.5461535209959, 85.5865800190377, None, None, None, None, None, None, None, 104.109390681035, 87.6943827500308, None, 97.9196419050394, None, None, 97.8870114370148, None, 98.727873497032, None, 90.6763055180285, None, 94.0058682720402, 89.7620249050183, None]"
CCOc1ccccc1,"[88.689612024015, 70.5903699369826, 102.013510620976, None, None, None, None, None, None, 101.537858799, None, None, 94.5524286110158, None, 113.092182016006, 110.662467168005, 112.070597364017, None, None]"
Cc1ccc(C=O)cc1,"[103.387755331038, None, None, None, 99.8674298410085, None, None, None, None, 88.9494007500368, None, None, 111.473208796027, 111.571727709028, 90.0293437390211, None, None]"
OC1CCCCC1,"[96.7687903990201, None, None, None, None, None, None, 103.378970205024, 92.3712073270297, None, None, None, None, 97.6774234310446, None, None, None, None, None]"
CCNCCN(CC)CC,"[82.350516106004, 82.5469264229718, 81.3766221379659, 71.4946104060181, 75.6901355799837, 74.9195545279674, 80.8620647579809, None, None, 100.307941159002, None, None, 90.1021347830157, None, 93.0545646280165, 86.2561321220237, None, 92.865684418994, None, 90.7127010399723, None, 99.2392933319892, None, None, None, None, None, None, None]"
N#CCO,"[None, None, 84.9465208390129, 85.1830917320042, None, 105.272164858007]"
C=C(C)CC(C)(C)C,"[None, 96.2925110680098, 95.8563923130408, 71.7801270010106, 84.8523944890009, None, None, 109.825370162014, None, 87.0116529580067, None, None, 88.776208266046, None, 99.4244084870213, None, None, None, None, None, None, None, None]"
C/C=C/C(=O)O,"[103.734767808018, None, 107.40506794899, None, 110.316082200024, 85.5520670240178, None, None, 107.804163673017, 112.614020158001, 112.485380813004]"
CCNN(C)C,"[82.412011988027, 64.3748932919804, 61.4908619280209, 63.6601605410015, None, 100.293508452039, None, None, 90.2759547760405, None, 78.6325252810098, 92.8550167660566, None, None, None, None, None]"
CC(=O)NCCC(=O)O,"[89.5612220249902, None, 98.7121857719289, 97.0197939990285, 79.0015005730413, 95.1253443279961, None, 110.371930501025, 97.3950443810441, None, None, 110.435308910044, 91.9677190400139, None, 92.3454794580233, None, 109.40556664104]"
CC(C)CNCC(C)C,"[88.075908221995, None, 79.1075495940233, 82.5124134280232, None, None, None, None, None, None, None, 96.1061408950167, None, None, None, 90.5551962810489, None, 91.9639539860235, None, None, None, None, None, None, None, None, None]"
c1cnccn1,"[None, None, None, None, None, None, 106.812071944024, None, None, None]"
CCOCCCCO,"[89.2330348178914, 86.1977737849927, 89.0027390150092, 87.4540468030312, 91.897438032013, 88.4323333339868, 98.1135421859422, 101.401689346023, None, None, 94.4871676750378, None, 94.1395276890238, None, 96.9407278650141, None, 97.064347138023, None, 92.5174169240172, None, 105.462927594042]"
CCC=O,"[83.6582448620017, 84.2983040419908, None, 100.488663751009, None, None, 88.3118516060057, None, 89.1759314989999]"
NCCCCNCCCN,"[86.6031445990394, 80.8683398480364, 87.7985492439462, 80.3820203730158, 82.0279764799979, 83.1612577339902, 80.5169348080319, 79.9766495590405, 85.4127600260129, 97.7891200330123, None, 90.697640824046, None, 95.3713278560171, None, 95.5143999080125, None, 90.6104170730165, None, None, 88.841469202024, None, 96.7079220260311, None, 90.2445793260128, None, 96.5924603700373, None]"
CCOc1ccc(N)cc1,"[88.0470428079965, 61.4394061899725, 101.028948999965, None, None, None, 104.750077370023, None, None, None, 101.484520534028, None, None, 94.0384987400292, None, 112.829255745028, 111.465678687975, 88.6136834350283, None, None, None]"
C1CCC2(CC1)CO2,"[None, None, None, None, None, None, None, None, None, 97.726369133028, None, None, None, None, None, None, None, None, None, 102.858765244018, None]"
c1cnc2cncnc2c1,"[None, None, None, None, None, None, None, None, None, None, None, 112.112640467018, 105.929166781006, 106.096711684011, 107.448366070023, 113.134225119007]"
c1ccc2c(c1)CN=N2,"[None, None, None, None, None, None, None, None, None, None, 111.406692842017, 111.581767853003, 113.252824319993, 111.29625125801, 81.177074276006, None]"
C[C@@H]1CN2CCO[C@]2(C)O1,"[None, None, None, None, None, None, None, None, None, None, None, 101.519033529012, None, None, None, 92.2576281979954, None, 92.7433201640176, None, 93.5634744270157, None, 103.092826100998, None, None]"
C1C[C@@H]2CCN(C1)C2,"[None, None, None, None, None, None, None, None, None, 96.0948457330452, None, 97.0875649710357, None, None, 97.2312645320296, None, 94.4507721530227, None, 97.799787686021, None, 98.367683331014, None]"
C1C2CC3C1C3C2,"[None, None, None, None, None, None, None, None, None, None, None, 108.946230053022, None, None, None, None, None, None, None]"
C=CC(=O)N(C)C,"[None, 94.2581268899741, None, None, None, None, 110.416483639949, None, 105.489282972011, 90.9555470230012, None, None, None, None, None]"
C1C[C@@H]2C[C@@H]2O1,"[None, None, None, None, None, None, None, 90.6041419830323, None, 94.6471824700262, None, None, 107.538099857011, None, None]"
C1=NCN=C2N=CC=C12,"[None, None, None, None, None, None, None, None, None, None, 101.468205300033, 56.6678277540346, None, 109.17715336501, 115.860751724007]"
CC(=O)c1cccnc1,"[86.4004591919804, None, 98.0909518619993, None, None, None, None, None, None, 96.2617631270161, None, None, 110.183677801037, 113.289219842044, 106.288729438026, 104.635243223027]"
NCCCCCCCCN,"[86.5265885010186, 80.953681072035, 87.7646637579961, 87.5644883870377, 87.7728213750111, None, None, None, None, 98.2315138780368, None, 90.406476648032, None, 97.4552852450347, None, 96.1582241420279, None, 97.2733076350304, None, None, None, None, None, None, None, None, None, None, None]"
C/C=C/C(=O)CCCC,"[101.488913096981, None, 96.8233836819893, None, 82.7420817219784, 82.381264046962, 87.6699098989856, 89.1960117869849, 83.9719993620121, None, None, 104.911347183008, 107.460288740993, 89.0585873160108, None, 97.8186129560091, None, 97.0053612919936, None, 99.6308589479994, None, None]"
CC1=CC=C[C@H](O)[C@@H]1O,"[103.61303106204, None, None, None, None, None, None, None, None, 81.1632690780409, None, None, 110.102729140027, 109.644647570043, 110.119044374022, None, 106.881725443027, None, 106.514005169028]"
NC(=O)NCC(=O)O,"[102.871942932985, None, 96.8641717669933, None, 88.9600684029742, None, None, 113.917356350992, None, 105.723971337989, None, None, None]"
CC(C)=C(C)N,"[None, None, None, 95.7459507289987, 99.5386151250004, 82.7979300229979, None, None, None, None, None, 86.6175773060029, None, None, 82.893311390989, None]"
CC(=O)NC(N)=O,"[90.7296437830009, None, None, 106.994049554029, 105.61290224502, None, 97.2274994780391, None, None, 116.229099507041, None, None]"
C[C@H](O)CC(C)(C)N,"[None, None, None, 84.290773933992, 82.026093952967, None, 88.7134573659905, 101.299405378996, None, None, None, 106.385993332994, 99.1941126839963, None, None, None, None, None, None, None, 100.671896379011, None]"
CC(C)=C[C@H](N)C(=O)O,"[95.9134956320394, None, None, None, None, None, None, 110.618541538009, 86.7317839440356, None, None, None, None, None, 107.42765827304, None, 99.8486045710203, None, None]"
O=C(O)[C@@H]1CO1,"[None, 110.960533943073, None, None, None, None, 113.796874623082, None, 103.650054093089, None]"
NCCC[C@H](O)CN,"[87.2701866660317, 81.9074947520167, 89.666016028011, None, None, None, 87.8167470050429, 101.797647525022, None, 91.9200283560273, None, 95.119696747046, None, 96.9978311840482, None, None, 106.85223252003, 93.2547399990462, None, 98.8991834540275, None]"
CC(C)CCCC(=O)O,"[86.9238016980145, None, 85.8821367579336, 88.0815558030164, 84.6026459069894, 95.2558661999876, None, 111.574865253985, None, None, None, 94.7049132979875, None, None, None, 97.4427350649951, None, 97.3341760079838, None, 91.2749491040152, None, 113.112889812989]"
CC(C)=CCN=C(N)N,"[97.6297327469866, None, None, 87.2670491209683, 66.1689415230166, None, 98.567858702008, None, 86.6884858230022, None, None, None, None, None, 108.119173191006, 73.8151386880092, None, 96.8804870010235, None, None, None]"
O=C1CCCC12CC2,"[None, None, None, None, None, None, None, None, None, 90.6555977210451, None, 96.7022744450454, None, 94.6973831900421, None, None, None, None, None]"
CCCC[C@H](O)CC,"[89.0767850770006, 86.1864786229856, 88.2880062639945, None, None, None, 89.8505036739733, 100.102118207022, None, None, 96.9633181890284, None, 95.8275268990067, None, 97.4063395430156, None, None, 103.519532221026, 97.2350295860201, None, 98.9198912510109, None, None]"
CC(=O)CC(C)(C)C,"[82.7809872799872, None, 82.7420817220141, 78.590482178009, 86.1839685870276, None, None, 94.2267514400176, None, None, 90.3650610539226, None, 100.298528524026, None, None, None, None, None, None, None, None]"
CC/C=C/CCCC,"[75.43160187203, 98.5534259950088, None, 99.4896694229992, 74.0855950670041, 87.7652912669945, 88.7435777980214, 100.269663110027, None, None, 83.479404797043, None, 106.511495133034, 106.144402368034, 83.8703429040191, None, 97.4402250290371, None, 96.9984586930467, None, 100.093333081045, None, None]"
C[C@](O)(CC(=O)O)C(=O)O,"[None, None, None, 99.3898954919657, None, 114.701742600973, None, None, 111.037090040951, 102.521792910977, None, None, 113.137362663999, 94.2311440030065, None, 113.845820324994, None]"
CCN(C)C,"[81.3389715980253, 79.0090306809867, 78.9004716239932, None, 99.5618329579775, None, None, 90.4660900030064, None, 91.5692508250034, None, None, None, None, None]"
CCC(=O)C(=O)O,"[82.9566898000073, None, None, 83.9425064390152, None, None, 100.61793060504, None, None, 86.544786262044, None, None]"
COc1ccc(N)cc1N,"[52.0098284469882, 101.815845286012, None, None, None, 104.664736146024, None, None, 108.099720412055, None, 95.8237618450519, None, None, 110.353105231073, 112.640375535934, 88.9010825570518, None, 112.647278135024, 92.6805692639977, None]"
Cc1cccc(C(N)=O)c1,"[103.117926461041, None, None, None, None, 99.7413005320059, None, None, None, None, 90.1441778860165, None, None, 111.261738263026, 111.133098918066, 109.290104985046, 110.848837341034, None, None]"
CC1NC(=O)N1,"[None, None, None, None, None, None, 101.333918374016, None, None, 94.5900791510277, None, None]"
CCCC[C@H](C)O,"[89.1684013909833, 86.3904190479701, 88.5848180209942, None, None, None, 100.066350194006, None, None, 97.026696598011, None, 96.0176621260261, None, 97.6629907240097, None, None, 100.801163233005, None, None, 103.66323178202]"
CC(=O)CCC=O,"[86.8648158519851, None, 85.3324388740016, 78.7015512709782, 85.8451137269914, None, 95.4805144220268, None, None, 92.0016045260354, None, 90.9649596580131, None, 90.0331087930116]"
NC(=O)CCCCC(N)=O,"[103.623071206015, None, 89.32339611402, None, 91.7330306739644, None, None, None, None, 115.390119974019, None, 90.844477930032, None, 95.0192953070141, None, None, None, None, None, None, None]"
N#CCNCC#N,"[None, None, 75.7365712459734, None, None, None, 83.7241333069959, None, 99.1213216400017, None, None]"
CC(=O)OC[C@@H]1CCCO1,"[94.9515243349712, None, 100.338061590997, 94.2323990210033, None, None, None, None, None, None, 97.325390882006, None, None, 98.8640429500092, None, None, 97.2055366630232, None, 96.5792826810349, None, 92.2827285580034, None]"
CCOC(C)(C)C,"[86.0264638279972, 84.7369328329713, 84.2581434660031, 84.5367574619774, None, None, 101.281207618006, None, None, 92.4678437130354, None, 100.13537618401, None, None, None, None, None, None, None, None]"
CCC(CC)OC=O,"[None, 87.5343679550068, None, None, 96.6150506940159, 101.508365876003, None, None, None, None, None, None, 97.526193762034, None, None, None, None, None, 97.2588749280312]"
N[C@@H]1CCOC1=O,"[None, None, None, None, None, None, None, 99.3647951320291, None, None, 98.6400222370398, None, 94.8762232550187, None]"
C1=CC[C@@H]2C[C@@H]2CC1,"[None, None, None, None, None, None, None, None, None, 105.225729191999, 105.186196125027, 82.4113844790286, None, None, 107.241915609009, None, None, 96.1864620470279, None, 83.245971449026, None]"
CC(C)(CO)NC=O,"[83.4756397430169, None, None, 100.098980661995, None, 99.653449271978, None, None, None, None, None, None, None, None, None, 105.105247464018, 109.353483393993, 94.5957267320134]"
C=CCC(C)C,"[None, 99.824131719993, 73.0545977799854, 88.3124791150041, None, 109.579386633993, None, 105.622942388977, 84.7325402700003, None, 95.5112623630026, None, None, None, None, None, None]"
C=CC1CC1,"[None, 108.053284746012, None, None, None, 109.136992789004, None, 104.704896722012, None, None, None, None, None]"
CC1CCN(C)CC1,"[None, None, None, None, 81.7129669619728, None, None, None, 100.457288301017, None, None, 95.6442942710056, None, None, None, None, 91.6414143600174, None, None, None, None, None, None]"
CCC1=NCCN1CCO,"[80.8087264930086, 100.917879906996, None, None, None, None, None, None, 94.6804404470136, None, 99.4344486310316, None, None, 87.6761849890054, None, 83.8195146750047, None, 86.5887118920045, None, 87.145312375026, None, 90.8218876060176, None, 103.362027462032]"
Cc1ccc(C=O)c(O)c1,"[103.222720464027, None, None, None, 107.379967589017, None, None, 120.282807647007, None, None, 89.498471125006, None, None, 112.585154744038, 111.396025189008, 92.1384014880467, 96.5159042720165, 113.836407689982]"
C/C=C(\C#N)C(=O)O,"[107.827381505994, None, None, None, 99.7067875370217, None, None, 82.9328444580318, None, None, 108.562822054027, 114.588163472046]"
C=C[C@H](C)C(=O)CC,"[None, None, None, None, None, 84.2663010829825, 84.270066136973, 109.457649888015, None, 106.660214766016, None, 100.730254716006, None, None, 89.212327021015, None, 100.403322527011, None, None]"
CCc1ccc(CO)nc1,"[78.9211794209944, 102.907710946002, None, None, None, 97.964195044034, 87.3800007410042, None, None, None, 100.130983621056, None, None, 87.1151919430663, None, 110.27341158806, 112.046124513043, 78.5961297589947, None, 104.046012272017, 106.515260186989]"
C=C(OC)N(CC)CC,"[None, 97.6717758500232, 53.5152225380041, 95.5683656819833, 67.0913797530062, 80.5527028210129, None, None, 112.330386090039, None, 97.0078713280229, None, None, 92.4182705020178, None, 99.9791264430475, None, None, None, None, None, None, None]"
CCOCC(=O)OCC,"[89.7814776839692, 87.5870787109807, 79.8304399619816, 88.0175498849996, None, 99.647801691028, None, 90.3079577349954, 101.583039447029, None, None, 95.7195953510295, None, 85.449155548028, None, 96.1990122270319, None, 101.502090786019, None, None]"
C=CC(=O)OCC(=C)C,"[None, 104.233009954008, None, None, 82.4320922759763, 95.6831998290144, None, 100.608517970028, 110.817461891042, None, 111.939447983027, 83.3545305060373, None, 110.826874526018, None, None, None, None]"
CCC/C=C/C(N)=O,"[89.9615727669782, 72.5481980169619, 100.597850316984, None, 99.7074150459844, 100.332414010012, None, 99.9665762630079, None, None, 97.1264705290088, None, None, None, 108.400924732008, 109.343443250018, 112.051772093993, None]"
C[C@@H]1CCCC(=O)O1,"[None, None, None, None, None, None, None, None, 101.849730772033, None, None, None, 96.9256676490164, None, 95.7578734000042, None, 90.5627263890299, None]"
Cc1cccc2c1CCC2,"[103.129849132011, None, None, None, None, None, None, None, None, None, None, 89.7783401390485, None, None, 111.032697478034, 110.880212791026, 111.251070610017, 86.5843193290156, None, 95.3600326940456, None, 86.8861511580382, None]"
Cc1cnc2[nH]ccc2c1,"[103.806931343014, None, None, None, None, None, None, None, None, None, None, 89.7726925579914, None, None, 106.479492174008, 98.8897708190156, 117.182913187022, 117.816697276992, 110.811814310021]"
C[C@H]1CN(C)C[C@@H](C)C1=O,"[None, None, None, 81.9602055079906, None, None, None, None, None, None, 100.69260417603, None, None, None, 91.1381521420039, None, 92.2293902929953, None, None, 91.101129111026, None, None, 100.677543959996, None, None]"
CCNc1nnnn1CC,"[84.8718472679874, 76.3251746879855, 112.929657184988, None, None, None, None, None, None, None, 100.594085262993, None, None, None, None, 89.1345159049975, None, None, 100.176164269014, None, None]"
CC(=O)[C@](C)(O)C(=O)O,"[90.6154371451108, None, None, None, None, None, None, 112.022279171103, 94.1181923831133, None, None, 101.206534047123, None, None, 107.147161750106, None]"
C=C(C)/C=C/C(C)C,"[None, 99.4212709419935, 111.931917875011, None, 97.5858071169905, 69.6051808070087, None, 110.981869249019, None, 90.8739708529932, None, None, None, 106.147539913026, 77.6209807729955, None, None, None, None, None, None]"
CCCCN(C)C,"[89.1219657249935, 86.6960159309832, 79.6164593930225, 78.8948240429896, 78.7580270809783, None, 99.4357036489571, None, None, 96.998458693011, None, 96.5723800820166, None, 90.9273091180012, None, 91.514030033018, None, None, None, None, None]"
O=C1CCC=C1CO,"[None, None, None, None, None, 104.896914476009, 83.3564130329969, None, 91.3358174770399, None, 82.6084223050305, None, 110.457899234022, 75.9524343420348, None, None]"
C=C1C[C@@H]2CCCC(=O)[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 109.359758484013, None, 86.2956651889953, None, None, 97.2733076349948, None, 96.5573198659833, None, 89.1796965529904, None, None]"
C=CCOC=O,"[None, 98.5942140800484, 80.7189927060568, 101.081032247048, None, 110.024290515083, None, 107.514254515071, 82.6661531330988, None, 98.1875882480763]"
CNc1ccnc(N)c1,"[82.4000893170215, 104.034717110045, None, None, None, None, None, None, None, 91.8949279960194, None, None, 95.1918602820065, 113.91233627904, 105.801154945009, None, None, 113.517005609039]"
CCCn1cc(C)cc1C,"[89.7293944371364, 80.9605836710889, None, None, None, 108.338173832095, None, None, 109.307675237073, None, 100.231385061124, None, None, 97.287740342101, None, 90.981902401113, None, 117.723198436121, 89.3246511321238, None, None, 117.185423223123, 85.6744312791369, None, None]"
CCOC(=O)CCC(=O)O,"[90.4033391029686, 98.5973516249692, 102.337305264944, None, 94.3955513610195, 83.2246361429729, 95.9373409739791, None, 112.721951705978, 101.470087826993, None, None, 96.2529780011097, None, 94.0554414828794, None, 93.8464809859789, None, 112.506088610023]"
CC[C@H](C)CCCC(=O)O,"[88.7849933920239, None, None, None, 87.9328361700352, None, 95.8112116649766, None, 111.840929069991, 99.217330517009, None, None, 96.6282283830183, None, None, 99.4978270400142, None, None, 97.0543069940127, None, 97.8286531000195, None, 91.8729651810035, None, 113.366403449027]"
COC(=O)C1(CO)CCC1,"[89.9214121910083, 99.9257881780038, None, 92.1170661820292, 78.5471840570469, 94.4946977830188, None, None, None, None, 98.1555852890144, None, None, 94.5474085390284, None, 102.472219700031, None, None, 94.8479853500543, None, None, None]"
C#C[C@](C)(CC)NC(C)C,"[None, None, None, None, 90.9273091179655, None, 81.4142726780135, 81.5058889919962, None, 130.764090474012, 101.502090786019, None, None, 98.5860564629977, None, 99.5938359170215, None, None, 93.0966077310174, 92.5362421940054, None, None, None, None, None, None]"
C[C@@H]1C=CCC1,"[None, None, None, None, None, None, 100.726489661998, None, None, None, 112.258222554989, 112.039221913989, 83.9669792899891, None, 95.6078987489905, None]"
C=C(C)[C@@H]1CC1(C)C,"[None, 95.3317947889742, None, None, None, 94.8053147380193, None, None, 108.182551600024, None, 86.7813571550175, None, None, None, 106.84219237602, None, None, None, None, None, None, None]"
C[C@H](O)C1(O)CCCCC1,"[None, None, None, 98.3614082410298, None, None, None, None, None, None, 100.009874384041, None, None, None, 103.49380435202, 103.840816829036, None, None, None, None, 98.2785770530249, None, None, None, None, None]"
N#CCCC1CCCC1,"[None, None, 83.8904231920397, 86.5541988970203, None, None, None, None, None, 91.9808967290164, None, 98.9349514670086, None, 93.7316468390192, None, None, None, None, None, None, None, None]"
CN(C)CN(C)C=O,"[80.8658298120071, None, 75.7215110300115, 91.1983930060301, 94.1909834270366, 96.0609602470237, None, 92.8236413160288, None, None, None, None, None, 91.3358174770042, None, 93.459307933029, None, None, 92.7841082490216]"
CCC1=NCCC1,"[79.8881707900142, 98.4222766140188, None, None, None, None, None, 100.168634161033, None, None, 86.4362272050328, None, 85.4993562680439, None, 95.8915328170235, None, 87.5676259320298, None]"
CC1=CC[C@H](C(C)C)CC1,"[100.818105975998, None, None, None, None, 86.4261870610224, None, None, None, None, 88.0457877900353, None, None, 107.893269951006, 83.040776006009, None, None, 94.4413595180108, None, None, None, None, None, None, 96.8823695280187, None, 84.8341967280111, None]"
CC[C@H](C)C(=O)C(=O)O,"[90.2219890019985, None, None, None, None, 82.5149234639812, None, 107.621558553978, 100.151691418004, None, None, 97.8223780099996, None, None, 100.525686781987, None, None, None]"
c1ccc([C@@H]2CN2)cc1,"[None, None, None, None, None, None, None, None, None, None, 111.28432858704, 111.006969609027, 108.330016215044, None, 102.071241449045, None, 91.4468865700448, None, None]"
C=Cc1ccc(N)cc1,"[None, 115.709522054997, None, None, None, 106.493297372009, None, None, None, 108.992038210014, None, 101.503345804016, 109.999190155003, 111.599338104994, 90.946134388025, None, None, None]"
C1CN(CN2CC2)CCO1,"[None, None, 78.8929415159944, 74.3736216979903, None, None, None, None, None, None, None, 95.5325976690023, None, 92.5826778599951, None, 91.0597135169879, None, 104.750077369987, None, None, None, None, None, None, None]"
O=C(O)C1=CCCC1,"[None, None, 110.137242135012, None, None, None, None, None, 112.270145226013, 113.874058229994, 78.9964805010183, None, 94.6955006630112, None, 85.0870828550147, None]"
CN(C)CCNC(=O)CO,"[79.4194215670206, None, 81.8566665230024, 75.9122737660292, None, 103.951258413006, None, 86.2962926980293, 92.3172415530232, 92.4063478310123, None, None, None, None, None, 89.5254540120449, None, 89.1759314990713, None, 108.776802623022, 81.7644227000212, None, None]"
C=C(C)C[C@](C)(O)CC,"[None, 96.3671846390353, 96.7480826020011, None, None, None, None, 88.2553757960412, 110.237643575008, None, 86.8805035770168, None, None, 88.4706113830329, None, 98.9556592640276, None, None, 104.824123432014, 96.0120145450046, None, 99.0943387530342, None, None]"
CC1=C(C)C(=O)OC1,"[None, None, 112.068714837022, None, None, None, None, None, None, None, None, 89.2380548900214, None, None, None, None]"
CC/C=C/CO,"[75.7735942769513, 99.6729020509646, None, 97.46281535298, 81.2285300139831, 100.442855594018, None, None, 83.4875624139868, None, 106.426781417998, 108.032576949011, 80.8570446859936, None, 103.316846814003]"
CC(=O)[C@@H]1CCC[C@@H]1C,"[84.1087963240234, None, None, None, None, None, None, None, None, 94.3459781500019, None, None, None, 95.6794347750239, None, 94.6898530820255, None, 95.1793101020025, None, None, 99.3453423530069, None, None]"
OCC#CCOCCO,"[None, 120.354343673041, None, 118.861499762029, None, 88.0137848310091, 85.7045517110252, 97.6040048780159, 104.354119191024, 81.7581476100371, None, 81.5033789560382, None, 96.0076219820514, None, 94.0886994600451, None, 104.639008277018]"
CO/C=C(/C#N)COC,"[61.8115190269961, 103.500706951002, None, None, None, None, None, 88.8571569269843, 97.1390207090128, None, None, 107.567592780007, 80.6794596390139, None, 95.8589023490345, None, None]"
CC(C)C(C)(C)N,"[86.5152933389758, None, 76.5454303470001, 82.1101801589687, None, 85.6788238419832, None, None, None, 94.782724414005, None, None, None, None, None, None, None, None, None, 98.9085960890038, None]"
CCC[C@H](CC)C(C)C,"[88.1248539240141, 84.9835438699908, None, None, 86.6696605529784, None, 84.5913507450179, None, 100.140396255997, None, None, 96.1387713630056, None, 94.6170620380309, None, None, 94.7312686760279, None, 99.0817885730302, None, None, 92.163501848019, None, None, None, None, None, None]"
CCC[C@@H]1CCOC1=O,"[89.4470153869932, 88.0031171779647, None, None, None, None, None, None, None, 99.6082686239851, None, None, 96.2134449339954, None, 97.1509433800184, None, None, 97.7226040790019, None, 95.0387480860007, None]"
CC(C)(O)[C@H](O)C(=O)O,"[87.5996288909847, None, 98.4894200770277, None, None, None, None, 112.977347869011, None, None, None, None, None, None, 107.574495379026, None, 105.691968379035, None]"
NC(=O)CN1CCCC1,"[104.105625627009, None, None, None, None, None, None, None, None, None, None, 85.872724122993, None, 90.4598149130044, None, 96.0597052289912, None, None, None, None, None]"
CC(=O)/N=C(\N)NC#N,"[None, None, 99.0667283569612, None, 115.748427613006, 95.3311672799758, None, None, 95.6530793970191, None, None, 114.443208893019, None, 100.437208012997]"
C=C(C)[C@@H]1CO1,"[None, 98.651944907974, None, None, None, None, 110.319219745016, None, 86.4123818629859, None, None, None, 103.160597073005, None]"
CC(C)OC1CCCCC1,"[84.96973867199, None, 85.0795527469981, 86.3853989759827, None, None, None, None, None, None, None, None, None, 92.0637279169856, None, None, None, 92.3040638639852, None, None, None, None, 97.6811884849994, None, None, None, None, None]"
O=C(O)C=C1CCCC1,"[None, 110.624816627993, 109.505340572002, None, None, None, None, None, None, 112.136485808993, 111.355237104004, 82.8067151489936, None, 96.9281776850101, None, None, None, None, None]"
NC(CC(=O)O)CC(=O)O,"[86.144435519949, 77.8035858920339, None, None, None, None, None, None, None, 106.556048271993, None, 87.6059039809688, None, None, None, None, None, None]"
CCc1c(N)cccc1N,"[76.6866198719647, 101.347096062982, None, 104.622693043023, None, None, None, None, None, None, None, None, None, 89.3372013119851, None, 90.8702057990383, None, 112.39439200802, 110.644896916014, None, None, None]"
CCN1CCC[C@H](C)C1,"[81.136286191002, 84.5995083619616, None, None, None, None, None, None, None, 99.3654226409918, None, None, 90.5269583760132, None, 90.8388303490105, None, 98.4844000050047, None, 97.8738337480124, None, None, 100.397047436991, None, None, 90.766039305016, None]"
C=C1CC(=O)OC1=O,"[None, None, None, None, None, None, None, None, 111.200869890001, None, 82.921549295989, None]"
C1=C2CCCN=C2CCC1,"[None, None, None, None, None, None, None, None, None, None, None, 107.287723766001, 85.0883378730115, None, 97.6422829270263, None, 79.386791098996, None, 88.6751793170158, None, 97.5952197520024, None, 79.7400786659958, None]"
O=C1C[C@@H]2CC[C@@H]2N1,"[None, None, None, None, None, None, None, None, None, 94.4093565590203, None, None, 98.7065381910145, None, 99.8140915760361, None, None, 109.011490989036]"
CCO[C@H](C#N)N(C)C,"[88.6431763580252, 89.8028129899867, None, None, None, None, 83.7115831269919, None, 101.625710059028, None, None, 94.4419870270449, None, None, 93.8220081350407, None, None, None, None, None]"
C[C@@H]1C=COCC1,"[None, None, None, None, None, None, None, 100.448503175004, None, None, None, 111.958273253015, 109.40305660501, 94.202278589008, None, 98.9964473490317, None]"
CC[C@]1(C)CCCC(=O)O1,"[88.8853948320201, None, None, None, None, None, None, None, None, None, 99.0284503080222, None, None, 96.0415074680015, None, 99.6402715830113, None, None, 96.0979832780016, None, 95.6618645229969, None, 89.8241482960041, None]"
CCCCCCCCNC,"[89.1401634859832, 87.4207888259725, 87.683087587988, 87.6335143769705, 87.5557032609886, 87.6335143770062, 80.4159058590016, 82.7690646090173, 82.2519971929673, 100.073252792988, None, None, 96.9746133509998, None, 97.2551098740051, None, 97.1892214289931, None, 97.2400496580074, None, 97.1283530560041, None, 97.3341760080195, None, 90.0908396210085, None, 92.8776070899996, 91.2573788520239, None, None]"
O=C1OCCCO1,"[None, None, None, None, None, None, None, 94.9006961060282, None, 99.0460205600135, None, None, None]"
O=C[C@H](O)C(=O)O,"[None, None, None, None, None, 112.231239668004, 91.5981162390197, None, 112.667985932043, None]"
C=CCN1C(=O)CCC1=O,"[None, 94.3108376459837, 98.6136668589637, None, None, None, None, None, None, None, 110.078883798016, None, 108.008731606999, 82.2595273010197, None, 93.7341568750485, None, None, None]"
O=CC#Cc1ccccc1,"[None, 113.749183939024, None, 140.664299966985, None, None, None, None, None, None, 86.4726227270122, 112.435180093024, 111.563570092013, 111.372807356031, None, None]"
Cc1cccc(N)c1N,"[103.357634899007, None, None, None, None, 106.228488574035, None, 106.963929122033, None, 90.0569541350584, None, None, 111.448735945053, 111.570472691031, 111.583022870928, 84.2744587000332, None, 83.9745093980414, None]"
O=NC1CCCCC1,"[None, 38.7894688350152, None, None, None, None, None, None, 63.4995182370147, None, None, None, None, 96.5686150280261, None, None, None, None, None]"
CN[C@H](C)CCO,"[83.0332458979567, None, None, None, 89.0529397349894, 97.3919068359807, 91.8277845330106, None, None, 94.2261239309835, None, 100.169261669996, None, None, 97.969842624984, None, 91.2034130780175, None, 105.237024354006]"
C#CCN1C(=O)CNC1=O,"[None, 115.760350284011, 95.6135463300119, None, None, None, None, None, None, None, 131.84466097203, 85.1278709400187, None, 83.838967454027, None, 106.787599093015]"
Nc1ccc(N)nc1,"[104.934565016021, None, None, None, 105.406451784006, None, None, None, 86.3427283639121, None, 110.993164410991, 111.844066614911, 89.8009304630271, None, 105.654945348021]"
CCCCC1(C#N)CC1,"[89.3666942349107, 88.2578858319636, None, 92.6052681839738, None, None, None, None, None, 100.235150115007, None, None, 96.4544083899935, None, 97.6033773690175, None, 96.9639456979911, None, None, None, None, None]"
C/C(=N\O)C(=O)CO,"[None, None, 65.6280287649912, 95.2627687989701, None, None, 90.6091620550197, 89.01654421301, None, None, 81.6514710800211, 77.695654344021, None, 108.603610139031]"
C=CN(C)C=O,"[None, 113.415976660045, None, None, None, 111.330764253066, None, 109.212921378098, None, None, None, 93.9751203310822]"
O=C(O)/C=C/C1=CCCC1,"[None, 112.82235314601, 108.034459476006, None, 122.311544243986, None, None, None, None, None, 112.735129395016, 111.781315714998, 109.372936173015, 112.828628236029, 75.4805475740135, None, 95.3104594830281, None, 87.2984245709961, None]"
C[C@H](O)CC[C@H](C)O,"[None, None, None, 91.333934950009, None, None, None, 101.294385307008, None, None, None, 103.956278485029, 96.5284544520205, None, None, None, None, None, None, None, None]"
CCOC(=N)CO,"[90.1636306650031, None, 100.870816732008, None, 97.8311631360131, 90.2521094340294, 101.311328050037, None, None, 96.1883445740231, None, 98.8132147210306, 83.8741079580453, None, 103.159342055008]"
ON=C1CCC1,"[61.3157869170349, None, None, None, None, None, 83.2296562150315, 86.7964173710151, None, 99.2524710210273, None, None, None]"
C#CC(C)(C)NC,"[None, 115.297248641968, 70.9292247969831, None, 70.7315594619828, 84.1815873679823, 130.796720942001, None, None, None, None, None, None, 98.0445161960095, 93.1060203659936, None, None]"
C=CC[C@H](C#N)CC,"[None, 101.017026328995, None, None, None, None, 91.7267555839803, 109.401174078015, None, 106.194603088014, 85.7001591480007, None, None, 98.5189129999889, None, 100.377594658005, None, None]"
OOCc1ccccc1,"[43.8528389560012, 59.8285905870088, 100.606635443033, None, None, None, None, None, None, None, 86.4092443180295, None, 112.984250468029, 111.153179206015, 111.33892187001, None, None]"
CC1(C)C(=O)C[C@@H]1C(=O)O,"[80.5552128570423, None, None, None, None, None, None, None, 112.633472937023, None, None, None, None, None, None, None, 94.2229863860271, None, None, 112.314698365043]"
C[C@@H]1[C@H](C(C)(C)C)N1C,"[None, None, None, 82.1566158249585, None, None, None, 79.8003195299864, None, 96.7273748050177, None, None, None, None, 98.9732295160189, None, None, None, None, None, None, None, None, 94.7024032619938, None, None]"
O=C(O)CCOCC(=O)O,"[None, 112.915851986988, None, 83.7517437029975, 86.2291492350205, 82.155360807033, None, None, 110.823109472063, 109.618919701036, 94.3007975020447, None, 95.1014989860206, None, 84.3773701760587, None, None]"
CCc1ccncc1C#N,"[79.8693455200261, 104.782707837976, None, None, None, None, None, None, None, None, 100.773552837004, None, None, 86.9733749089964, None, 112.776544989018, 106.578011087009, 107.372437481001]"
CCC(=O)OOC(=O)CC,"[87.3561553989574, None, None, 89.1815790799857, 45.4912649550022, None, None, None, None, 100.911604816976, None, None, 92.2306453109922, None, None, None, None, None, None]"
C/C=C/C(=O)C#COCC,"[102.460924538024, None, 94.1891009000057, None, 108.33566379603, None, 118.30991935103, 52.8488079800102, None, 83.8527726520278, None, None, 105.776682094035, None, 97.3140957200345, None, 101.85475084402, None, None]"
CO/C=C(/C#N)OC,"[53.3859556840094, None, None, None, None, None, 54.6497588100289, None, None, None, 107.886367351916, 95.9837766400403, None, None]"
c1ccc(N2CCC2)cc1,"[None, None, None, 99.9822639880396, None, None, None, None, None, None, None, 112.056792166052, 110.545122985052, 111.544744822025, None, None, 100.857011534043, None, None, None, None, None]"
CCN1CCC1,"[82.8807612110028, 81.4205477679799, None, None, None, None, 100.309823685997, None, None, 90.8564006010019, None, 93.064604772009, None, 100.90595723599, None, None, None]"
CCCON(N=O)C(C)=O,"[90.6443025590023, 89.3321812399621, None, 40.3789491319971, 26.5819087490176, None, 65.1385717449785, 88.9814037089917, None, 99.5888158450342, None, None, 97.3655514580116, None, 95.9480086270236, None, 96.7003919179788, None, None]"
CC(=O)/C=C(/C)N(C)C,"[None, None, 93.0784099700276, None, 88.2597683589945, 87.6837150970221, 67.2231566430302, None, 94.1985135350176, None, None, 101.667753162029, 86.6966434400173, None, None, 90.2339116730397, None, None, None, None, None]"
CC1(C)CCNC1,"[85.3293013289739, None, None, None, None, None, None, None, None, None, None, None, None, 96.0722554090309, None, 88.5208121030131, None, 90.4296944810091, 89.4451328600337, None]"
CCOC[C@H](O)CC,"[87.8663202159891, 86.0979998539593, 88.2283929090024, None, None, None, None, 101.37470645902, None, None, 93.9443723900172, None, 95.6009961500079, None, None, 105.509990768995, 98.5590735759945, None, 100.302293578016, None, None]"
CCOC(=O)/C=C(/C)OC,"[89.2738229029668, 89.4181499729591, None, None, 109.191586071974, None, 98.8100771760028, None, None, 101.413612017028, None, None, 98.3896461460299, None, 112.09381519703, 90.1360202690015, None, None, 97.3511187510124, None, None]"
CC(=O)OCCON(C)C,"[95.1058915490095, None, 100.28848837998, 93.2321496749605, 84.4520437469416, 53.5604031859614, 53.8597249789904, 67.2589246559756, None, 97.2783277070178, None, None, 95.870197511006, None, 92.6981395160246, None, 94.8699481649632, None, None, None, None, None]"
C=CC1=CCC[C@@H]1C=C,"[None, 120.265864904015, None, None, None, None, None, None, None, 109.119422537013, None, 99.1464220000097, 112.407569697022, 78.2710800970306, None, 95.5100073450236, None, None, 105.349348465008, 109.305165201008, None]"
CC1=C[C@H](C)C[C@H](C)C1,"[100.53070685401, None, None, None, None, None, None, None, None, 88.0395127000155, None, None, 108.461165595999, None, 100.841951318009, None, None, 97.9208969230006, None, None, 100.462935882003, None, None, 85.4083674630239, None]"
C[C@@H]1CC(=O)O[C@H](C)C1,"[None, None, None, None, None, None, None, None, None, 100.814968431006, None, None, None, 91.219728312012, None, None, 101.863535969998, None, None, 97.5155261090253, None]"
NC(=O)Cc1cccnc1,"[None, None, 76.4086333850245, None, None, None, None, None, None, None, 113.328125400017, None, None, None, 110.744043338013, 112.235632231028, 106.416741274024, 105.615412281014]"
OCOCOCO,"[99.6327414749946, 89.7362970360119, None, None, None, None, 102.802916943016, 98.0501637769952, None, 98.6607300339875, None, None, None, None]"
Cc1ccc(C(=O)O)[nH]1,"[111.025167370017, None, None, None, 118.540842663018, None, 110.539475403995, None, None, 87.1133094159998, None, None, 117.989889761018, 118.620536306031, None, None]"
CC#CC#CC(C)(C)O,"[128.602321969012, None, 162.625859948968, None, 114.615146359013, None, None, 80.1849825469782, 87.6824600789896, None, None, None, None, None, None, None, None, 105.577761741002]"
C[C@]1(CN)C=CC=CC1,"[None, None, 87.3624304890129, None, None, None, None, None, None, 100.044387379025, None, None, 91.2209833300444, None, 97.9786277510332, None, 109.235511702041, 109.699240853012, 110.403305951018, 109.022158642009, 75.9348640900435, None]"
CCCCNCC(C)(C)C,"[89.1050229820006, 87.5362504819664, 80.5771756719868, 81.413017659981, 83.13929491901, 77.7496201179918, 87.4364765510042, None, None, 100.196244556999, None, None, 96.993438620988, None, 97.3881417819902, None, 90.479895201025, None, 91.9124982480107, 90.860165655028, None, 99.9345733040173, None, None, None, None, None, None, None, None]"
CC(C)O[C@H](C)CO,"[86.0164236840226, None, 87.0700112950021, None, None, None, 97.9704701339824, None, None, None, 92.9541631880203, None, None, None, None, 101.436202341007, None, None, 94.0159084160149, None, 105.979367501022]"
Cc1ccnc(C(=O)O)c1,"[104.190966851008, None, None, None, None, 104.484641062979, None, 115.075110455993, None, None, 90.9191515010218, None, None, 112.83239329002, 107.593320649014, 114.767631046021, 114.419991060007]"
Cc1cccnc1C(=O)O,"[108.670126093042, None, None, None, None, None, 103.43481850599, None, 114.463916690003, None, 90.7854920840382, None, None, 111.030814951074, 112.646650626025, 107.89389746004, 114.591301017038]"
C=CC1(OO)CCCCC1,"[None, 96.7217272239963, 58.0784679860043, 49.5543857300167, None, None, None, None, None, None, 109.191586072009, None, 106.908080821032, None, None, None, None, None, 97.5682368650349, None, None, None, None, None]"
C=N/C=C/C,"[None, 89.8404635299986, None, 104.758234987002, 97.4213997589954, None, 104.756979969005, 108.182551599989, 81.7255171419946, None, None]"
C=C(C)/N=N/C,"[None, 102.214941010038, None, None, 57.6272890150377, 112.334151144029, None, 90.8865210330328, None, None, 80.4868143760366, None, None]"
CC(C)[C@](C)(O)C#N,"[89.1200831979983, None, None, None, None, None, None, None, None, None, 95.9593037890307, None, None, None, 101.209671592008, None, None, 105.337425794038]"
Cc1nc(=O)n(C)[nH]1,"[108.480618375021, None, None, None, None, 69.9609784100378, None, None, 94.0585790280142, None, None, 93.5471591930213, None, None, 73.1474691120184]"
C=Cc1cnccn1,"[None, 112.403177134034, None, None, None, None, None, None, 109.737518902022, None, None, 106.346460266059, 107.216187740039, 106.198995651039]"
CCC(=O)Cc1ccco1,"[84.234925633026, 85.1291259579799, None, 69.5449399430181, 104.335293921, None, None, None, None, None, 100.353749316029, None, None, 89.0654899150291, None, 80.3406047790134, None, 118.510722231023, 118.36639516103, 118.041345499031]"
O=CCCCCO,"[None, 87.5858236930195, 83.8389674539913, 91.1651350290428, 88.7228700010024, 97.455285244999, 90.8808734520114, 87.2783442830111, None, 97.1578459790366, None, 98.0752641370389, None, 93.5785346430134, None, 104.883109277937]"
C[C@H](O)C(=O)NO,"[None, None, None, None, 81.9765207419851, 74.8555486099863, 101.097347481007, None, None, None, 104.421262653997, 85.6160729419989, 76.6345366250248]"
CC1=NNC[C@@H]1C,"[105.232004282019, None, None, None, None, None, None, 83.8301823280135, None, None, 85.7014141660331, 88.2334129810254, None, None, 100.148553873012, None, None]"
O=C(O)[C@@H]1CCOC1=O,"[None, 112.442082692007, None, None, None, None, None, None, None, 112.855611123033, None, 98.5891940080254, None, 96.210307389039, None]"
CC[C@H](CO)C(=O)O,"[90.0651117520022, None, None, 93.8383233689995, None, None, 110.238898593005, 99.3384397540243, None, None, 97.0059888010276, None, None, 92.4590585870219, None, 104.221714792037, None]"
CCC(=O)C(=O)CC,"[83.0075180290217, None, None, 75.4008539310006, None, None, None, 100.39579241903, None, None, 87.2080632750102, None, None, None, None, None, None]"
CC(C)[C@H](N)C#N,"[89.5863223850696, None, None, None, None, None, None, None, None, 96.9626906800656, None, None, None, None, 101.149430728089, None]"
COC(=O)C[C@@H]1CO1,"[93.768669870104, 101.696618576099, None, 91.1143068000998, None, None, None, None, 98.3978037631163, None, None, 91.1701551011014, None, None, 103.2076602481, None]"
COc1ccc(NO)cc1,"[62.4754235490321, 101.339565955001, None, None, None, 85.1454411920101, 50.9637709439897, None, None, None, 96.1343788000524, None, None, 113.066454147, 111.623810956039, 78.7134739420195, 67.9473020290211, None, None]"
CC(C)(C)C[C@H](O)C#N,"[83.727898361022, None, None, 85.5884625459973, None, None, None, None, 100.014894456029, None, None, None, None, None, None, None, None, 98.7994095230298, None, None, 104.92075981802]"
C1=NCNN1,"[None, None, None, None, None, 110.311689637017, 79.6195969379968, None, 72.8908179309887, 69.1885148310084]"
C[C@H](N)C=O,"[None, None, None, None, 100.935450159005, None, None, None, 100.674406415004, None, 88.3890352129891]"
N[C@H](O)C(=O)O,"[None, None, None, None, 113.724083579087, 102.396918620114, None, None, 111.271150898109, None]"
O=C1CNCC(=O)N1,"[None, None, None, None, None, None, None, None, 78.8810188449888, None, 94.5197981429911, None, None, 110.151674842011]"
CCCCOO,"[89.2035418950372, 88.4430009869956, 87.1333897040204, 69.942153140014, 44.2224417569954, 100.302293578016, None, None, 96.9401003560156, None, 96.9463754460355, None, 94.8843808720337, None, 82.6918810020338]"
CC1(O)CC(C#N)C1,"[88.4574336939948, 97.8487333880044, None, None, None, None, None, None, 100.348101735008, None, None, None, None, None, 90.5275858850116, None, None]"
COC(=O)N(CO)CO,"[93.5126461980371, 101.151940764011, None, None, None, 94.3811186540559, None, None, 98.6895954480216, None, None, 94.498462837045, None, 106.96141908604, None, None, None]"
CC/C=C(/C)CC,"[73.8019609990424, 98.4781249149848, None, 97.3617864039854, 95.7942689220193, 75.9718871209857, 100.302921087015, None, None, 82.1221028300099, None, 106.449999251011, 86.9727474000336, None, None, 84.6754369510196, None, 99.9013153270299, None, None]"
Cc1cccnc1NC=O,"[104.97723562802, None, None, None, None, None, None, 90.4629524580678, None, None, 90.5401360650869, None, None, 110.665604713069, 113.359500850045, 106.748693535042, 103.203895194074, 95.2884966680835]"
COC(C(N)=O)C(N)=O,"[87.2224959820094, 79.6930154910433, None, None, None, None, None, None, 96.8503665690639, None, None, None, None, None, None, None]"
Cn1cnc2cnccc21,"[90.6411650139746, None, None, None, None, None, None, None, None, None, None, 94.1307425630103, None, None, 114.507842319999, 106.465059467009, 106.557930798988, 112.886359063991]"
O=C1OCCC[C@@H]1O,"[None, None, None, None, None, None, None, None, 94.6283572000381, None, 96.0389974320435, None, 96.610658131027, None, None, 108.542114257044]"
CN(C=O)COC=O,"[None, 95.8099566470868, None, 96.9739858420728, 89.0786676041028, 99.2763163631098, None, 94.4288093381495, None, None, 92.7257499121333, None, None, 98.0388686151308]"
O=C[C@@H]1CN2CCC1CC2,"[None, None, None, None, None, None, None, None, None, None, None, 87.3743531600184, None, 97.01916649003, None, None, None, None, None, 98.8075671400448, None, None, None, None]"
C1=CNCCN1,"[None, None, None, None, None, None, 105.202511359022, None, 74.992973080996, None, None, None, None, None]"
C=CNC(C)=O,"[None, 112.452122836017, 86.1412979749926, 89.3917945950256, None, 111.303781365956, None, 109.708653488024, None, 96.8880171090045, None, None]"
COc1c(O)c(=O)c1=O,"[66.742484749031, 108.343193904011, None, 118.878442505022, None, None, None, None, None, None, None, None, None]"
C[C@@H]1CC2CCN1CC2,"[None, None, None, None, None, None, None, None, None, None, 99.6565868170058, None, None, None, 97.1798087940168, None, 99.6176812590327, None, None, None, None, None, None, None, None]"
CCNC1CCCCC1,"[81.35465932295, 82.7000386189776, 82.6423077909806, None, None, None, None, None, None, 100.402695018013, None, None, 89.399952212005, None, 93.96131513301, 89.5405142280069, None, None, None, None, 97.655460615993, None, None, None, None, None]"
COC(=O)C=C1CCCC1,"[92.8581543109773, 99.9207681060165, None, 108.38209946202, None, None, None, None, None, None, 97.4960733300387, None, None, 112.934677257011, 82.5249636080272, None, 96.9080973970251, None, None, None, None, None]"
CC(=O)OCCC#N,"[97.2162043159606, None, 101.960172355968, 94.5769014619896, 82.1622634060155, None, None, 97.2921329050186, None, None, 99.8925302010165, None, 93.9393523179941, None]"
CC(=O)NC(C)NC(C)=O,"[None, None, None, 94.5436434850023, 81.7349297769887, None, None, None, None, None, None, None, None, 90.8137299890026, 104.845458738032, None, None, None, None, None, None]"
CCC[C@](C)(CC)C(=O)O,"[88.9180252999734, 87.5801761119981, None, None, None, 89.3277886770089, None, None, 110.755338499985, 100.182439359034, None, None, 96.7355324220328, None, 98.0953444250239, None, 99.5474002510318, None, None, 97.4314399030236, None, 99.8391919360084, None, None, 111.520271971015]"
CC[C@H](O)[C@H](O)CO,"[90.2822298660604, None, None, None, None, None, 97.0699947190087, 100.058192576991, None, None, 98.4530245550482, None, None, 103.833914230017, None, 105.828765341046, 92.1547167220412, None, 103.028820183017]"
C#CCCCO,"[None, 123.444825498014, 78.3664614650039, 86.861678306993, 94.9251689570021, 131.517101274001, 87.6416719940212, None, 98.2754395080329, None, 92.7131997320223, None, 101.992802824029]"
CC[C@H](N)CCC(=O)O,"[90.4278119540138, None, None, None, 86.5171758660424, 95.3449724780123, None, 111.406692842017, 99.6553317990446, None, None, 97.5443915230238, None, None, 100.39955747302, None, 96.21783749702, None, 92.5450273200188, None, 112.198609200051]"
CN(O)C(=O)c1ccco1,"[69.4690113540315, None, 75.4359944349476, None, 107.570730325, None, None, None, None, None, 90.8438504211405, None, None, None, None, 118.808161497021, 118.00432246791]"
C#CCCOCOC,"[None, 125.230088603001, 76.4305962000047, 86.458190020013, 90.0494240269704, None, 84.3855277930025, 132.280152218001, 89.3685767620129, None, 95.527577597015, None, 95.8275268990067, None, 96.0459000310261, None, None]"
O=C1CCC2=C(CCC2)O1,"[None, None, None, None, None, None, None, None, None, None, None, 90.6122996000118, None, 82.7979300230158, None, 84.9640910910042, None, 95.6286065460096, None, 84.4231783330144, None]"
O=CCCC1CC1,"[None, 84.4432586210351, None, 96.9815159500181, None, None, None, 89.0328594470045, 88.9952089070282, None, 96.3489868780099, None, 104.467698320022, None, None, None, None]"
CCC(CC)CC#N,"[None, 87.7201106190015, None, None, 82.0210738810153, None, None, None, None, None, None, None, 96.585557771019, None, None, None, None, None, 91.7380507460231, None]"
C1=C[C@@H]2CC[C@H](C1)N2,"[None, None, None, None, None, None, None, None, None, 106.52341780404, 107.480369029014, None, 97.4283023580315, None, 96.2134449340311, None, None, 83.524585445036, None, 92.8606643470423]"
O=C(O)C=C1CC1,"[None, None, 104.51287896798, None, None, None, None, 112.191706600997, None, 95.8689424930092, None, None, None]"
C=C=C(C)C(=O)OCC,"[None, None, None, 82.0624894749821, None, 100.142278782992, None, 89.8956843220376, None, None, None, None, None, 95.8356845160218, None, 101.436829850041, None, None]"
CCCCN(C)C(C)C,"[89.6867238250301, 87.1471949020212, 78.4825506299961, 77.3517794119975, 77.209334868929, 75.8903109510133, 81.1042832320114, None, 99.8988052910363, None, None, 97.5726294280238, None, 97.0285791250419, None, 90.1441778860165, None, 90.1962611330277, None, None, 90.9611946040226, None, None, None, None, None, None]"
CN(C)CON(C)C,"[None, None, 80.9819189769994, 50.2873162420211, None, 66.6332981829857, None, 92.6648815390373, None, None, None, None, None, 92.8355639870344, None, 94.7218560410517, None, None, None, None, None]"
O=C(O)C[C@@H]1COC(=O)C1,"[None, 113.086534434985, None, None, None, None, None, None, None, None, 113.478100050995, 93.9882980199776, None, None, 96.3828723639957, None, 94.4394769909799, None]"
CC#C[C@]1(CC)CO1,"[126.850944349975, None, None, None, 89.0127791589838, None, None, None, 90.066366769999, None, None, 96.6257183470247, None, 100.603497898005, None, None, 102.504222659021, None]"
C=CC#CC(=O)O,"[None, 139.048464291998, None, 121.695330406008, None, None, 111.321979127017, None, None, 112.805410403017]"
C/C(=N/O)c1cccnc1,"[None, None, 61.0170926330043, 108.456145524011, None, None, None, None, None, None, 88.0426502450076, None, None, 78.4781580670072, 109.534205986, 112.204884289999, 106.219075939024, 104.039737181997]"
Cc1cc(=O)nc(CN)[nH]1,"[105.209413958004, None, None, None, None, None, 93.8803664720004, 84.7306577429872, None, None, 90.7472140350278, None, None, 114.844814653004, 85.0287245180194, None, 98.9644443899698, None, None]"
CCOC(=O)[C@H](N)CN,"[90.3638060360328, None, 102.383740931005, None, None, None, None, 89.0730200230457, 101.537231290037, None, None, 96.2398003120716, None, None, 101.611277352064, None, 90.8237701330486, None, 100.037484780043, None]"
Cn1cncn1,"[98.8038020860187, None, None, None, None, None, 94.7024032620295, None, None, 116.822095512006, 116.505203467021]"
CCC(=O)[C@@H]1O[C@@H]1C,"[82.9843001960089, 84.3842727749343, None, None, None, None, None, None, 100.298528524026, None, None, 87.7219931460324, None, None, None, 98.641904764035, None, None]"
CCCC[C@H](C)C(=O)CC,"[88.3225192590501, 87.7608987040056, 87.908990828024, None, None, None, None, 82.9654749260208, 84.4363560220168, 100.142278783028, None, None, 95.936085956018, None, 97.5098785280396, None, 97.3906518180195, None, None, 99.9772439160166, None, None, 89.3510065100216, None, 100.285350835023, None, None]"
O=c1cc2c(co1)CCC2,"[None, None, None, None, None, None, None, None, None, None, None, 114.586908454013, 109.989150011029, 85.9549278020351, None, 96.5071191460387, None, 86.3057053330413, None]"
NC[C@H](O)C(N)=O,"[91.6332567430023, None, None, None, 106.277434276019, None, 99.7827161260084, None, 93.540256594003, None, None, 104.67665881703, 118.098448818029, None]"
CCCNC=O,"[90.3405882029844, 82.3072179850063, None, 100.715194500044, None, 99.863664787018, None, None, None, None, 93.1330032530325, None, None, 93.8213806260423]"
Nn1cnc2ccccc21,"[None, None, None, None, None, None, None, None, None, None, None, 84.9891914510122, None, 115.536329571006, 112.957895089988, 111.456266052999, 111.463796161015, 112.127700683016]"
Cc1nc(N)cc(C=O)n1,"[101.98778275197, None, None, 110.843189760013, None, None, 92.7696755419867, None, None, None, 92.7834807400232, None, None, 103.779948456011, None, 115.707639528002, 92.8506242029964]"
CC(=O)OC[C@@H]1CO1,"[95.3857605630163, None, 100.323001374964, 90.3575309460129, None, None, None, None, 97.2444422209963, None, None, 98.1166797310057, None, None, 103.692097196019, None]"
CCOC(=O)NC1CC1,"[89.8668189080034, 92.8512517119948, 100.139141237965, None, 97.9259169949522, None, None, None, None, 101.424279670037, None, None, 95.9574212619998, None, 100.410225126029, 100.786730526006, None, None, None, None]"
C1C[C@@H]2C[C@@H]3O[C@@H]3[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 95.403958324006, None, 94.6710278120017, None, None, 95.0908313330119, None, None, None, None, 95.2470810740097, None]"
C1=CC2C=CC1O2,"[None, None, None, None, None, None, None, None, None, None, 107.252583262018, None, None, None]"
CN1CC=C(N)CC1,"[81.022079553112, None, None, None, 103.982006354107, None, None, None, 91.4895571821154, None, None, 76.7983164741107, None, 111.306291402021, 89.0334869561099, None, 87.4584393660201, None, 90.7691768501151, None]"
C1=C[C@@H]2CCC[C@H](C1)C2,"[None, None, None, None, None, None, None, None, None, None, 107.612773428, 107.918370311014, None, 97.7878650150154, None, 96.6928618099978, None, 97.0492869219897, None, None, 82.848130742996, None, 99.6339964929915, None]"
C#CC[C@](C)(O)C1CC1,"[None, 126.648886452022, None, None, None, None, None, None, None, None, 90.4811502190219, None, None, None, None, 107.192342398027, 105.331778213017, None, None, None, None]"
CC/C(C)=C/CCC(C)=O,"[75.7466113899838, 95.2841041049876, 97.4897982400189, None, 98.9060860530101, 67.7101036270136, 84.1037762520004, 85.5821874560488, None, 99.7375354780154, None, None, 85.2508627040292, None, 86.7537467590158, None, None, 106.205270741023, 82.8606809230357, None, 90.1310001970141, None, 95.0500432480435, None, None]"
ON1CC=CC1,"[58.3959875399874, None, None, None, None, None, 67.9447919929918, 78.9701251230135, None, 113.559676221003, None, None, None]"
CC[C@@H]1CCCC[C@@H]1N,"[88.1355215769871, None, None, None, None, None, None, None, None, 99.1319892930105, None, None, 96.1212011110143, None, None, 98.4436119200363, None, 97.9849028410173, None, 96.9796334230228, None, 98.205158500032, None, None, 98.5145204370356, None]"
O=CNCNC=O,"[None, 101.637005220999, None, None, None, None, 95.3054394110051, None, 90.144805395015, None, None, None]"
C#C[C@](O)(C=C)CCCC,"[None, None, None, None, None, None, 90.9580570589949, 87.5977463639894, 89.2330348180341, 131.335123663997, 107.852481866037, 107.883857316029, 110.037468203978, None, 99.2637661830345, None, 96.9219025950259, None, 97.0593270660357, None, 100.124708531001, None, None]"
C[C@@H]1C[C@@H]2CCCN2C1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.391279327018, None, None, 96.823383682025, None, 97.4025744890251, None, 91.0659886070077, None, 89.2681753220167, None]"
CCC1[C@@H](C)CCC[C@H]1C,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 94.8975585610005, None, None, None, 99.7450655859964, None, None, 97.6391453819985, None, 97.1647485780192, None, 97.6178100760167, None, None, 99.7262403160083, None, None]"
C#C[C@@H]1CC(C)=NO1,"[None, None, None, None, 106.990912008965, None, None, None, None, None, 84.7225001260078, None, 87.7219931459968, None, None]"
C[C@@H]1CC[C@H](CN)O1,"[None, None, None, None, None, 89.1677738820205, None, None, 101.440594904032, None, None, None, 97.3071931210162, None, 97.1823188300105, None, None, 91.0321031210219, None, 99.4859043690087, None]"
CC(C)CN(C)C,"[87.5977463639894, None, 78.5151810980207, 79.827929925988, 78.7178665049727, None, None, None, None, 94.2493417639962, None, None, None, 92.2111925320056, None, 91.4268062819885, None, None, None, None, None]"
O=C1C[C@H](C(=O)O)CN1,"[None, None, None, None, None, 112.034201842002, None, None, None, 96.0157795989951, None, None, 112.725089251005, 92.6699016109889, None, 108.661340966993]"
C[C@H](N)CNC[C@H](C)N,"[None, None, None, 84.0222000819924, None, None, None, None, 100.657463672011, None, None, None, 99.1087714599978, None, 90.5520587359855, None, 92.7809707039939, None, None, None, None, None, None, None, None]"
C[C@@H]1CN(N=O)CCC1=O,"[None, None, None, 46.3007515649916, None, None, None, None, None, None, 100.86579666002, None, None, None, 89.7005290230309, None, 89.4055997930265, None, 90.0902121120101, None]"
CCc1ccc(CN)cc1,"[78.4681179229969, 100.971218171933, None, None, None, 94.164000539962, 75.5627512530199, None, None, None, 100.159849035019, None, None, 86.7010360030419, None, 110.421503712007, 110.046253330027, 78.9400046910182, None, 99.2279981700178, None, None, None]"
CCOC(=O)[C@H](C)CC,"[90.0701318240252, None, 100.681309013987, None, None, None, None, 90.324900478024, 101.463812737044, None, None, 96.0515476120475, None, None, 100.411480144026, None, None, 98.126719875016, None, 100.212559791029, None, None]"
CCCCCCCCOO,"[89.2280147459754, 87.4797746719663, 87.7615262129683, 87.824904621951, 87.6510846289975, 88.6224685610062, 87.0474209709878, 70.0136891660117, 42.819959142005, 100.090823045015, None, None, 97.0298341430388, None, 97.2689150720059, None, 97.2475797660241, None, 97.328528426998, None, 97.1151753670017, None, 96.8585241860076, None, 94.9239139390053, None, 82.6460728450068]"
C=C(CCCN)C(=O)O,"[None, 103.391520384993, 76.3258021969839, None, 86.3621811430414, 103.298021544015, None, None, 110.355615266995, None, 85.4937086870225, None, 97.3937893630116, None, 89.3604191449978, None, 99.0152726190198, None, 112.698733873001]"
O=C(O)C1CC=CC1,"[None, 111.538469732005, 90.7233686930167, None, None, None, None, None, 112.681163621009, 86.1940087310022, None, None, None, None, None, None]"
C[C@@H]1C[C@H](C#N)C(=O)O1,"[None, None, None, None, None, None, None, None, None, 101.869811060018, None, None, None, 99.4313110860395, None, None]"
C=CC(=O)OCCNC,"[None, 103.923648017005, None, None, 95.6405292170151, 81.0710252549884, 84.2236304710189, 83.5779237100083, 110.816834382008, None, 111.988393685011, 98.5189129999889, None, 89.7450821619897, None, 93.9399798269926, 91.6972626610191, None, None]"
CC(C)(N)CNCCO,"[83.0671313840138, None, 87.8104719150231, 74.6654133830026, 84.6377864110077, 84.3579173970008, 81.1105583219956, 97.3617864039854, None, None, None, None, None, None, 99.5392426340167, None, 90.6750505000317, None, 92.3178690620217, 90.4729926020068, None, 92.6328785800111, None, 104.758234987002]"
CCOC(CCO)OCC,"[None, None, 85.2075645829602, 86.1023924169839, None, 93.3858893800004, None, None, None, None, None, None, None, None, 90.4579323860091, 99.2449409130107, None, 92.8932948149956, None, 101.068482066901, None, None, None, None, None]"
COC(=O)C(C)(OC)OC,"[None, 98.4021963260339, None, 85.0249594640646, None, 75.8507778839705, None, None, None, 98.2798320710574, None, None, 101.368431369035, None, None, None, None, None, None, None, None]"
CCCCOCC(=O)OC,"[88.9939538890313, 88.6168209799848, 88.0068822320266, 87.3561553990287, 80.9725063420231, 88.5264596840702, None, 99.6584693440367, None, 99.3629126050338, None, None, 96.8277762450139, None, 97.9127393060568, None, 95.4692192600553, None, 85.4146425530438, None, 98.3582706960734, None, None]"
C=CC(=O)N[C@H](C)C(C)=O,"[None, 100.963688064023, None, None, None, None, None, 87.7979217350191, None, 109.835410306025, None, 109.096204704, 110.033703150023, None, 103.097846173021, None, None, 94.9044611600544, None, None]"
C#Cc1cccc(O)c1,"[None, 138.279138257979, None, None, None, None, 112.920244550012, None, None, 129.736230732003, 113.410956588022, 111.42363558501, 112.237514758024, 89.9151371010241, 113.176895731006]"
CC1=CC(=O)CC[C@@H]1C,"[99.7852261619307, None, None, None, None, None, None, None, None, 85.7804803000119, None, None, 111.620045902049, 90.2458343440452, None, 97.5017209110245, None, None, 99.7645183650186, None, None]"
C/C=C/C(=O)OCCO,"[104.659088565003, None, 107.432678344956, None, 100.549532124034, 96.5491622490039, 87.2538714320372, 97.5299588160245, 85.4278202420105, None, None, 108.104112975044, 112.528051425039, 97.5550591760325, None, None, None, 105.474222756014]"
CC(C)[C@@H]1COC(=O)C1,"[88.6927495689714, None, None, None, None, None, None, None, None, None, None, None, 95.8369395340186, None, None, None, None, 95.6148013480088, None, 94.4219067390243, None]"
CCCC(CCC)=NCC,"[89.2888831190001, 77.6906342719623, 84.4401210760073, None, None, None, None, 72.789788981994, 76.4387538169841, 100.297901015027, None, None, 96.7894981960035, None, 86.425559552024, None, None, None, None, None, None, None, None, 82.4151495330191, None, 100.646168510004, None, None]"
NCC#CC[C@H](N)C(=O)O,"[75.4949802810127, 116.569836894001, None, 124.924491719988, None, None, None, None, None, 100.316098776017, None, 79.6108118120011, None, 89.1018854370085, None, None, 103.730375244993, None, None]"
CCC(C)=C(C#N)C#N,"[None, None, 104.72309448302, None, None, None, None, None, None, None, None, None, None, 84.9113803350303, None, None]"
O=C(O)C[C@@H]1CCCCO1,"[None, 111.820848782006, 96.5692425370246, None, None, None, None, None, None, None, 112.316580892002, 96.4293080300212, None, None, 99.103123879012, None, 98.4442394289991, None, 99.6321139659962, None, 94.8448478049909, None]"
CCN(CCO)N=O,"[81.5736599640392, 68.6827425769834, 69.6936595759993, 76.9746465029865, 96.5836752439881, 43.2460377529994, None, 100.977493262024, None, None, 87.5607233330116, None, 86.679073188026, None, 88.9550483310226, None, 103.210797793021]"
CC1(C)CCN=CO1,"[86.4017142099772, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.9807596239999, None, 85.3487541079961, None, 104.966567975011]"
Cn1nnc(C(=O)O)n1,"[108.806295546019, None, None, None, 108.437947763022, None, 109.689828218, None, None, 95.641784235012, None, None, 111.951370654068]"
C[C@H](N)C[C@H](C)O,"[None, None, None, None, None, None, 100.337434082035, None, None, None, 100.548277106037, None, 99.2336457510392, None, None, 101.31823064902, None, None, 106.188955507028]"
CC(C)C1OCOCO1,"[90.1102924000308, None, 87.3674505610002, None, None, None, None, None, None, None, None, None, 96.7493376200336, None, None, None, 94.6314947450302, None, None, None, None]"
CCC1=CC=CC=CC=C1,"[73.3062288890099, 86.9558046569694, None, None, None, None, None, None, None, None, 100.469210971987, None, None, 82.8650734859889, None, 96.5981079509874, 101.425534687998, 98.6124118410025, 101.945739649005, 102.115167079005, 96.8265212270171, 96.1582241419922]"
Nc1cccc2c1OCC2,"[107.684309453998, None, None, None, None, None, None, None, None, None, None, 90.2345391820024, None, 111.925015276028, 111.376572410022, 112.307795766025, 92.9071000129965, None, 85.6210930140219, None]"
CCCCn1ccnc1C,"[89.3648117080224, 88.2133326930047, 82.7477293030355, None, None, None, None, None, 109.027178714032, None, 99.6779221229519, None, None, 97.0869374620373, None, 97.5958472610365, None, 91.6552195580539, None, 118.452991403062, 115.267128210079, 89.3045708440675, None, None]"
NC(=O)N(CCO)N=O,"[None, None, 77.5036365900421, None, None, 97.6542055980319, 49.2155308700162, None, 120.224449310048, None, 93.5289614320315, None, 93.5622194090189, None, 109.965932178016]"
C/C=C/C[C@H](C)C(=O)O,"[101.674655761011, None, 100.69009414, None, None, None, None, 111.259855735995, 86.7493541959912, None, None, 106.512122641997, 106.552910727001, 85.2433325960126, None, None, 101.288110216989, None, None, None]"
C=CCc1cccn1C,"[None, 85.456685656009, None, None, None, None, None, 79.1922633089877, None, 109.438197109029, None, 105.786722238009, 75.3920688050228, None, 117.301512388008, 117.472194836041, 117.612129343044, 92.6768042100072, None, None]"
C[C@@H]1CCNC1(C)C,"[None, None, None, None, None, 79.9942198110318, None, None, 99.3855029290125, None, None, None, 95.7710510890423, None, 88.3896627220232, None, 91.3094620990351, None, None, None, None, None, None]"
N=c1ccccn1O,"[None, None, None, None, None, None, 51.7676099729933, None, 105.232004282019, 133.47743939001, 110.385735699026, 115.597825453029, 114.684172349017, 79.6321471180186]"
CCCC(CC)(CC)CO,"[None, 84.9791513070019, 83.5189378640146, 82.999987921005, None, None, None, 81.7594026280339, 94.2769521599979, 100.125963549033, None, None, 96.1682642860382, None, 95.0054901090133, None, None, None, None, None, None, None, None, None, None, None, 93.5992424400324, None, 101.442477431027]"
CCCC(C)(C)C=O,"[None, 87.3028171340563, 73.0589903430991, 74.9597151041157, None, 81.1067932680764, None, 100.250210331112, None, None, 97.0599545751054, None, 96.377224783117, None, None, None, None, None, None, None, 87.8361997841008]"
CN1CCC[C@](C)(O)C1,"[83.3181349839865, None, None, None, None, None, None, None, None, 92.4709812579918, None, None, 91.8547674200138, None, 98.0275734530166, None, 99.049785614004, None, 101.615669915018, None, None, 106.966439157991, 92.7150822590175, None]"
Cc1coc(C)c1CO,"[110.971201595975, None, None, None, 111.866029429999, None, None, None, None, 90.61920219903, None, None, 117.831757493025, 86.4820353620241, None, None, None, None, 104.929544944033]"
CCCc1ccc(C=O)o1,"[90.0293437390568, 72.5569831430111, 110.833777125037, None, None, None, 106.264256587016, None, None, None, 99.9232781420458, None, None, 97.5243112350745, None, 82.3260432550657, None, 118.412830827056, 119.022142066051, 90.2640321050706]"
CC(=O)OCCN=C=O,"[96.6338759639684, None, 101.663988107967, 96.0710003909627, 83.0420310240059, 94.5693713540443, None, None, 97.3699440210005, None, None, 97.5374889240055, None, 93.3821243260099, None]"
C[C@@H]1CNCCO1,"[None, None, None, None, None, None, None, 101.39478674704, None, None, None, 90.9448793700281, None, 93.2315221660334, 90.9781373470155, None, 98.4128639790426, None]"
CCCCC#CCCO,"[88.5427749179577, 89.1903642059635, 78.271080096995, 127.047982175977, None, 125.982471893992, 77.3881749339769, 98.0451437050079, 100.257740439022, None, None, 96.0195446530213, None, 98.7391686590035, None, 88.3356969480168, None, None, None, 94.3873937440044, None, None]"
COC(=O)C1CC(C)C1,"[None, 100.468583463025, None, 94.4237892660195, None, None, 90.6938757700198, None, None, 98.0890693349327, None, None, 91.404843467044, None, None, 96.7763205070011, 99.460176500038, None, None, None, None]"
O=C[C@]12C=C[C@H](CC1)C2,"[None, None, None, None, None, None, None, None, None, None, 88.4097430100082, 113.269139554023, 112.762739791017, None, 98.2779495440265, None, 98.3984312720077, None, 103.705274885021, None]"
CCOC(=O)[C@@H]1C[C@@H]1CO,"[90.198143660023, 94.2211038589962, 101.136253039015, None, None, None, None, None, 95.2527286549955, None, 101.527191146027, None, None, 96.1011208230293, None, None, 108.686441327001, None, None, 93.5258238870038, None, 103.439211069015]"
C/N=C(\NC)N(C)C(C)=O,"[77.0838330689606, None, 85.774205209992, None, 91.9683465489767, None, 88.1562293739705, 85.9335924960177, None, 86.3816339219922, None, None, 94.0077507989998, 91.6608671390039, None, None, 94.868693147002, None, None, 97.239422149009, None, None]"
CC[C@H](C)[C@@H]1C=CCCC1,"[88.694632096038, None, None, None, None, None, None, None, None, None, 99.5273199630111, None, None, 96.5792826810349, None, None, 99.1853275580185, None, None, None, 107.243170627006, 107.600850757031, 83.3325676910214, None, 97.2532273470098, None, 96.9350802840283, None]"
CN(C)C(=O)CCN1CC1,"[90.479895201025, None, 92.3655597460439, None, 85.2207422719983, 82.7012936369744, 79.8969559159921, None, None, None, 91.0653610980093, None, None, None, None, None, 94.0541864650253, None, 94.1282325270166, None, 104.766392603982, None, None, None]"
C[C@]12OCC[C@@H]1CC(=O)O2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.9970831459911, None, 99.3164769390084, None, None, 96.4977065109912, None]"
O=c1ccc(=O)c1=O,"[None, None, None, None, None, None, None, None, 111.254835664044, None]"
C=CC(=O)OCO,"[None, 104.442597959979, None, None, 96.1299862369921, 98.0476537410016, 110.846327305005, None, 112.06557729203, 92.4973366360322, None, 102.380603386013]"
CC(=O)N(C)N(C)C(C)=O,"[89.0579598070481, None, 77.3398567410276, 76.8905602970205, 78.4154071670229, None, None, None, None, 96.6288558920167, None, None, 93.263525125024, None, None, None, None, None, None, None, None]"
CC1=C[C@H](C)OC(C)=C1,"[102.445864322026, None, None, None, None, None, 104.34156901102, None, None, 87.8569075810128, None, None, 111.456893562033, None, 101.744309260014, None, None, 84.7538755760356, None, None, 114.323354674037]"
OC/C=C/C(O)O,"[81.6502160619885, 98.6243345120081, None, 99.4438612659721, 86.5027431589718, None, 106.306927199016, 79.2989398390038, None, 105.208786449006, 106.077886413988, 79.1778306019885, None, None]"
Nc1ccc(=O)ccc1O,"[106.733633319008, None, None, None, None, None, None, None, None, None, 75.3544182650109, None, 104.446990523003, 109.68167060102, 109.034708822013, None, 66.721776952012]"
CNc1nc(C)ncc1N,"[73.8954598400204, 104.730624591001, None, None, 101.423652161003, None, None, None, 106.980244355992, None, 91.8986930499742, None, None, 88.1719170990023, 91.6069013650332, None, None, 105.47171272002, 83.3394702900396, None]"
CC1=CC(=O)CC(C)(C)O1,"[103.382735259015, None, None, None, None, None, None, None, None, None, 89.671036100034, None, None, 114.960903818032, 93.5320989770236, None, None, None, None, None, None, None]"
CC1(C)C(C=O)C1(C)C,"[None, None, None, 93.0244441959855, None, None, None, None, None, None, None, None, None, None, None, 99.924533160007, 86.0609768230171, None, None, None, None, None, None]"
O=NN1CCC(=O)NC1=O,"[None, 45.7366209739535, None, None, None, None, None, None, None, None, None, None, 92.9202777019632, None, 120.432154788987]"
C=C[C@]1(C)NC(=O)NC1=O,"[None, None, None, None, None, None, None, None, None, None, 109.45576736102, None, 108.067717453029, 101.993430332991, None, None, 109.920124021025, 122.514857160008]"
C=C(C)C(C(N)=O)=C(C)C,"[None, 88.2302754360333, 105.691340870036, None, 100.933567632028, None, None, None, None, 110.552653093033, None, 88.5829354940346, None, None, 112.300265658044, None, 85.7440847780324, None, None, None, None, None]"
C/C=C(\C)CCCCCC,"[100.507489020998, None, 97.1653760870176, 96.0961007510064, None, 87.1986506399983, 87.711325492988, 86.8924262479867, 89.2280147460111, 84.9214204790049, None, None, 106.15381500301, 86.5385111720242, None, None, 85.449155548028, None, 96.8484840419973, None, 97.2136942800026, None, 96.7085495349939, None, 97.0825448990127, None, 99.635251511024, None, None]"
N[C@H](C(=O)O)c1ccco1,"[None, None, None, 112.244417356971, None, None, None, None, None, None, 100.378222166967, None, None, None, 118.165592281002, 117.974829544985, 118.218303037012]"
CC1=NC=CC(=O)C1=O,"[101.940092068019, None, None, None, None, None, None, None, None, 82.6278750840171, None, None, 107.473466430031, 112.629080374034]"
CCC(=O)C(C)=C(C)C,"[83.9512915649574, 77.7038119609647, None, 89.5819298220093, None, None, None, None, 100.343709172019, None, None, 89.0303494110108, None, 86.1563581909903, None, None, 83.4781497790105, None, None, None, None, None]"
CN(C)Cc1ccoc1,"[81.0760453270114, None, 70.2006868480033, 101.102995062028, None, None, None, None, None, 91.676554864, None, None, None, None, None, 85.3368314369906, None, 119.039712318007, 117.554398515012, 117.961651856018]"
C=CCOCC1CC1,"[None, 95.558325537973, 70.9536976480283, None, 94.4175141759997, None, None, None, 109.650922660027, None, 107.041112729017, 79.4005962970325, None, 93.8791114540392, None, 105.983132555013, None, None, None, None]"
CC[C@H](CO)NCC(=O)O,"[89.0297219020124, None, None, 96.1833245019288, None, 77.8600617019626, 85.6261130859736, None, 109.399919059947, 98.6312371110263, None, None, 97.5042309470181, None, None, 93.8232631529662, None, 102.913358526987, 94.4583022610037, 77.2796158770013, None, None]"
C=C(C)C1OCCCO1,"[None, 102.706908066045, None, None, None, None, None, None, None, 110.609128903033, None, 89.4645856390202, None, None, 83.5616084760138, None, None, 100.114668387026, None, None, None]"
C1=CN=C2C=NN=C2C1,"[None, None, None, None, None, None, None, None, None, None, 111.006342099993, 110.146027260989, 112.601469977997, 55.4623829650104, None]"
C=C=C(C)CC=O,"[None, None, None, 69.738840224028, 72.5745533950024, None, 89.0868252210109, None, 89.7055490950182, None, None, 80.8884201360214, None, 88.2265103820428]"
CC=C1CC1,"[98.8866332740057, None, None, None, None, 86.6828382420165, None, None, None, 96.5303369790158, None, None, None]"
CCCCCOCCCC,"[89.3001782810429, 87.2162208919896, 88.6124284169958, 85.4071124450271, 86.7744545559992, 85.2991808970143, None, None, 88.8559019090232, 100.09521560804, None, None, 97.0963500970135, None, 97.0354817240245, None, 98.2497116390265, None, 93.4398551540425, None, 93.377731763021, None, 98.2553592200122, None, 96.7411800030185, None, 100.193107012042, None, None]"
C#CC(=O)CC(C)C,"[None, 113.834525162987, None, None, 80.8790075010095, 88.134266559026, None, 131.243507350014, None, None, 94.7959021030431, None, None, None, None, None, None]"
CC[C@@H]1C[C@@H]1C,"[86.281232481996, None, None, None, None, None, 99.8486045710025, None, None, 94.8787332909945, None, None, 107.355494738008, None, None, 97.1032526959961, None, None]"
CCN(CC)CCCCN,"[80.4918344479883, 76.5002496990072, None, None, 77.7671903700187, 80.5840782710407, 88.5396373730013, 82.3454960340166, 87.5211902660044, 99.0918287170049, None, None, 91.1381521420396, None, None, None, None, None, None, 94.9433667180275, None, 96.2454478930217, None, 99.0855536270207, None, 92.5795403150387, None, 99.65093923602, None]"
C1CC[C@]2(CCOC2)NC1,"[None, None, None, None, None, None, None, None, None, None, None, 98.8364325540076, None, 97.3184882830234, None, 98.9456191200173, None, 97.3850042370338, None, 92.1992698610357, None, 92.3210066070137, None, 94.8297875890289, 89.6296205060316, None]"
C=CCCCC[C@@H]1CO1,"[None, 99.062335794008, 74.1213630799851, 88.1788196979848, 85.9875582699884, None, None, None, None, 109.573739053008, None, 105.909086493021, 83.7693139550245, None, 96.8240111910234, None, 97.36617896701, None, 96.6313659280104, None, None, 102.623449369006, None]"
O=C1CCC=CCC1,"[None, None, None, None, None, None, None, None, 90.1993986780198, None, 83.185103076037, None, 105.839432994019, None, None, None, None, None]"
C[C@H](O)CCCC[C@H](C)O,"[None, None, None, 88.4430009869956, 85.4441354759693, None, None, None, None, 100.717704536002, None, None, None, 102.794759326001, 94.9653295330077, None, 91.9658365130187, None, None, None, None, None, None, None, None, None, None]"
CCC(C)(C)[C@H](C)O,"[87.4076111369701, 82.4590751629796, 85.0770427110044, None, None, None, None, 98.8276474279941, None, None, 95.8883952719957, None, None, None, None, None, None, None, None, 99.4413512300141, None, None, 103.114788916014]"
CCN1CCCCCC1=O,"[82.8958214270183, 91.9595614229632, None, None, None, None, None, None, None, None, 100.594085262993, None, None, 92.4258006099988, None, 92.6604889760127, None, 98.1474276719994, None, 97.1810638120137, None, 96.6068930770008, None, 95.0236878699674, None]"
CNC(=O)N(C)C(=O)OC,"[103.304924142997, None, None, None, 100.969963153971, 102.37558331399, None, None, 93.0922151679571, 92.8725870180122, None, None, 109.63711746199, None, None, None, None, None, None]"
CC(=O)CCC[C@H](C)C=O,"[87.0637362050536, None, 85.6606260810291, 85.0237044459964, 90.6750505000317, None, None, None, None, 95.7045351350319, None, None, 89.8059505350501, None, 96.8491115510314, None, 96.7662803630265, None, None, 101.767527093027, None, None, 89.6622509740205]"
CCCCCNCCC,"[None, 87.4383590779995, 87.7483485240016, 80.4811667949795, 83.2252636520069, 82.6052847600028, 80.375745282996, 89.3095909160192, 100.122826004041, None, None, 97.0599545750341, None, 97.2764451800225, None, 97.3473536970219, None, 90.2270090740214, None, 92.8688219640217, 90.2778373030358, None, 97.1616110330271, None, 100.170516688028, None, None]"
CC[C@H](C)CCC(C)(C)C,"[88.3413445289669, None, None, None, 86.4487773850011, None, 85.8928044110136, None, None, 99.2405483500217, None, None, 96.197129700001, None, None, 99.0868086450175, None, None, 94.5423884670054, None, 96.177049412016, None, 99.972851352992, None, None, None, None, None, None, None, None]"
C=CCC(=O)C(=O)O,"[None, 91.3860181969845, None, None, 82.7703196270141, None, 110.112769284002, 109.863648210989, None, 107.698742160997, 77.1315237530185, None, None]"
C=CC[C@@H]1CCCC(=O)C1,"[None, 100.027444635997, None, None, None, None, None, None, None, None, 110.262116426017, None, 105.39327409504, 84.7099499460395, None, None, 98.5948415890112, None, 97.1879664110319, None, 89.6057751640204, None, 90.1272351430237, None]"
O=CC(=O)CC(=O)O,"[None, None, None, None, 84.8222740569699, None, 111.715427269986, None, 94.9132462859965, None, 113.468059906985]"
COC(=O)C#CC(C)(C)C,"[92.8456041309734, 96.7662803629908, None, 122.537447483986, None, 122.917090428955, 73.8333364489632, None, None, None, None, None, 101.695991066993, None, None, None, None, None, None, None, None]"
CO[C@@H]1C[C@H](C)[C@H](OC)O1,"[84.1897449850331, None, None, None, None, None, None, 86.0948623090029, None, None, 95.6938674820232, None, None, None, 99.2267431520209, None, None, 100.421520288001, None, None, None, 96.0854330979976, None, None]"
CC(=O)[C@H](O)c1ccco1,"[89.2098169849857, None, None, None, None, None, None, None, None, None, 94.8385727150067, None, None, None, 106.628839315988, 119.323973895003, 118.298624188988, 118.126686722994]"
CCOC(=N)CCOC,"[89.7984204269978, 84.1006387069727, 104.001459133022, None, 101.234144443018, 81.4387455289874, 85.7986780610016, 85.2414500690173, None, None, None, 96.0182896350245, None, 97.95164486403, 92.9918137280323, None, 93.6193227280174, None, 95.7616384540304, None, None]"
NCc1cc(=O)[nH]c(=O)[nH]1,"[79.1238648280178, 100.373829604014, None, None, None, None, None, None, None, None, 100.210677264034, None, 80.225770632018, None, 117.774654174026, 126.224062859024, 103.466193956018]"
O=C=C1C=CC=CC1=O,"[None, None, None, None, None, None, None, None, None, 110.966181524023, 112.746424557023, 108.973840449024, 113.019390972047]"
C[C@H](O)c1cnoc1,"[None, None, None, None, None, None, None, None, 102.381230895011, None, None, None, 105.035593965015, 115.393257519011, 117.176638097002]"
CC1([C@](C)(N)C(=O)O)CC1,"[94.5160330890363, None, None, None, None, None, 109.657197750011, None, None, None, 97.1747887220295, None, None, 101.165118453049, None, None, 101.030831527032, None, None, None, None, None, None]"
Nc1ccc(=O)[nH]c1O,"[None, None, None, None, None, None, None, None, None, 79.4620921790199, None, 109.641510025015, 115.05440265901, 77.4201778930031, 60.7623239790055]"
C1=CC2=NC=CC2=NC1,"[None, None, None, None, None, None, None, None, None, None, 109.502830536044, 111.407947860014, 113.10096714202, 118.330627148014, 57.3060044070285, None]"
CNC[C@H](C)C(=O)OC,"[82.1283779199584, 83.5283504989908, None, None, None, None, 100.431560431975, 92.2331553469858, 91.7273830930144, None, None, 92.5481648650109, 90.7867471019994, None, None, 100.518784183005, None, None, 98.1612328700002, None, None]"
O=C(O)Cn1ncnn1,"[None, 111.993413756998, 85.6581160449998, 98.0131407459817, None, None, None, None, None, 115.019262154992, 93.0589571910054, None, 119.754445068986]"
O=C1N[C@@H]2CCC[C@H]12,"[None, None, None, None, None, None, None, None, None, 108.838926014008, None, 98.2835971250123, None, 97.799787686021, None, 97.1082727680191, None, None]"
C=CC(=O)[C@H](O)CC,"[None, 97.8612835680084, None, None, None, None, 90.4635799669949, 108.703384070029, None, 104.890011877026, None, 106.846584939009, 97.1678861230113, None, 100.735274788029, None, None]"
C=CC(=O)C(C)(C)O,"[None, 95.8118391740107, None, None, None, None, 88.0796732759855, 110.372558010024, None, 104.32713630402, None, None, None, None, None, None, 106.124949589011]"
CCCC/C=C/C(=O)OC,"[89.1407909949816, 88.2898887909898, 72.6686797450145, 102.292124616951, None, 105.934186852994, None, None, 93.6456781060222, None, None, None, 96.8359338619933, None, 97.6240851660009, None, 81.2354326130014, None, 108.151803658995, 111.886109718019, 97.6830710119947, None, None]"
CN1C=CCC1=O,"[81.2122147799886, None, None, None, None, None, None, 92.1202037270213, None, None, 115.196219692973, 116.544736534028, 73.8458866290385, None]"
Cc1ncncc1CCO,"[98.951266701003, None, None, None, None, None, None, 75.3550457739379, 94.8015496839932, None, 91.7763287949978, None, None, 106.837172303997, 104.462050739001, 88.7203599650087, None, 92.8380740229924, None, None]"
CCC1NCCCN1,"[90.6480676129928, 82.8443656889699, None, None, None, None, None, None, 99.8442120080314, None, None, 97.8738337480124, None, None, None, None, None, 99.2687862550218, None, None, None, None]"
CC1(C)OCOO1,"[89.6955089510079, None, None, None, None, None, None, None, None, None, None, None, None, 94.7638991440169, None]"
CN1CCN(CCO)C1=O,"[90.9737447839909, None, None, None, 93.0344843399959, 81.8127408930063, 97.0530519759802, None, None, None, 92.9911862189982, None, None, 90.165513192034, None, 90.0883295850149, None, 91.0892064400205, None, 90.4296944810091, None, 103.877839860013]"
O=C1CCNC(=O)/C1=C/O,"[None, None, None, None, None, None, None, None, 128.541453595987, None, 90.6788155539865, None, None, None, 108.89477431501, None, 102.50485016802]"
c1coc(-c2ncn[nH]2)c1,"[None, None, None, 132.431381886976, None, None, None, None, None, None, None, None, 118.411575809023, 116.779424900007, 99.9301807409927, 119.734364781001]"
CNC(=O)CCCN,"[99.6904723029916, 100.122826004041, None, 90.8413403850042, 88.443628495994, 84.5543277140043, 89.7984204270334, 91.9325785360313, None, None, 109.285712422021, 94.9006961060282, None, 97.2356570950185, None, 92.5205544690093, None, 100.317981303012, None]"
O=C1CC[C@H](O)CCN1,"[None, None, None, None, None, None, None, None, None, 95.8080741200202, None, 98.902948508018, None, None, 105.072616996029, 100.11717842302, None, 92.9893036920029, None, 108.421005020029]"
CC1=C[C@H](O)CC1=O,"[109.676023019999, None, None, None, None, None, None, None, 89.6346405780189, None, None, 111.862264376008, None, 103.688959650991, 92.5845603869904, None]"
C=C(C)C(=O)NCC(=O)O,"[None, None, 96.9946936390205, None, 95.9473811180251, None, 85.3688343960524, None, 110.530062769019, 108.582902342084, None, 88.6607466100165, None, None, None, 80.8181391280562, None, None]"
C=C1C=C(C)CCC1,"[None, None, None, 101.468832808996, None, None, None, None, 110.904685642036, None, 109.574366562042, 83.410378807039, None, None, 81.8911795180222, None, 97.7131914440256, None, 87.0518135340123, None]"
O=C1C[C@@H]2CCCN12,"[None, None, None, None, None, None, None, None, None, 98.8897708190156, None, None, 96.4575459349855, None, 96.9833984770133, None, 94.4915602379911, None]"
CCO/C=C(\C)C(=O)O,"[88.9807761999576, 65.2609359999549, 103.287981400005, None, 107.058682980973, None, None, 109.169623256993, 101.720463918003, None, None, None, None, 109.910083877014, 87.6052764718991, None, None, 112.341053743012]"
CC1CC(CO)C1,"[90.1937510969627, None, None, 87.0254581560075, 95.3343048249679, None, None, 99.5116322380151, None, None, 96.7016469360113, None, None, 97.5776495000111, 93.5571993369959, None, 103.619933660987, None, None]"
CCCCC1CCNCC1,"[89.2675478129826, 86.6790731879903, 88.0206874299917, 86.9514120939805, None, None, None, None, None, None, 100.077645356013, None, None, 97.0743872820333, None, 96.5284544520205, None, 97.1936139920176, None, 95.5005947100117, None, None, None, None, 94.3560182940123, None, None, None, None]"
C=Cc1cnc(C=C)cn1,"[None, 113.065826638001, None, None, None, None, None, None, None, None, 109.703633416036, None, None, 105.792369819031, None, None, None, None]"
NC(=O)CNC1=NCCN1,"[105.161723274018, None, 83.1995357830362, None, 108.591059959027, None, None, None, None, None, 116.892376520042, None, 82.9962228670145, None, 98.2264938060138, 86.9752574360273, None, 91.7386782550215, None, 91.2831067210303]"
C=CC(=C=C(C)C)CC,"[None, None, None, None, None, None, None, 79.8618154119738, 108.911717058038, None, None, 90.3343131130002, None, None, None, None, None, 89.5850673670014, None, 99.5310850170016, None, None]"
C#CCC#C,"[None, 110.694470126996, None, None, None, 80.0092800269938, None, None]"
NNC(=O)CCO,"[79.9860621940168, 83.9996097580137, None, 91.4500241150012, None, 96.7418075120169, 85.5909725820266, None, 78.9807927760223, 95.073888590019, None, 93.6952513170041, None, 103.524552293014]"
C/C=C/[C@H](O)CCO,"[102.988659607011, None, None, None, None, 89.6647610100142, 96.9080973969894, 87.1986506399983, None, None, 106.213428358002, 108.306798381996, None, 104.953390286009, 99.401818163007, None, 92.0254498680109, None, 105.863905844993]"
OC[C@@H]1C=CC[C@H](CO)C1,"[96.8629167489965, None, None, None, None, None, None, 95.4315687200077, None, None, 104.786472892002, 93.9569225700211, None, None, 107.71819494002, 107.644148877993, 83.8025719320118, None, None, 93.6255978180016, None, 102.939713904992, 95.0494157390094, None]"
C[C@H](O)/N=N/C(C)(C)C,"[None, None, None, None, 54.6641915169925, 72.5726708680072, None, None, None, None, None, None, 107.06809561602, 101.768154602025, None, None, None, None, None, None, None, None]"
C1=NNCO1,"[None, None, None, None, None, 115.690696785009, 78.6613906950083, 88.0784182579886, None]"
Cn1cc(C=O)cn1,"[101.871066078015, None, None, None, None, None, None, None, 94.0391262489919, None, None, 118.257208595021, 89.3779893970248, 115.208769873013]"
C=CC(=O)C1CCCC1,"[None, 94.4695974229752, None, None, None, None, None, None, None, 108.003084026014, None, 105.361271136013, 83.6971504199927, None, None, None, None, None, None, None, None]"
CC[C@H](C)c1cccnc1,"[89.5348666470211, None, None, None, None, None, None, None, None, None, 100.511254075024, None, None, 97.0003412200419, None, None, 99.9182580700228, None, None, 109.461414942041, 111.830888926052, 106.174522800029, 105.800527436046]"
CC(C)CC(CO)CO,"[86.8911712300256, None, 84.5951157990084, 87.9152659180082, 85.1937593849951, None, None, None, None, None, None, 94.3691959830147, None, None, None, 96.1469289800207, None, 95.9411060280053, None, None, None, None, None, None]"
O=Nc1ccncc1,"[None, 50.7767732619981, None, None, None, None, None, None, 114.497802176024, 106.769401332025, None, None]"
COC(=O)c1ccon1,"[94.9075987049751, 101.777567237001, None, 107.94786323401, None, None, None, None, None, None, None, None, 121.773769031024, 118.107233943971]"
CN[C@H](C)c1ccc[nH]1,"[84.0152974829741, None, None, None, None, None, None, None, None, 92.4521559880393, None, None, 95.279084033036, None, 101.611277352029, None, None, 117.479097435023, 117.368655851017, 117.763359012019, 94.3428406050099]"
C=CC[C@H](C)C(=O)CC,"[None, 99.6942373569821, None, None, None, None, 83.966351780955, 84.8216465480072, 109.733126338997, None, 106.20401572299, 84.3491322709874, None, None, 100.328648955985, None, None, 89.7890077919859, None, 100.375712131009, None, None]"
C1=CCCCCCCC=C1,"[None, None, None, None, None, None, None, None, None, None, 102.739538534034, 108.796255402009, 89.8316784040208, None, 97.652950580035, None, 98.7077932090114, None, None, None, None, None, None, None, None, None]"
CC(C)C[C@H](C#N)NC=O,"[87.368705578997, None, 89.1577337380102, None, None, None, None, 99.41248581598, None, None, None, None, 94.5875691149984, None, None, None, 98.899810963026, None, None, 109.951499471017, 95.0155302530236]"
CCc1c(N)ccnc1C,"[77.4942239549945, 101.304425450983, None, 107.138376624021, None, None, None, None, 98.1788031219915, None, 98.9048310350489, None, None, 89.7413171079993, None, 95.8733350559981, None, 112.819843110016, 105.607882172997, 91.7104403500215, None, None]"
C=Cc1cccc(C)c1C,"[None, 111.822731309001, None, None, None, None, 101.297522851965, None, 100.033719726017, None, 109.475847649005, None, 99.6873347579995, 110.631719227012, 111.054660293014, 110.783576405021, 90.2031637320103, None, None, 88.8879048680137, None, None]"
CC(=O)N1CCC[C@@H]1CO,"[88.4392359330051, None, 93.6450505969881, None, None, None, None, None, 98.2584967650043, None, 96.9664557340204, None, None, 89.7720650490286, None, 97.016028945038, None, 97.0028512560356, None, None, 90.353138383024, None, None]"
CCOC(=O)OC(C)(C)C,"[90.439107116021, 93.3620440379893, 102.075634012033, None, 103.135496712997, 93.5051160899847, 88.3137341330366, None, None, 101.530328691055, None, None, 96.3157289010226, None, 102.208038411056, None, None, None, None, None, None, None, None]"
N[C@H](C(=O)O)C1CCC1,"[None, None, None, 110.515002552985, None, None, None, None, None, 99.8680573500069, None, None, None, 97.2902503780233, None, None, 98.8031745770202, None, None, None]"
CC(C)C[C@H](ON)C(=O)O,"[87.4483992220098, None, 87.2375561979714, None, None, 56.8962410299572, None, None, 111.857244303949, None, None, None, 94.8724582010282, None, None, None, 98.7968994869647, None, None, 83.6456946819799, None, None]"
CC(C)[C@H](ON)C(=O)O,"[89.325906149978, None, None, None, 56.499027832997, None, None, 111.033324986996, None, None, None, 95.7377931119836, None, None, None, None, 83.7153481809824, None, None]"
Cn1ccccc1=NN,"[46.9238680020236, None, None, None, None, None, None, 66.5021488019958, None, 92.2507255990128, None, None, 115.228222651999, 115.189944603025, 109.659080277006, 120.019253866995, 76.8177692530259, None]"
Cc1cc(N)ccc1CN,"[101.343331008956, None, None, 105.71204866702, None, None, None, 94.2361640749938, 73.7141097390146, None, 89.5047462149901, None, None, 111.393515153014, 91.7920165200295, None, 111.898659898023, 110.296629421002, 78.8935690250285, None, 98.8113321940353, None]"
CC(=O)[C@@H]1CCC1(C)C,"[84.7432079230268, None, None, None, None, None, 88.6080358539713, None, None, 94.6848330100382, None, None, None, 99.7400455140091, None, 99.6132886960081, None, None, None, None, None, None, None]"
C1COC2(CCC2)OC1,"[None, None, None, None, None, None, None, None, None, None, 101.715443846015, None, 94.1363901439961, None, 101.038989144011, None, 98.9587968090197, None, None, None, None, None]"
Cc1[nH]ncc1CCCN,"[111.58051283497, None, None, None, None, 108.648163278026, 78.0288616230001, 81.0773003450082, 86.7022910210031, None, 88.8715896340549, None, None, 105.825627796018, 114.876190103032, 88.1612494460292, None, 97.3122131930392, None, 89.1401634859832, None, 97.6385178730358, None]"
CC(CC#N)CC#N,"[None, 82.5751643279718, None, None, None, None, None, 101.505228331011, None, None, 98.0652239929929, None, None, None, None]"
Cc1cc(C#N)c(C#N)o1,"[115.45789094599, None, None, None, None, None, None, None, None, None, 88.3231467680128, None, None, 120.637977741002]"
N/C(=N/O)N1CCCCC1,"[99.9345733040173, None, 60.3883286149867, None, None, None, None, None, None, None, 86.4211669889994, None, 81.1293835920194, 91.0101403060061, None, 98.7661515460067, None, 97.4634428620141, None, None, None, None, None]"
C[C@@H]1C=C[C@@H]2[C@H](C1)C2(C)C,"[None, None, None, None, None, None, None, 96.0477825579857, None, None, None, 100.594712772027, None, None, None, 108.114780628017, 106.830897214013, None, None, 91.5447779740117, None, None, None, None, None, None, None]"
C/C(=C\C=C\O)C(C)(C)C,"[96.1281037099969, None, 114.932665912996, None, 111.500819191993, None, 69.0228524550165, None, None, 83.874735467008, None, None, None, 100.194989539002, 108.059559836014, 72.1848703060232, 99.8266417560045, None, None, None, None, None, None, None, None]"
C[C@@H]1C[C@H](O)CO1,"[None, None, None, None, None, None, None, 100.848226407993, None, None, None, 97.5581967210246, None, None, 104.029069529024, 92.7596353980121, None]"
CC(C)N1C[C@@H]1C=O,"[86.4067342820002, None, 81.5705224190114, None, None, None, None, None, None, None, None, 92.8117186450232, None, None, None, 104.079897758003, None, None, 90.4278119540138]"
Nc1cncc(N)c1N,"[106.550400691007, None, None, None, None, None, None, 108.700246525001, None, 85.8520163260096, None, 106.036470820021, None, None, None, 86.6671505170204, None]"
CCCC[C@@H]1C=CC(=O)O1,"[89.4451328600337, 87.6517121379959, 90.086447057984, None, None, None, None, None, None, None, 99.5869333180033, None, None, 97.1703961590049, None, 97.3875142730275, None, 98.9035760170164, None, None, 114.377320448007, 117.910823627004]"
C#CC1(N)CCCCC1,"[None, 117.270764447014, 76.747488245025, None, None, None, None, None, None, 130.892102310045, 100.806810814027, None, None, None, None, None, 98.2917547420274, None, None, None, None, None]"
CCCC(=O)CC(=O)OC,"[89.8115981160358, 82.5117859189891, 86.2787224459667, None, 78.8515259219919, 86.4757602719686, None, 100.903447199997, 93.7172141320199, 100.38951732901, None, None, 97.8418307890219, None, 89.6390331410078, None, 91.382253142994, None, 98.6155493859946, None, None]"
CCC(=O)N1CCOCC1,"[87.5211902659687, 84.8693372319938, None, 92.7207298399676, None, None, None, None, None, None, 100.349984262003, None, None, 93.3105883000122, None, 91.7399332730183, None, 95.5395002680205, None, None, None, None, None]"
C=C[C@H](C)[C@](C)(O)C=C,"[None, None, None, None, None, None, None, None, 109.463297469037, None, 105.300402763024, None, 99.1106539870287, None, None, 101.612532370026, None, None, 105.435317198005, 106.972086739013, 110.818716909003, None]"
O=CCCC/C=N/O,"[None, 84.8825149210318, 82.8550333420143, 74.8153880340163, 100.261505493012, None, 62.9680181140011, 89.5907149480228, 89.6189528530228, None, 98.0859317900476, None, 84.3434846900373, None, 103.191345014034, 82.6787033130314]"
COC(CO)OC,"[None, 89.5279640480385, 85.9568103290304, 96.5253169069571, None, None, None, None, None, 95.2037829530477, 94.8059422470534, None, 108.341938886014, None, None, None]"
CC1=NO[C@@H]2C=C[C@H]12,"[105.803037472004, None, None, None, None, None, None, None, None, 87.3279174940286, None, None, None, 111.079133144023, 109.731871321036, None]"
N#Cc1ccc(N=O)cc1,"[None, None, None, None, None, 52.2413792679743, None, None, None, None, 113.033196170012, 114.123806812005, None, None]"
C=C=C(C)CN(CC)CC,"[None, None, None, 69.4972492590315, 66.9878407680179, 77.7182446679996, 80.8363368890102, None, None, 89.130750851007, None, 89.8498761650105, None, None, None, None, 90.5595888440022, None, 99.0918287170049, None, None, None, None, None, None, None]"
C=CCc1ccccc1N,"[None, 89.4652131480186, 89.726884401, None, None, None, None, None, 107.229365429005, None, 109.377956245002, None, 105.597842029023, 79.6597575140202, None, 110.469194395994, 111.981491085992, 110.828757053014, 111.500819191993, 92.7508502719986, None]"
COC(=O)[C@H](C)CC(C)=O,"[96.0057394550205, 101.661478072009, None, None, None, None, 85.9091196450438, 86.8033199699977, None, 98.4090989250164, None, None, None, 100.747824968033, None, None, 91.9614439500298, None, 95.2564937090216, None, None]"
CC(C)(O)C[C@@H]1CO1,"[84.2349256329904, None, 98.2823421069441, 83.8308098370119, None, None, None, None, None, None, None, None, None, None, 106.06910128801, 98.1022470240064, None, None, 103.539612509011, None]"
CCc1[nH]c(C)cc1C,"[73.4267106169911, 107.985513773915, None, None, 110.087041415031, None, None, 108.239027409989, None, 99.5750106469977, None, None, 82.6272475750187, None, None, 85.900962027993, None, None, 117.240016506021, 88.611173398999, None, None]"
CC(C)COC(C)(C)C,"[89.2870005919692, None, 83.2622866830205, 85.6154454329648, 84.2192379079943, 84.7149700180268, None, None, None, None, None, 96.4161303410188, None, None, None, 93.0890776230007, None, 100.122826004006, None, None, None, None, None, None, None, None]"
CCNC(C)(C)C(C)(C)C,"[81.1783292940029, None, 78.4292123650238, 78.299318001995, None, 71.5184557479936, 82.2444670849507, None, None, 100.442855594018, None, None, 89.1709114270126, None, 93.2792128499844, None, None, None, None, None, None, 99.5116322380151, None, None, None, None, None, None, None, None]"
C#COC=C,"[None, 92.2601382339891, 65.4918593119961, None, 124.695450934996, 111.274288442994, None, None]"
CNCCNCCN,"[81.0716527640225, 82.4389948749946, 74.5154387320246, 82.0009935930303, 84.4821641790082, 75.1849908350463, 87.7194831100388, 91.5228151590315, None, None, 92.274570941024, 89.3754793610312, None, 90.0757794050466, None, 91.7411882910508, 90.2219890020341, None, 90.4133792470146, None, 99.627721403043, None]"
COCc1nccc(=O)[nH]1,"[85.1906218400387, 78.1895039270226, 99.0184101640119, None, None, None, None, None, None, None, 96.767535381059, None, None, 82.9472771650667, None, 107.297763910082, 115.69006927601, 109.809682437018]"
N#CC1=C2CCCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 97.8920315090378, None, 97.6542055980319, None, 99.7049050100265, None, None, 93.4379726270116, None]"
NOCc1ccccn1,"[55.1988291850338, 47.226327340009, None, None, None, None, None, None, None, 82.9020965170381, None, 83.2679342640419, None, 112.696223837007, 110.223210868009, 112.504833592027, 105.91598909204]"
O[C@H]1CC[C@H]1O,"[None, None, None, None, None, None, 100.948627848025, None, 99.6189362770295, None, 99.9050803810204, None, None, 100.927292542008]"
C[C@@H]1CNCCC(C)(C)C1,"[None, None, None, None, None, None, 83.4348516580128, None, None, None, 100.296018487997, None, None, None, 88.7034172220158, None, 93.8358133330059, 86.8522656720168, None, 96.2234850780058, None, None, None, None, None, None, None, 94.8636730750147, None]"
N#CCCNCCCN,"[None, None, 75.5112955150072, 83.5741586560535, None, 81.6025253780019, 81.0603576020153, 85.4635882550272, 91.8127243170129, None, 90.9919425450163, None, 92.6322510710483, 90.8902860870233, None, 96.6771740850374, None, 90.0858195490212, None, 97.7332717320106, None]"
OC[C@H]1CCC[C@H]1CO,"[98.3237577010179, None, None, None, None, None, None, 98.4624371900244, None, 104.048522308046, 91.404843467044, None, None, 96.0371149050483, None, 94.6365148170175, None, 94.5455260120332, None, None, 91.3973133590273, None, 104.03283458305]"
C1=COC2=CN=CNC2=C1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 111.423008076011, 106.970831721016, 58.2240500740291, 113.983244796004]"
CCOc1cc(CC)co1,"[88.8270364950247, 48.3865914810045, 107.899545041025, None, None, 107.767140642003, None, None, None, None, 101.595589626997, None, None, 94.4394769910156, None, 117.305277442034, 87.4302014610558, None, 100.235150115043, None, None, 118.306781806038]"
CCC(N)=C(C#N)C#N,"[None, 105.99631024398, 117.268881920019, None, None, None, None, None, 101.296267834004, None, None, 87.2024156940245, None, 98.7165783350249, None]"
CON(C(C)=O)C(C)=O,"[None, 64.6384470720284, 78.3877967710213, 90.1209600530038, None, None, None, None, 97.8857564190536, None, None, 96.9331977569974, None, None, None, None, None]"
CC(=O)OC[C@H](C)C(=O)O,"[95.3782304550353, None, 102.779699109968, 94.3622933840321, None, None, None, None, 111.453128507971, 97.2312645319939, None, None, 98.1907257929971, None, None, 102.452766921009, None, None, 112.892634154046]"
CC(C)(/C=N/O)CO,"[75.6217370990137, None, 99.9709688260324, None, 64.1878956100245, 70.6882613410208, 98.5709962470001, None, None, None, None, None, None, 103.458036339039, 84.2449657770363, 94.7714292520335, None, 104.566844742022]"
C#CC(C)(C)OO,"[None, 119.569957422988, 79.475897376985, None, 59.0893849850202, None, None, None, None, None, None, None, None, 85.043784734017]"
C1COC(C2=NCCO2)=N1,"[None, None, None, 116.212156764012, None, None, None, None, None, None, None, 81.423057804027, None, 94.006495781003, None, None, None, None, None]"
C1=NCC2=NN=NC2=C1,"[None, None, None, None, None, None, None, None, None, None, 103.122319023995, 63.9601098429932, None, 112.493538430019]"
c1cc(C2OCCO2)c[nH]1,"[None, None, 104.246187643046, None, None, None, None, None, None, None, None, 117.849327745016, 118.224578127032, 86.7945348440199, None, None, None, None, None, 96.3207489730099]"
CC(C)(C)C1=CC(=O)OC1,"[72.0919989739723, None, None, 103.633738859023, None, None, None, None, None, None, 100.781082944985, None, None, None, None, None, None, None, None, 117.093179399999, 80.1780799479957, None]"
CCc1nc(C)cc(N)n1,"[81.6972792370124, 98.8502377519728, None, None, 99.9797539520103, None, None, None, None, None, 100.833793700994, None, None, 88.2095676390142, None, 92.4885515099831, None, None, 113.681412967017, None, None]"
C#Cc1ncn(C)c1C#C,"[None, 142.841128687982, None, None, None, 81.5799350539876, None, None, None, None, 126.347054622999, 115.616650723017, 94.2926398849939, None, None, 121.148770066997]"
C=C(CO)CCCCCC,"[None, 94.2041611160033, 82.7050586910006, 98.6895954479503, 75.773594276987, 87.6347693949673, 86.8152426410032, 87.465341964967, 89.2098169849857, 110.201248052993, None, 81.0735352910177, None, 102.761501349014, 85.5056313579924, None, 96.2937660860067, None, 95.5093798359895, None, 97.2990355040012, None, 97.0179114719976, None, 100.082665428, None, None]"
CC1(C)C=C(C(=O)O)C1,"[74.3805242969728, None, None, None, 107.072488178973, None, None, None, None, None, None, None, None, None, None, 111.105488521993, 112.470320596971, 92.0587078449982, None]"
C#C[C@H](C=C)OC(C)=O,"[None, None, None, None, None, 102.063711340992, 94.8981860699632, None, 131.704726464991, None, 108.170628929019, 110.101474121995, None, 97.3793566560124, None, None]"
CN(C)Cc1ccncc1,"[80.1943951820258, None, 70.2100994829796, 93.8941716700369, None, None, None, None, None, None, 91.9551688600456, None, None, None, None, None, 81.7945431319452, None, 112.113267976016, 105.894026277059, None, None]"
C=C(C)/C=C/CCC(=C)C,"[None, 99.6214463129518, 112.474713159996, None, 99.4695891349785, 58.3169214060087, 97.0229315439849, None, 98.776191690017, 110.986889321007, None, 90.880245943013, None, None, 107.886367351987, 106.431801489986, 79.3911836619849, None, 86.5021156500091, None, 110.826874526018, None, 88.5201845940147, None, None]"
CCOC(=O)CC1CCC1,"[90.0331087930116, 93.8107129729979, None, None, None, 86.0597218049846, None, None, None, None, 101.453145084036, None, None, 96.0653528100127, None, 91.8422172400098, None, 97.7320167140494, None, None, 98.6174319129898, None, None, None]"
CCCC1OCCCCO1,"[89.325906149978, 88.958185875979, 90.4114967199837, None, None, None, None, None, None, None, None, None, None, 97.2124392620058, None, 98.2076685360256, None, 94.186590864012, None, None, None, None, None, None, None, None]"
C[C@@H]1CCCN(C)N1C,"[None, None, None, None, None, 60.7547938709888, None, 59.2431246900245, None, 99.2317632240083, None, None, None, 98.8188623020163, None, 98.70214562799, None, 92.6284860170222, None, 92.069375498007, None, None, 92.3843850159964, None, None]"
C=C(C)c1cnccn1,"[None, None, 108.639378152012, None, None, None, None, None, None, 109.165858203039, None, 88.9782661640353, None, None, 105.007983569014, 107.101353593043, 105.89151624103]"
CC1CCN(CCO)CC1,"[88.9456356960463, None, None, None, 83.7900217520079, 80.5068946640216, 97.0480319040285, None, None, None, 100.563337322035, None, None, 95.6166838750397, None, None, None, None, 91.2900093200129, None, 91.6376493060269, None, 105.921009164027, None, None, None, None]"
CON=C1CCC(C)CC1,"[63.9927403109822, 52.6260422850019, None, None, None, None, 88.8464892740113, None, None, None, 96.2247400960383, None, None, None, None, None, None, 95.7164578060375, 100.414617688982, None, None, None, None, None, None]"
C[C@@H]1C[C@@H]1C=O,"[None, None, None, None, None, None, 97.6008673330239, None, None, None, 108.041989584023, None, None, 87.2049257300181]"
CCCN(CC(C)=O)N=O,"[91.0063752520156, 79.4526795439723, 70.8206657399718, 62.343019149974, 72.5268627110158, 84.5606028040242, None, 44.6573054939676, None, 100.798653196976, None, None, 97.7288791690217, None, 87.2626565579081, None, 84.3165018030341, None, 94.23992912902, None, None]"
C/C=C/C/C=C/C,"[101.437457359004, None, 85.781735317973, None, None, None, 86.7499817050253, None, None, 106.992167026998, 107.288351274999, 73.9814285730174, None, None, None, None, None, None]"
CCO[C@@H]1CCCC(=O)N1,"[86.747471668996, 84.7814859719659, None, None, None, None, None, None, None, None, 101.40670941801, None, None, 93.4969584730053, None, None, 98.2453190760019, None, 97.4000644529958, None, 93.0476620289983, None, 105.432179653013]"
CCO[C@@H]1CCC(=O)N1,"[88.2214903099841, 87.3674505609645, None, None, None, None, None, None, None, None, None, None, 94.2254964220208, None, None, 99.1790524679987, None, 95.5294601240102, None, 113.412211606019]"
COCC1C=CC=C1,"[84.422550824016, None, 67.5444412509681, None, None, None, None, None, 95.4441189000116, None, None, 94.1389001800254, None, 78.6394278800281, None, None, None, None]"
Cc1cnn2ccccc12,"[110.941081164015, None, None, None, None, None, None, None, None, None, None, 88.7931510090389, None, None, 115.197474711041, 115.872674395013, 113.864018086019, 111.866029430034, 112.829883254026]"
C/C=C(\C)CN(C)C,"[100.793005616026, None, 99.7099250819781, 89.8028129900223, None, 80.4830493220104, None, 85.3763645039977, None, None, 106.209035795013, 87.4760096180114, None, None, 83.0947417800155, None, 91.4826545830258, None, None, None, None, None]"
CCCN(CCCO)N=O,"[91.012022833037, 80.4014731520024, 70.2954407070138, 70.0055315489967, 80.8846550820309, None, 97.5481565770143, 43.6087379550111, None, 100.658718690044, None, None, 98.3996862900402, None, 88.7818558470318, None, 88.2139602020388, None, 100.584672628017, None, 96.1594791600247, None, None]"
C#CC#C[C@]1(C)O[C@@H]1C,"[None, 162.105654987997, None, None, None, None, None, None, None, 128.636207455034, 99.647801691028, None, None, None, 98.7002631010304, None, None]"
CC(=O)COCCO,"[85.2885132440055, None, 79.7557663909918, 79.4570721070326, 87.4578118570217, 85.8739791410255, 97.8920315090378, 94.8561429670337, None, None, 83.2353037960173, None, 96.6570937970168, None, 94.7055408070215, None, 105.997565262048]"
COCC[C@H](C)O,"[86.4807803439916, 86.9081139729828, 88.9644609659988, None, None, None, 96.0302123059944, None, None, 94.2656569979907, None, 99.5430076880072, None, None, 101.414239525991, None, None, 107.737647719006]"
C#CCC/C=C\CC,"[None, 124.977202476033, 63.6049397490339, 99.369187695018, None, 98.1355050010295, 74.5499517270088, 131.507688639025, 88.4844165810337, None, 84.3478772530262, None, 105.331150704018, 105.848845629031, 85.5037488310328, None, 100.444738121049, None, None]"
C=C1CNC(=O)NC1=O,"[None, None, None, None, None, None, None, None, None, 111.212165052009, None, 73.567900142027, None, 107.986141283021, 119.337151584005]"
C[C@H](O)c1nccn1C,"[None, None, None, None, None, None, None, 80.7334254130204, None, 101.179551160013, None, None, None, 105.511245786991, 115.942327894015, 118.896640266012, 93.953157515995, None, None]"
CCOC(=O)CCCNC,"[90.013028504991, 94.3114651549821, 100.947372829993, None, 94.3120926640162, 86.0289738640622, 81.7449699210347, 83.884775611054, 81.8516464510507, 101.429927251023, None, None, 96.0421349769999, None, 93.144925923931, None, 97.2149492980351, None, 88.7837383739914, None, 92.388777579021, 91.5215601410346, None, None]"
CNCC[C@H](C)O,"[83.5854538179893, 85.5846974920068, 85.2182322360046, None, None, None, 93.0269542320149, None, None, 93.6293628720277, 90.7654117960176, None, 99.4752367159999, None, None, 101.309445523006, None, None, 106.76751880503]"
O=C(CO)C1CC1,"[None, 84.2537509029785, 92.0336074849903, 99.3484798979989, None, None, None, 79.1357874990233, None, 106.65833223902, 104.141393640026, None, None, None, None]"
C#CC#CCOC,"[None, None, None, None, 67.8763935119861, 84.9910739780074, None, 77.241965337025, None, 95.9316933930291, None, None]"
CC[C@H](C)C[C@H](C)C(=O)O,"[88.3269118220033, None, None, None, None, None, None, None, 110.700117707982, 99.0152726190198, None, None, 96.0113870360062, None, None, 98.9550317549935, None, None, 97.3711990389973, None, None, 100.820616011992, None, None, 112.400667098004]"
C1CN[C@@H]2N[C@@H]2C1,"[None, None, None, None, None, None, None, None, 98.4222766140188, None, 89.9709854020258, None, 93.0407594300157, None, 92.6058956930079, None, 94.1520778690278, None]"
COC[C@H](CO)C(=O)OC,"[87.6761849890054, 87.3241524399668, None, None, 97.6774234310089, None, None, 101.105505097986, 93.3645540739829, 95.1655049040017, None, None, 94.898813579033, None, None, 93.6958788260025, None, 104.979118155051, 98.0344760520349, None, None]"
CC[C@H](O)C[C@H](O)CO,"[90.7039159140301, None, None, None, None, None, None, 98.5233055630135, 98.7360311140114, None, None, 98.6720251960303, None, None, 104.549901999029, 98.2835971250123, None, None, 105.536973656034, 93.3814968170115, None, 105.839432994019]"
CCNCCN=C(N)N,"[82.7916549329603, 82.206189035976, 85.3525191619866, 72.1258844599938, 84.2725761730023, None, None, None, 100.211932281995, None, None, 89.9791430190052, None, 92.4364682630076, 90.9806473830092, None, 86.3257856210262, None, 98.6011166789954, None, None, None]"
N=C(N)N1CCCCCC1,"[None, 100.730254716042, 95.021177834045, None, None, None, None, None, None, None, 99.827896774037, 100.275310691049, None, 95.7779536880249, None, 98.8094496670401, None, 96.6627413780382, None, None, None, None, None, None, None]"
COC1=N[C@H](C)C=NN1,"[75.9229414190379, 104.679796362022, None, None, None, None, None, None, None, 98.5038527840269, None, None, None, 101.504600822013, None, None, 105.742169099015, 95.147307143012]"
CN(C)c1c(N(C)C)c1=O,"[73.8402390480171, None, 87.1980231310356, None, None, None, None, None, None, None, 91.0107678150045, None, None, None, None, None, None, None, None, None, None, None]"
C1=C[C@H]2C[C@H]2C=CO1,"[None, None, None, None, None, None, None, None, None, 108.029439404019, 106.830897214048, None, 109.121305064044, None, None, 106.840937358023, 108.041362075024]"
CC(C)(O)/C=C/CO,"[71.1676782169875, None, 81.8961995899739, 94.8912834710163, None, 96.2454478930217, 81.3075961479975, None, None, None, None, None, None, 104.732507117996, 107.690584544018, 106.974596775007, 80.2433408840093, None, 103.239663207019]"
Cn1ccc(=O)c(O)c1,"[72.3919482759641, None, None, None, None, None, 121.103589419004, None, None, 92.2337828560199, None, None, 111.397280207005, 115.101465834034, 90.2916425010009, 114.366025285965]"
C[C@@H]1CN(C)CCCC1=O,"[None, None, None, 80.1360368450305, None, None, None, None, None, None, 100.78108294502, None, None, None, 90.00549839701, None, 89.8687014350343, None, None, 90.2778373030358, None, 96.4500158270402, None, 89.1978943140158, None]"
O=C(O)[C@@H]1CCCC1=O,"[None, 111.891129790007, None, None, None, None, None, None, None, 111.962665816004, None, 98.187588248005, None, 97.4659528980078, None, 89.6227179070133, None]"
C[C@@H]1[C@H](O)CCN1C,"[None, None, None, None, None, None, 80.7240127780085, None, 100.274055673016, None, None, None, None, 106.315084816031, 96.9419828830109, None, 89.9622002760123, None, 91.8754752170328, None, None]"
CC[C@H](C)C(O)(CC)CC,"[86.7443341239682, None, None, None, 94.1621180130024, None, None, None, None, 99.5310850170016, None, None, 94.7839794320019, None, None, 98.0501637770309, None, None, 103.581028103014, None, None, None, None, None, None, None, None, None, None]"
CC(C)(C)N1C[C@]1(C)C#N,"[80.9750163779811, None, None, 78.215231796029, None, None, None, None, None, None, 98.9675819350332, None, None, None, None, None, None, None, None, 100.811203377016, None, 99.8002863780353, None, None]"
Cc1c[nH]c(CN)c1,"[108.38084444413, None, None, None, 103.439838578085, 74.6528632031056, None, None, 89.5631045520568, None, None, 117.821717349122, None, 82.0819422541113, None, 99.2160754991192, None, 117.38434357612]"
NC[C@H](O)CC(N)=O,"[88.1807022250158, None, None, None, 88.4222931900122, 101.758114458015, None, 101.470715336027, None, 91.7123228770167, None, None, 104.271288003019, 93.5484142110181, None, 114.804026568, None]"
CC#CC[C@H](C)C(=O)O,"[126.117386328972, None, 124.942689481013, None, None, None, None, 111.484503957999, None, None, None, 88.6262336149967, None, None, 101.618179951011, None, None, 113.427271822016]"
CCCC[C@H](O)CCCO,"[89.5831848400061, 86.6872308049697, 89.546789317991, None, None, None, 91.5968612209872, 87.454674311994, 97.9629400260014, None, None, None, 97.5243112350031, None, 96.197129700001, None, 98.9217737780062, None, None, 104.201006995018, 97.277072689021, None, 97.0009687290047, None, 92.8901572700036, None, 104.559314634005]"
C=C[C@H](O)[C@H](O)/C=C/C,"[None, None, None, None, None, None, None, 101.95766232001, 109.555541292018, None, 105.941089452012, None, 105.195608760004, None, 104.411850019021, 106.697865305992, 106.583031158996, 86.6834657510149, None, None]"
Cc1ncc(C=O)cc1O,"[101.426162197032, None, None, None, 100.494938841029, None, None, None, None, None, 91.493949745033, None, None, 107.057427963011, 90.6505776490221, 113.700865746039, 89.8147356610279]"
CC[C@@H]1COCN1C,"[89.1420460129785, None, None, None, None, None, 76.5441753289676, None, 99.8429569899989, None, None, 97.0448943590008, None, None, 92.842466586017, None, 90.5583338260053, None, 92.0668654620133, None, None]"
OOCc1cccnc1,"[43.9130798200274, 59.2205343660101, 101.324505739004, None, None, None, None, None, None, None, 86.4858004160146, None, 112.442710201041, 112.247554902034, 106.215310885033, None]"
CC1=NC(=O)CN1C,"[106.108634355017, None, None, None, None, None, 85.8281709839985, None, 95.755990873009, None, None, None, None, 90.2740722490096, None, None]"
C/C=C(\CC)CC(C)C,"[99.8837450749673, None, 94.7664091799749, 74.944654888011, 95.9373409740148, 72.5337653099984, 87.5720184950187, None, 84.7984287149944, None, None, 106.359010446027, 83.8345748910024, None, 99.6396440740129, None, None, None, None, 94.5241907060157, None, None, None, None, None, None]"
CCC[C@H](C)C(CC)CC,"[88.8276640040231, 86.4337171689677, None, None, None, 83.0137931189701, None, None, None, 100.098353152996, None, None, 96.2234850780058, None, 96.4826462949935, None, None, 98.8809856930021, None, None, 93.0420144480125, None, None, None, None, None, None, None, None, None, None]"
CN[C@H](C)CC(C)=O,"[82.5099033919939, None, None, None, 83.398456135962, 84.6597492259879, None, 91.3295423870201, None, None, 94.2832272500177, None, 100.704526847, None, None, 89.8586612909884, None, 95.0789086620063, None, None]"
CC/C=C/C/C=C/CCO,"[75.6405623690018, 99.559322921966, None, 86.1111775429617, 86.162005771976, None, 101.840318136986, 73.9456605600007, 97.1904764469899, 100.418382743009, None, None, 83.4994850849923, None, 106.539733037999, 107.066840597988, 74.2085868310146, None, 107.131474025003, 106.625074261997, 85.9649679460098, None, 93.4103622310099, None, 105.430924635016]"
Cc1nc(N)c(N)nc1C,"[101.070364594039, None, None, None, None, None, None, None, None, None, 88.3495021460176, None, None, 84.5976258350377, None, None, None, None, None, None]"
C#CCNCC#CC,"[None, None, 72.1572599099859, 71.8930786210108, 116.19270398499, None, None, None, 80.1636472410321, None, 96.1996397360303, 81.0045093010137, None, None, None, None]"
CC1=NC(C)(C)COC1=O,"[99.4783742610277, None, None, 71.6809805790113, None, None, None, None, None, None, 90.9379767710099, None, None, None, None, None, None, None, None, 96.3596545310187, None]"
CC[C@H](C)C=C1CCCC1,"[90.2433243079802, None, None, None, None, None, None, None, None, None, 99.7256128070099, None, None, 97.2406771670058, None, None, 100.489918769006, None, None, 106.682805089994, 83.494465013005, None, 96.4782537320046, None, None, None, None, None]"
CC[C@H](C)CC[C@H](C)N,"[88.5766604039791, None, None, None, 87.6253567600267, None, None, None, 99.1602271980105, None, None, 96.3872649270203, None, None, None, None, None, 95.8338019890265, None, 96.810833502021, None, None, 100.679426487027, None, None, 99.2167030080106, None]"
C=C(C)COCCCC,"[None, 100.37131956802, 93.4869183290307, 74.2041942680257, 85.2734530279722, 85.7465948140261, 88.3771125419836, 88.8282915129859, 110.469821905028, None, 88.0928509650235, None, None, 80.834454362015, None, 93.5408841030371, None, 97.3718265480314, None, 96.7135696070169, None, 100.220717408044, None, None]"
COC(=O)[C@@H]1C=CC=CC1,"[93.2064218059541, 100.643658473975, None, None, None, None, None, None, None, None, 98.3438379890029, None, None, None, 111.381592482009, 110.112769284002, 110.262116425982, 109.438824617991, 76.3295672510101, None]"
CO[C@@H]1C=CC=C[C@H]1O,"[81.0001167380248, None, None, None, None, None, None, None, None, 94.5235631969816, None, None, None, 108.159333767047, 109.71241854205, 109.665982876024, 108.987645646918, None, 100.840696299977]"
CCc1ncco1,"[78.9255719839833, 111.169494439974, None, None, None, None, None, 101.126212895005, None, None, 86.4939580330297, None, 117.069961566951, 119.418100245015]"
CC1=CCCC(C)(C)[C@@H]1O,"[101.375333967982, None, None, None, None, 86.9382344049781, None, None, None, None, 87.7408184160206, None, None, 107.82487147, 82.6423077910163, None, 96.8152260650099, None, None, None, None, None, None, None, None, 102.587681356025]"
O=C1Cc2ccncc2N1,"[None, None, None, None, None, None, None, None, None, None, None, 84.5198147190201, None, 112.572604563998, 106.715435558019, 106.483884736997, 98.6249620210065]"
C=COC(=O)/C=C/CC,"[None, 106.95514399602, 77.715734632006, None, 107.868169590998, None, 102.397546129005, 73.8584368090425, 113.249686775036, None, 111.502074210026, 112.189196565039, 108.217692104043, 80.409003260019, None, 100.831911174035, None, None]"
C[C@H]1CC[C@@H](C(C)(C)C)O1,"[None, None, None, None, None, 87.3141122959922, None, None, None, None, 100.744687423041, None, None, None, 96.6608588510429, None, 95.4340787560013, None, None, 99.7105525910122, None, None, None, None, None, None, None, None]"
C/C=C/C[C@H](C)O,"[101.727366517021, None, 102.341697828004, None, None, None, 87.0085154130146, None, None, 106.505220043014, 106.677157509008, 86.0584667870234, None, None, 101.446869994016, None, None, 105.572114160016]"
COC(=N)c1ccoc1,"[None, 99.6603518710319, None, 121.322590059986, None, None, None, None, None, 99.5863058090405, None, None, 99.3214970110314, 118.520134866035, 118.440441222986, 118.738507998018]"
CCOC(OCC)[C@H](C)N,"[None, None, 88.8238989499613, None, None, None, None, None, None, None, None, None, None, None, 94.1445477610111, None, None, None, None, None, None, 101.012633766006, None, None, 99.9113554710046, None]"
CN1CC2CCC1CC2,"[77.8882996069983, None, None, None, None, None, None, None, None, None, 89.5361216650179, None, None, 89.2468400160349, None, 101.605629771043, None, None, None, None, 100.178674305043, None, None, None, None]"
Cn1nnc(CO)n1,"[None, None, None, None, 108.402179750005, 85.8156208040302, None, None, 95.0268254150308, None, None, 82.9962228670145, None, 104.485896081012]"
C=C(CC)COC(C)=O,"[None, 98.3388179169799, 77.6711814930114, 96.1820694840033, 81.0289821519519, 100.061330121983, 94.7620166170216, None, 110.724590558991, None, 85.8306810199921, None, 100.018032000985, None, None, 83.6130642139909, None, 97.2758176709884, None, None]"
C[C@@H]1C=CO[C@H](C)CO1,"[None, None, None, None, None, None, None, None, None, 100.881484385016, None, None, None, 108.204514415005, 105.548896327003, None, 101.707913738034, None, None, 91.8233919700216, None]"
Cc1ccccc1COO,"[104.773922712034, None, None, None, None, None, 100.673778906042, 59.6459854680418, 45.8991458050068, None, 90.0098909600346, None, None, 110.968064051054, 111.017009753038, 111.457521071031, 112.342936270043, 86.217854073049, None, 84.4200407880224]"
CNc1cc(C)ccc1N,"[67.9096514890448, 102.619056806017, None, None, 102.563208505015, None, None, None, 106.395405968042, None, 91.3496226750407, None, None, 82.6034022330432, 110.62042406504, 88.5559526069957, None, None, 111.661461496016, 111.237892921015, 82.3241607280348, None]"
CCN(CC)CCNO,"[81.2824957880252, 75.4767825199873, None, None, 75.5765564510207, 74.5135562050293, 68.7341983150319, 63.7524043640183, 99.577520683027, None, None, 91.2322784920159, None, None, None, None, None, None, 92.7069246420381, None, 89.4451328600337, None, 79.3955762250451, None]"
CC(=O)CN(C)N=O,"[85.8915493930168, None, 73.329446721987, 63.3300908069787, 71.5071605859507, 45.6713600379756, None, 94.5580761920015, None, None, 85.2081920919943, None, 91.2824792119962, None, None]"
CCC/C=C1\CCC[C@@H]1O,"[90.0895846030117, 72.7163704290011, 99.9094729440094, None, None, None, None, None, None, None, 100.443483103017, None, None, 97.3128407020376, None, 82.7251389790212, None, 106.409211166043, 84.4363560220168, None, 98.0953444250239, None, 98.9148711790236, None, None, 102.609644171041]"
N#C[C@]12C=C[C@H](CC1)C2,"[None, None, None, None, None, None, None, None, None, None, 114.472701816016, 113.154305406992, None, 98.387763618999, None, 99.0541781769929, None, 105.161723274018, None]"
CCCCCC[C@@H]1O[C@H]1C,"[89.2393099080183, 87.5519382069981, 87.8110994239858, 87.9780168179924, 86.0534467150004, None, None, None, None, None, 99.7356529510202, None, None, 97.0856824440048, None, 95.8017990300003, None, 96.4531533720323, None, 96.8553866410155, None, 96.1099059490072, None, None, None, 98.3833710560457, None, None]"
c1cc2c(cn1)CC2,"[None, None, None, None, None, None, None, None, None, 105.156075693032, 112.016631590046, 105.710166140024, 93.4530328430449, None, 93.6174402010222, None]"
NC(=O)c1[nH]cnc1O,"[105.06822443304, None, 117.980477126006, None, None, None, None, 121.193323206027, None, None, None, 93.2698002150438, 116.549129097017, 82.5324937160439]"
COC(=O)c1ncnn1C,"[94.635259798985, 102.405703746021, None, 110.116534337993, None, None, None, None, 102.873197951017, None, 98.2246112790185, None, None, 116.916221862053, 94.2687945430185, None, None]"
O=C1[C@@H]2CNC[C@@H]1COC2,"[None, None, None, None, None, None, None, None, None, None, None, None, 89.445132859998, None, 96.1776769210144, None, None, None, 93.9964556370283, None, None, None]"
C=C1C=C(C)C[C@H](C)C1,"[None, None, None, 101.958289829009, None, None, None, None, None, 110.907823187028, None, 109.763246771028, 83.3645706500119, None, None, 82.5375137880312, None, None, 100.547649597003, None, None, 87.5029925050147, None]"
C#C[C@H](O)[C@H](O)C#C,"[None, None, None, None, None, None, None, 131.550359251024, None, 110.824364490025, None, 110.836914670029, 131.512081202014]"
COC(=O)[C@H](O)CCN,"[89.4231700449821, 98.7241084430058, None, None, None, None, 82.9504147100232, 86.904348919028, 97.016028945038, None, None, None, 106.931298654044, 99.4746092070372, None, 88.5139095040306, None, 98.6299820930295, None]"
C=C=C(CC)C(=O)O,"[None, None, None, 88.4831615630012, None, None, 110.750945936996, 87.8876555220066, None, None, None, 100.602242880008, None, None, None]"
CC[C@@H]1OCCC[C@H](C)O1,"[90.8074548990184, None, None, None, None, None, None, None, None, None, 100.205029683012, None, None, 97.9685876070229, None, None, 94.1125448020206, None, 97.751469493036, None, 96.9407278650141, None, None, 101.38474660303, None, None]"
C/C(CCCCO)=N\O,"[None, 98.4737323519603, 75.6135794819986, 89.265037776989, 87.1095443619379, 95.8676874749767, None, 63.1983139169904, 88.230902944996, None, None, 81.8064658029864, None, 95.162994868008, None, 95.7854837960058, None, 89.8473661290169, None, 104.179671689, 82.8707210670103]"
C=C(C)[C@@H]1CCCC1=O,"[None, 98.3839985650441, None, None, None, None, None, None, None, 108.877831572017, None, 89.0083865960306, None, None, None, 96.0615877560221, None, 97.2281269870375, None, 89.4846659270409, None]"
CCC[C@](C)(N)C#N,"[88.4530411309702, 89.9891831629798, None, None, None, None, None, 100.678798977993, None, None, 97.2074191900185, None, 98.9092235980022, None, 101.950132211994, None, None, 101.662733090006, None]"
COC1=C(C)C(=O)OC1=O,"[69.169062052004, None, None, 114.805281585997, None, None, None, None, None, None, 98.142407599905, None, None, 84.3127367490079, None, None]"
CCCn1ncnc1N,"[89.724374365042, None, 80.8325718350197, None, None, None, None, 113.834525163022, None, 100.646796019038, None, None, 97.0304616520372, None, 91.8516298750217, None, 115.880832012028, 88.7780907930413, None]"
C=C1CCCCCC1=C,"[None, None, None, None, None, None, None, None, None, 110.375695555016, None, 85.5608521499957, None, 97.467835425003, None, 96.9187650499982, None, None, None, None, None, None, None]"
CC1(O)CCCCCCC1,"[83.5471757689789, None, None, None, None, None, None, None, None, None, 100.778572909027, None, None, 105.059439307026, None, None, None, None, None, None, 94.4771275310275, None, None, None, None, None, None, None]"
O=C(O)COCCCCO,"[None, 108.040107056885, 88.1361490859142, 77.0298672949898, 87.7100704749912, 86.6677780259832, None, 85.8557813799644, 95.4623166609657, None, 88.0100197770187, None, 89.6616234649864, None, 94.374216055002, None, 97.8236330279965, None, 93.360161510994, None, None]"
CC[C@@H]1CNC[C@H](C)O1,"[90.5740215510371, None, None, None, None, None, None, None, None, 100.243935241021, None, None, 98.3626632590267, None, None, 91.4914397090393, None, 93.8251456800328, 91.5592106810109, None, None, 101.995940369021, None, None]"
C=C1CN(C(C)=O)C[C@@H]1C,"[None, None, None, 92.05180524598, 88.1173238159974, None, None, None, None, None, 110.66058464101, None, 77.1798419460392, None, 97.660480688016, None, None, 89.4156399370368, None, None, 100.742177387011, None, None]"
C=C(O)CCC,"[None, 110.619169047008, None, 77.604665539001, 90.3462357840058, 111.957645744017, None, 84.3685850500096, 87.4760096180114, None, 97.8242605370306, None, 100.151691418004, None, None]"
COC1=CC=CC(=O)C1=O,"[59.7099913860228, 101.251087186011, None, None, None, None, None, None, None, None, 96.1544590880374, None, None, None, 109.014628534064, 113.181288294031]"
C1CN2CCOCC2=N1,"[None, None, None, None, None, None, None, None, None, None, 85.0469222790448, None, 90.4792676920266, None, 91.0823038410379, None, 97.4967008390372, None, 84.5731529840282, None]"
O=C1CCN2CCC[C@@H]1C2,"[None, None, None, None, None, None, None, None, None, None, None, 86.8648158520208, None, 89.8128531340327, None, 94.8385727150067, None, 94.8235124990091, None, 95.3669352930282, None, None, 98.4649472260181, None]"
CC=C=CCCC(C)C,"[80.9919591210097, None, None, None, 76.9577037599936, 87.0034953410273, 88.1807022249801, None, 88.6463139030173, None, None, None, None, 86.0772920570472, None, 98.2296313510415, None, 95.8658049480171, None, None, None, None, None, None]"
CCC/C=C(/C)OC,"[89.830423386024, 72.1453372389803, 102.856882717023, None, 99.2399208410233, 97.1691411410081, 57.5877559480305, 100.404577545008, None, None, 97.3492362240171, None, 82.8336980360325, None, None, 88.6469414120157, None, None, 95.6348816360294, None, None]"
C=CC/C(=C\C)CO,"[None, 86.5378836629901, 85.7980505520032, None, 100.966198100017, 95.3939181799957, 82.860680923, 109.842940414006, None, 106.293122001015, 76.3860430610102, None, 106.000075298006, 85.6399182840101, None, None, 81.7663052270165, None, 103.616796115995]"
CC=C=CC1CC1,"[78.3865417530245, None, None, None, None, None, None, 88.653844011034, None, None, None, 85.8727241230287, 96.0873156250285, None, None, None, None]"
C[C@@H]1CN2O[C@]2(C)C1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 100.105255752014, None, None, 96.9827709680149, None]"
C=C(C/C=C/C)[C@H](C)CC,"[None, 81.815878438034, 86.9106240090121, None, 101.501463276985, None, None, None, 89.5599670070291, 109.193468599005, None, 76.846007158026, None, 107.015384860011, 106.356500410033, 86.5974970180179, None, None, None, 100.472348517015, None, None, 96.2793333790074, None, 98.9180087240157, None, None]"
COc1cc(=O)c1=O,"[60.2559242160356, 111.494544102009, None, None, None, None, None, None, 99.3654226410275, None, None, 116.257337412041]"
CC(=C\N=O)/C(C)=C/NO,"[None, None, 53.983971760962, None, 111.356492122001, None, None, 85.512533956975, 31.3836076169865, 71.5862267200008, None, None, None, 101.620689987005, None, None, 93.0125215250156, 64.5217303980021, 69.6302811670167]"
C/C=N/NC=O,"[100.469838481057, None, None, 88.2905163000595, None, 89.5216889580901, None, None, 101.200886466066, 98.0363585790658, 95.599113623084]"
CN1C=CN(CCO)C1,"[55.2057317839807, None, None, None, 56.9633844930017, 79.2129711059355, 97.6140450219906, None, None, 90.667520392015, None, None, 100.923527488017, 95.6223314559897, 88.6356462500442, None, 91.5686233159872, None, None, 81.9840508500018, None]"
CCCc1cncc(O)c1,"[89.4143849190399, 77.3241690159958, 102.509242731009, None, None, None, None, 112.667985932007, None, None, 100.250210331041, None, None, 96.9903010760316, None, 88.0690056230481, None, 106.744928481051, 104.681678889017, 88.2672984670111, 111.099840941043]"
COC(=O)[C@H](C)CC1CC1,"[None, 100.596595298987, None, None, None, None, 97.2745626529916, None, None, None, 98.0834217540183, None, None, None, 100.416500216013, None, None, 95.9982093470038, None, 104.310193560992, None, None, None, None]"
CCCCOC(=N)C(N)=O,"[89.4250525720487, 88.6318811959824, 92.9836561110172, None, 106.731750792013, None, 97.196124028047, None, None, 100.324256393032, None, None, 97.2638950000186, None, 98.2045309910336, None, 99.6578418350383, None, 103.074000831045, None, None]"
NCc1cccnc1N,"[75.0808243409882, 95.5664831549881, None, None, None, None, None, 106.539105529, None, 97.3448436609925, None, 78.843995814011, None, 106.815209489017, 112.996173138999, 106.203388213992, 94.7532314910082, None]"
C=CCN(C)/N=C(/C)CC,"[None, 94.1407827070206, 52.7885671159839, 67.1679358509913, 54.8706419780063, None, 88.4555511670352, 86.3301781839795, 73.6325335690065, 109.73438135703, None, 106.99342204503, 78.4323499100158, None, 92.297788774001, None, None, 87.4182787900145, None, None, 83.8565377060183, None, 99.5712455930072, None, None]"
C=C1C[C@@H]1C(=O)O,"[None, None, None, None, None, 110.424641256999, None, 107.333531923028, None, 96.0854330980333, None, None, 111.756215355026]"
C/C=C/O[C@H](C)OC,"[103.090316064969, None, 98.0024730930086, None, None, None, 84.2280230340078, 86.3659461970318, None, None, 108.208906978029, 106.476982138014, None, 102.263259203023, None, None, 96.4719786420204, None, None]"
C=C(C)/C(=C/C(C)C)CC,"[None, 88.3620523259859, 104.305173489005, None, 94.2047886250017, 69.0316375809943, None, None, 76.0026350620151, 109.975344812992, None, 88.2478456879889, None, None, 106.993422044995, 80.5859607980003, None, None, None, None, None, None, 84.7337952880149, None, 99.2995341960155, None, None]"
CCC[C@H](C(=O)O)C(C)C,"[89.1357709229943, 87.0813064569736, None, None, None, 110.498687318991, None, 87.5751560400108, None, 99.9289257229959, None, None, 96.8811145099862, None, 97.4841506589975, None, None, 112.186686529009, 94.1809432829906, None, None, None, None, None, None]"
CC(C)C=C1CC1,"[73.8220412870274, None, 95.1033815130158, None, None, None, None, None, None, None, None, None, None, None, 104.483386045018, 96.6884692470446, None, None, None]"
CN1CC=C(C=O)[C@@H]1CO,"[79.8304399620173, None, None, None, 102.724478318, None, None, None, 98.1474276719994, None, 91.1193268720157, None, None, 68.3420051900233, None, 114.325864709995, 89.9766329830115, None, 92.551302410003, None, 108.016889224015]"
CC1(C)CCCC(=O)NC1,"[87.161000100022, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.6767959220462, None, 95.8388220610139, None, 95.2408059840256, None, 107.538727366045, 93.5000960180331, None]"
CCCCN[C@H](C)/N=N/C,"[89.211699511981, 87.5701359679878, 81.4318429300048, 84.7476004859801, None, None, None, None, 50.6882944930074, 100.157338999026, None, None, 97.0561895210079, None, 97.444617592026, None, 90.7836095570073, None, 97.117685403031, None, 101.866046006028, None, None, 88.0872033840378, None, None]"
COC(=O)Cc1ccoc1,"[None, 100.947372830028, None, 82.6636430969981, 104.069857614028, None, None, None, None, None, 98.3218751740583, None, None, 81.3289314540506, None, 118.701484966934, 117.844307672993, 117.927138861034]"
CN1CCC(C)(C#N)CC1,"[82.2576447739887, None, None, None, 81.0660051830011, None, None, None, None, None, 92.287748630062, None, None, None, None, None, None, 102.051161161024, None, None, None, None, None, None]"
CCN1CCCC[C@@H]1C#N,"[85.5432818979687, 83.23593130498, None, None, None, None, None, None, None, None, 99.7331429149908, None, None, 94.3786086179909, None, 93.8533835849972, None, 98.9004384719887, None, 98.1976283920153, None, 99.6885897759963, None, None]"
C[C@H](CO)[C@H](O)CO,"[None, None, 97.7131914439899, None, None, None, 98.3099525029814, 102.140894948011, None, None, None, 92.0775331149864, None, 105.675653145004, None, 106.864155191, 93.4022046139949, None, 105.895908804019]"
NCN1CCCCC1,"[82.5808119090289, None, None, None, None, None, None, None, 99.1112814960271, None, 90.8043173540263, None, 90.9066013210178, None, 99.2725513090123, None, 97.6780509400073, None, None, None, None, None]"
CC(C)CO[C@@H]1CCCO1,"[89.0918452929982, None, 84.8737297949827, 87.236928688973, None, None, None, None, None, None, None, None, None, 96.2015222629899, None, None, None, 94.5731364079991, None, None, 98.3852535830053, None, 96.7317673680066, None, 93.4128722670036, None]"
C=C1C2C3(C)C1C23C,"[None, None, None, None, None, None, None, None, None, None, 110.241408629034, None, None, None, None, None, None, None, None, None]"
C/C=C1/NC(=O)C=C1O,"[103.370185079011, None, None, None, None, None, None, 116.004451285001, None, 77.8650817740213, None, None, 106.815209489017, 101.207789065049, 118.96378372902, None]"
C[C@@H]1CCO[C@H](N2CC2)C1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 99.1388918920287, None, 96.3521244230377, None, None, 103.522669766018, None, None, None, None, None]"
NC(=O)C1=CC=CCCC1,"[None, None, 95.3870155810131, None, None, None, None, None, None, None, 109.512870680019, None, 102.647294711017, 105.152938148004, 105.186823634026, 76.9482911250174, None, 96.3728322200211, None, 79.1853607100052, None]"
CCCC#CC#C/C=C/O,"[91.382253142994, 73.0144372039976, 116.631332775988, None, 155.270826959989, None, 141.906767786987, None, None, 100.481133643029, None, None, 98.4147465060022, None, 83.4543044370351, None, 97.0549345030111, 107.971081067023, 75.5683988340057]"
O=C1CCC2(CCCC2)N1,"[None, None, None, None, None, None, None, None, None, None, None, 94.1370176530301, None, 96.3784798010068, None, None, None, None, None, None, None, None, None, 107.634108734018]"
CCC/C(C)=C(/C#N)CC,"[89.5543194260077, 72.1522398379629, 97.6121624949953, 98.9412265569927, None, None, None, 95.4930646019594, 77.0631252720128, 100.324883901995, None, None, 97.0524244670174, None, 83.1104295050115, None, 85.4886886149995, None, None, 84.5449150789924, None, 100.901564673001, None, None]"
CCc1cnc(=O)[nH]c1,"[78.114202846963, 106.064708724985, None, None, None, None, None, None, None, 100.110903333036, None, None, 85.7365546700158, None, 101.089817373026, 99.1464220000097, 110.194972963009]"
CO[C@@H]1CC(=O)O[C@@H](C)C1,"[86.0854496740266, None, None, None, None, None, None, None, None, None, 94.6540850690445, None, None, None, 92.8719595090495, None, None, 101.867301024024, None, None, 98.6952430290431, None]"
C=C(CC#N)C(=O)O,"[None, 94.9025786329878, None, None, 103.003719823009, None, 111.744292683985, 110.725845577024, None, 84.6409239559997, None, 111.844694124017]"
CCO/N=C(/C)C(C)=O,"[95.1931153000033, 65.9524509179925, 55.4222223890405, None, 101.26551989301, 92.5895804590134, None, None, None, None, None, 101.323878230041, None, None, None, None, 99.5593229220373, None, None]"
C/C=C(\C(C)=O)C(=O)OC,"[None, None, 93.5314714680252, None, None, None, None, None, 93.2672901789788, 84.9345981680073, None, None, 104.423772690026, 94.5430159760038, None, None, 98.6789277950129, None, None]"
O=Nc1ccccn1,"[None, 47.5808699250056, None, None, None, None, None, None, 113.855232960041, 110.700117708017, 112.726344269038, 107.172889619041]"
CC1=C(C)C(C)(C)CC1,"[104.684188925046, None, 105.147918076017, None, 73.6896368880407, None, None, None, None, 86.1902436770474, None, None, 85.8181308400238, None, None, None, None, None, None, None, None, 96.1575966330294, None, 84.6591217170251, None]"
CCOC(=O)C/C(C)=N/C,"[90.3167428610089, 94.3836286899782, 100.544512052011, None, 83.1606302249561, 82.373733938981, None, None, 74.6666684009995, 101.512758438992, None, None, 96.2021497719883, None, 87.4703620370257, None, 91.9915643820251, None, None, 86.2322867799056, None, None]"
CCCC/N=N/CC,"[None, 88.6751793169801, 77.2382002829988, None, None, 52.7251887069656, 78.5848345970232, 100.12094347701, None, None, 96.7587502550098, None, 97.9096017609934, None, 83.5371356250043, None, 82.8016950770063, None, 101.102367552994, None, None]"
O=C1OCCC12CC2,"[None, None, None, None, None, None, None, None, None, None, None, 94.366685947021, None, None, None, None, None]"
C=CCCCCC[C@H](C)O,"[None, 99.2769438720369, 74.4156648010268, 88.0520628800195, 86.5498063339957, 88.5835630029974, None, None, None, 109.532950968039, None, 105.551406363033, 83.9556841280176, None, 95.8250168630487, None, 97.1747887220295, None, 96.0728829180293, None, 97.6975037190296, None, None, 100.827518611046, None, None, 103.670761890037]"
C=CC1=CCCCCC1,"[None, 109.594446849991, None, None, None, None, None, None, None, 107.604615810985, None, 106.249823880017, 105.281577493001, 77.8556691390094, None, 96.1500665250128, None, 96.1494390160144, None, 96.0540576480055, None, 87.0022403229948, None]"
CN(C)C(=O)NCCO,"[85.6097978520504, None, 92.8110911359892, None, 93.8540110939956, None, 84.0479279509631, 98.963816881007, 91.7782113220287, None, None, None, None, None, 101.090444882024, 94.2612644350375, None, 90.6919932430246, None, 105.23765186304]"
O=C1OC[C@@H]2CNN=C12,"[None, None, None, None, None, None, None, None, None, None, 96.1864620469922, None, None, 88.2503557240182, None, 89.2066794399936]"
CC(=O)O[C@H](C)N(C)N=O,"[94.9967049829998, None, 100.244562750019, None, None, None, 71.5743040489952, 45.9869970650347, None, 97.2356570950542, None, None, None, 101.90369654604, None, None, 94.1313700720444, None, None]"
C#CCC(CC#C)C(=O)O,"[None, None, 72.6523645109843, None, None, None, None, None, 111.545372330988, None, None, None, 91.930068500002, None, None, None, None]"
C=CC/C=C/C=C/C,"[None, 80.025595261024, 86.8949362840161, None, 115.846946525971, None, 102.360523097992, 109.622057246028, None, 105.990035153995, 70.6487282740136, None, 107.815458835024, 107.710664832003, None, 106.948241397002, 81.4908287759986, None, None]"
CCCC[C@H](OC)C(=O)O,"[89.3754793610312, 88.4329608429853, 89.7934003550104, None, None, 85.7892654260254, None, None, 110.054410947007, 99.6603518710319, None, None, 97.0938400610199, None, 97.9867853680126, None, 97.964195044034, None, None, 96.3753422560147, None, None, None]"
CC1=C[C@H](O)C(C)(C)C1=O,"[109.295752565996, None, None, None, None, 77.9008497870023, None, None, None, None, 90.0770344230077, None, None, 111.89991491602, None, 102.969206828025, None, None, None, None, None, None]"
C=CCNC[C@@H]1CCCN1,"[None, 91.7367957280263, 67.9711473709609, 84.3673300320128, None, None, None, None, None, None, 109.547383675003, None, 107.378712571021, 76.2103405410257, None, 93.3921644700202, 89.3026883170009, None, None, 94.9835272939974, None, 96.1701468129978, None, 89.3227686050216, None, 90.5238208310211]"
C#CC#CC#CC,"[None, 159.906235942986, None, None, None, None, None, 86.6941334040237, None, None]"
CCC[C@H](CO)[C@H](C)O,"[88.2949088630128, 85.5840699829727, None, None, 95.2571212179844, None, None, None, 98.4724773339991, None, None, 95.9825216220078, None, 95.4359612830322, None, None, 90.61920219903, None, 103.713432502, None, 100.194989539002, None, None, 104.65218596602]"
O=C(O)CC[C@H](O)CO,"[None, 109.925144093048, 93.0991177670467, 85.1485787370378, None, None, None, 97.9968255120229, 109.86364821106, 88.719732456046, None, 93.4059696680567, None, None, 108.414729930045, 89.6653885190483, None, None]"
COCCC1CC1,"[84.5555827320368, 85.956182820032, None, 97.9641950439983, None, None, None, 95.2320208579764, None, None, 94.1564704320524, None, 97.1340006370255, None, 104.79965058104, None, None, None, None]"
NNC1CCC(O)CC1,"[66.5285041800362, 66.8077456850446, None, None, None, 97.6849535390256, None, None, None, 79.498487701035, None, 77.4615934870412, 89.0899627660386, None, None, None, None, 92.406347831048, 103.742297915999, None, None, None, None]"
OCC/C=C/CCO,"[96.9055873609958, 73.9017349300046, 101.790117417005, None, None, None, None, None, 93.5797896610102, None, 86.0314839000202, None, 106.104241792028, None, None, None, None, None, None]"
CNC(=O)CN(C)CCO,"[99.7406730230075, 98.9280488679903, None, 82.0323690430225, 77.2369452650377, 78.6915111270036, 80.4315935839977, None, 96.1525765610065, 92.3994452319227, None, None, 110.576498435008, 88.5797979490069, None, 91.1833327900325, None, None, 90.1548455390253, None, 92.7426926550548, None, 104.971588047034]"
O=C1CC[C@@H]2CCN[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, 90.0368738470378, None, 96.6991369000176, None, None, 96.5020990740157, None, 89.4520354590162, None, 92.7533603080279, None, 90.0117734870298, None]"
C=C(C(=O)O)c1ccoc1,"[None, None, None, None, 124.870525945982, None, None, None, None, None, 112.245672375003, None, 112.583272217007, 119.20788473001, 118.068328385998, 119.349701764009]"
CNC(=O)[C@H](N)C(N)=O,"[109.230491629982, 106.252333916011, None, None, None, None, 109.521028296998, None, 92.5123968519942, None, None, 118.599201000013, None, 100.10086318899, None, 124.161440775988, None]"
O=C/C=C/[C@H](O)CO,"[None, 96.7838506150178, None, None, None, None, 97.7006412640216, 89.8944293040407, 111.100468450041, 108.919874675018, None, 105.889633714035, 93.3513763850162, None, 104.664736146024]"
C=C(C)C[C@H](O)CC,"[None, 98.6575924889954, 99.0485305960072, None, None, None, 90.7359188730207, 110.494922265036, None, 88.3827601230407, None, None, 88.2403155800079, None, None, 105.304795326013, 98.6268445480374, None, 100.162986580011, None, None]"
CC(C)COC(=O)CCN,"[88.9424981510186, None, 86.9947102150138, 94.5448985029991, 100.439090540028, None, 93.3576514750003, 78.2503723000116, 86.7255088540158, None, None, None, 95.8526272590147, None, None, None, 96.6953718460271, None, 92.8525067300273, None, 90.9429968429972, None, 99.5499102870254, None]"
CCC1=C(CC)C1C(C)=O,"[None, None, None, None, None, None, 87.3059546789771, 83.7548812480252, None, None, None, None, None, None, None, None, None, None, None, None, 86.8089675510191, 94.1947484810271, None, None]"
CCCc1ncc(C=O)[nH]1,"[89.3560265819733, 76.9884517009874, 109.600094430977, None, None, None, 110.785458931945, None, None, None, 99.3240070469894, None, None, 96.8076959569932, None, 86.8522656720168, None, 115.11903608599, 91.4123735749893, 98.4398468660101]"
C=C[C@H](C)CCC(=C)C,"[None, None, None, None, 76.5002496989715, 96.1601066689874, None, 98.2428090400082, 109.436942090996, None, 105.664985491996, None, None, None, None, 97.0787798450222, None, 85.8432311999961, None, 110.414601113025, None, 88.1443067030006, None, None]"
Cc1[nH]cnc1C[C@H](C)N,"[112.206766816994, None, None, None, None, 108.871556481997, None, None, None, None, 87.4458891860161, None, None, 90.1887310250111, 114.829754437007, 89.0485471720362, None, None, 100.219462390011, None, None, 99.952771065007, None]"
C=CCOC1CCNCC1,"[None, 95.5175374530403, 71.2185064460375, 86.4374822229939, None, None, None, None, None, None, 109.799014784045, None, 106.453136796039, 78.9500448350286, None, 93.3890269250281, None, None, None, None, 94.9847823120299, None, None, None, None]"
CC(C)(C)n1[nH]nnc1=O,"[82.1497132259759, None, None, 65.670071867992, None, None, None, None, None, None, 100.994436005017, None, None, None, None, None, None, None, None, 73.4229455630006]"
CC1(C)CNC(=O)[C@@H]1O,"[88.4360983879773, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.3413362410059, None, 109.194723617001, None, 106.072866342]"
CC(C)[C@H](C)[C@@H]1CCCO1,"[85.5031213219987, None, None, None, None, None, None, None, None, None, None, None, None, 93.9682177320283, None, None, None, None, 99.5913258810279, None, None, None, 96.7443175480462, None, 96.2197200240153, None, 91.9470112430306, None]"
NNCCC1CCCCC1,"[66.0836002990181, 66.0013966200116, 80.2747163340014, 86.0465441160179, None, None, None, None, None, None, 79.8643254480388, None, 77.7954282750188, 89.7607698870215, None, 96.5723800820166, None, 95.1874677190176, None, None, None, None, 97.5029759290213, None, None, None, None, None]"
CCN1CC(N)CN1CC,"[None, None, None, None, 86.9250567160113, None, None, None, None, None, None, None, None, None, None, None, None, 91.9200283559917, 98.9117336339959, None, None, None, None, None, None, None, None]"
C=C1CC[C@@H]2CCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, 109.646530097002, None, 83.0614838029924, None, 96.0339773600205, None, None, 94.7814693960082, None, 95.8883952719957, None, 95.5576980290102, None, None]"
CC[C@@H]1OC=N[C@H]1C(N)=O,"[91.1814502630372, None, None, None, None, None, None, 106.909335839029, None, None, 100.620440641033, None, None, 98.7730541449893, None, None, 111.778178170042, None, 118.432283606042, None]"
COCO/C(C)=C\C(C)=O,"[87.8631826710327, 89.8617988360518, None, 95.6254690009818, 98.5164029640309, None, 100.579025047031, 86.4757602720399, None, 98.0758916460373, None, None, 96.2736857980574, None, 91.2529862890707, None, None, 110.833777125037, 94.9207763940488, None, None]"
CN(C)c1nnno1,"[None, None, 116.211529255014, None, None, None, None, None, None, None, None, None, None, None]"
CCc1cc(N)nc(N)c1,"[80.4152783500032, 100.554552195986, None, None, 106.984009410018, None, None, None, None, None, 100.164241598008, None, None, 88.134266559026, None, 113.62744719301, 95.6901024279613, None, None, None, None]"
c1cnn(-c2ccn[nH]2)c1,"[None, None, None, 118.629948941007, None, None, None, None, None, None, None, 119.638983413028, None, 119.574977495047, 115.562684949047, 105.157330711029, 118.856479690042]"
COC(=O)[C@@H]1C[C@@H]1C,"[91.2435736539874, 98.5007152389991, None, None, None, None, None, None, 98.1367600190263, None, None, None, 105.724598847024, None, None, 97.4741105150229, None, None]"
CC[C@H](C#CCO)CO,"[91.0132778509981, None, None, None, 120.750929361003, 82.3009428949864, None, 98.248456620994, 100.367554513994, None, None, 98.2208462249924, None, None, 82.4452699650144, None, 103.986398917025, 94.3070725919932, None, 103.732885281023]"
CCC(=O)NCCC(C)C,"[86.6828382420165, 87.5469181349751, None, 98.823882373968, 96.4688410969927, 82.2896477329793, 86.719233763996, 87.0493034980187, None, 99.8266417560045, None, None, 91.9990944900061, None, 106.267394132009, 91.1061491830133, None, 97.2996630129996, None, 94.2669120159875, None, None, None, None, None, None]"
CCN(N=O)C(=O)NC,"[83.0294808439662, 78.6526055689948, 48.2880725680036, None, 77.1785869280067, None, None, 102.813584596025, None, None, None, 94.9358366099752, None, 112.209904362022, 93.3683191280091, None, None]"
CCCC[C@@H]1COCO1,"[89.3334362579946, 87.8456124190057, 89.2706853580104, None, None, None, None, None, None, 99.8191116480235, None, None, 96.9350802840283, None, 97.546274050019, None, 98.7648965280456, None, None, 94.1545879050214, None, 92.442115844029, None]"
C=CCN(CC#N)CC=C,"[None, 93.6299903809905, 70.7641899300074, 74.8762564069697, None, None, None, None, None, 109.887493553, None, 106.788226602013, 79.6980355630306, None, 81.9489103460191, None, None, None, None, None, None]"
CCc1cc(=O)o[nH]1,"[80.715227651995, 108.509483788912, None, None, None, None, None, None, 100.113413368994, None, None, 87.6479470840054, None, 120.766617085999, 79.153985260013]"
CC1=C[C@H](C)N=NC=C1,"[100.643030965012, None, None, None, None, None, None, None, None, 90.5144081960092, None, None, 109.196606143997, None, None, None, None, 108.067089943995, 106.26676662301]"
C1CC(=NN=C2CCC2)C1,"[None, None, None, 54.2964712430291, None, None, None, None, None, None, None, 99.2355282780344, None, 86.6326375220362, None, None, None, None, None, None, None, None, None]"
CCCC[C@@H]1CCCCN1,"[89.412502392009, 86.2981752249533, 88.6017607639871, None, None, None, None, None, None, None, 100.348101735008, None, None, 97.328528426998, None, 96.0459000309904, None, 97.4690904429999, None, None, 98.7510913300091, None, 97.5142710909928, None, 98.6168044039914, None, 90.5846892040101, None, 93.8527560759988]"
CO/N=C/c1ccccn1,"[63.6576505050078, 54.8643668880221, None, 110.996929465017, None, None, None, None, None, None, None, None, None, 106.199623160037, 112.977975378009, 110.528180241988, 112.548131713024, 106.308809726047]"
CC(=O)C1=CCC(C)(C)C1,"[None, None, 100.252092857965, None, None, None, 84.7281477069935, None, None, None, 95.2684163799915, None, None, 111.226597759008, 79.7639240080069, None, None, None, None, None, None, None, None, None]"
C1CC1NC1CC1,"[None, None, 88.4806515269719, None, None, None, None, None, None, None, None, None, 98.25849676504, 88.2164702380325, None, None, None, None, None]"
CCCNC1CC1,"[89.2587626870405, 80.8225316910094, 79.2794870599815, 93.1988916980088, None, None, None, 100.119688458978, None, None, 97.1452957990326, None, 90.6562252299722, None, 90.6612453020309, 97.8242605370306, None, None, None, None]"
C=C(C(C)=O)[C@H](O)CC,"[None, 94.0215559969649, 85.0651200400345, None, None, None, None, 89.6898613699865, 107.556297618036, None, 95.3951731980282, None, None, None, 106.834662268003, 96.9620631710315, None, 98.8031745770202, None, None]"
C=c1occ(C)c1=C,"[None, None, None, None, 111.912465095988, None, None, None, 113.309300129993, None, 115.757840248018, 88.3720924699962, None, None, 111.072858054004, None]"
C[C@]12CCCN(CC1)O2,"[None, None, None, None, None, None, None, None, None, None, 101.507738367005, None, None, 98.6280995660342, None, 96.6533287430263, None, 98.1863332300081, None, 95.0776536440095, None, 98.4963226760102, None]"
C1C[C@@H]2CCN(C1)O2,"[None, None, None, None, None, None, None, None, None, 96.6426610900175, None, 98.5383657790468, None, None, 98.4950676580134, None, 95.22888331302, None, 98.1430351090461, None]"
OCCC1CCC(O)CC1,"[93.7755724689796, 85.0174293559766, 86.613184743014, None, None, None, 96.7907532140003, None, None, None, 102.97485440901, 92.5983655849912, None, 97.0825448990127, None, 93.8383233689995, None, None, None, None, 92.4358407540092, 103.15871454601, None, None, None, None]"
CCCC[C@@H]1OC[C@H](C)O1,"[89.325906149978, 87.1421748299626, 90.4353420619948, None, None, None, None, None, None, None, None, None, None, 97.1340006370255, None, 96.2724307800249, None, 99.3095743400258, None, None, 93.8094579550011, None, None, 102.077516538993, None, None]"
C#Cc1cc(C)ccc1C,"[None, 139.377279007988, None, None, 103.128594113979, None, None, None, 105.167370854968, None, 128.247151875017, 112.048007040003, 89.901959411986, None, None, 110.953003834985, 110.947356253999, 89.3579091090042, None, None]"
C[C@]1(O)C=CC(=O)CO1,"[None, None, None, None, None, None, None, None, None, 101.921266798031, None, None, 104.829143504037, 109.115657483023, 111.523409516008, 82.5368862790328, None]"
C=C(C)/C(C)=C/CCC,"[None, None, 105.117170135023, None, None, 95.768541053013, 69.0153223469998, 89.4206600090241, 110.33176992502, None, 88.4430009870312, None, None, 87.2626565580151, None, None, 106.304417163022, 79.0742916170359, None, 96.9714758060434, None, 99.422525960026, None, None]"
C=CCNc1nn[nH]n1,"[None, None, 68.0244856359332, 114.056035839998, None, None, None, None, None, 109.836037815023, None, 107.625951117038, 76.9169156750253, None, 94.2179663140398, 92.2193501490207]"
CC1(C)CC(CO)C1,"[88.5979957100323, None, None, None, 86.5159208480099, None, None, None, 100.723352117023, None, None, None, None, None, None, None, 96.9463754460355, 93.5220588330133, None, 103.77241834803, None, None]"
COCCOC(=O)[C@H](C)O,"[88.4618262568767, 86.0465441159108, 86.2304042528747, None, 102.083164119872, None, None, None, None, 95.64994185192, None, None, 93.4342075728784, None, 99.1483045269336, None, None, 101.569234248885, None, None, 108.608630210876]"
CCCc1n[nH]c(=O)n1N,"[90.1084098729998, 77.4691235949865, 112.75960224599, None, None, None, None, None, 62.1371961979942, None, 100.546394579042, None, None, 98.2904997240305, None, 87.2450863060238, None, 94.9747421680196, 84.7632882110118, None]"
NO[C@H](CCO)C(=O)O,"[56.9075361920001, None, None, 87.9729967459694, 95.824389353979, None, None, 112.511108682011, 84.9640910910042, None, None, 99.9929316410127, None, 89.8636813629757, None, 107.259485861001, None]"
N=C1O[C@@H]2CCCC[C@H]2O1,"[None, None, None, None, None, None, None, None, None, None, None, 102.974226900012, None, 100.044387379025, None, 97.2852303060004, None, None, None, None, None, None]"
N[C@@H]1CCC(=O)N1,"[None, None, None, None, None, None, None, 100.921644961022, None, None, 96.6414060720207, None, 95.6537069060175, None, 109.79085716703]"
CC(=O)N[C@@H]1CCC(=O)N1,"[89.596990038007, None, 98.7529738570043, None, None, None, None, None, None, None, 97.3322934810242, None, None, 107.765258115008, None, 96.0571951929976, None, 94.1520778690278, None, None]"
C=NOc1ccccc1,"[None, 36.1294581840251, 78.6883735820472, None, None, None, None, None, None, 107.776553277051, None, 113.132970101046, 110.784831423017, 112.031691806044, None, None]"
CCNCCCC(=O)O,"[86.0716444760258, 84.0811859279861, 83.9010908449415, 82.0449192230621, 86.4035967370438, 96.1142985120318, None, 111.817711237014, 100.747197458999, None, None, 93.1687712660492, None, 93.3607890200281, 92.9315728640417, None, 96.5315919970483, None, 93.3243934980487, None, 112.590802325024]"
COC/C=C(C)/C=C/C=O,"[85.0255869728846, 63.3075004830001, 97.2726801259964, None, None, 114.307039440006, None, 98.7749366719845, None, 95.7679135440145, None, None, None, None, 109.20162621602, 89.9810255460361, None, None, 108.207651960032, 111.08038816202, 89.4112473740122]"
C(=C1CCCCC1)[C@@H]1CO1,"[None, None, None, None, None, None, None, None, None, None, None, 108.282953040021, 84.1960200750172, None, 97.9008166350156, None, None, None, None, None, None, None, None, 102.297144689009, None]"
CCn1cccc(C)c1=O,"[84.8461193990524, 83.1976532560053, None, None, None, None, 107.885112334026, None, None, None, 101.633240167045, None, None, None, None, 111.248560574059, 114.662209534002, 109.886866044037, 86.8139876230421, None, None]"
O=C1C[C@@H]2CC[C@H](C1)O2,"[None, None, None, None, None, None, None, None, None, None, 92.0907108040245, None, None, 97.371199039033, None, 97.3548838050028, None, None, 92.1195762180229, None]"
CCN1CCCNC1,"[80.596628451116, None, None, None, None, None, None, None, 100.643658474118, None, None, 89.8291683681341, None, 89.8448560931302, None, 98.362663259098, None, 93.7818475591065, None, 95.8557648041138, 88.6394113041061, None]"
CCc1nncnn1,"[81.5134190999772, 105.543248745982, None, None, None, None, None, None, 101.249204659015, None, None, 87.3774907050105, None, 111.441205837001]"
CCCCOC1=NCCO1,"[89.1978943140158, 88.5867005479895, 89.2374273809873, 72.5369028549905, 113.278552188999, None, None, None, None, None, 100.289115889014, None, None, 97.0342267060277, None, 98.1342499830326, None, 96.6319934370088, None, 88.2641609220191, None, None, None]"
CCOC1=NCCCO1,"[90.2590120329763, 76.3314497780053, 106.408583657009, None, None, None, None, None, None, 101.397924292032, None, None, 96.3245140270361, None, 87.5557032609886, None, 99.0541781770286, None, 95.1768000660088, None]"
CCOC=C=CCOCC,"[88.0746532039981, 63.1838812099912, 73.943150524007, None, None, None, None, 85.3111035679842, 87.58958874701, 101.487030570021, None, None, 94.0454013390474, None, None, 84.7231276350419, 80.639299063044, None, 93.7780825050446, None, 101.30630797805, None, None]"
COc1cocc1C,"[61.4776842391256, None, None, None, None, None, 111.829006398985, None, 97.1860838840367, None, None, 118.309291842032, 117.448977003028, 90.5426461010449, None, None]"
CN1CCCN=C1NN,"[79.1426900979702, None, None, None, None, None, 82.7006661280116, 64.7444960930104, None, 89.9013319030233, None, None, 89.4225425360193, None, 97.7414293490257, None, 85.5664997310171, None, 74.5650119430064, 83.4649720900081, None]"
CCCNC(=O)C(=O)O,"[None, 84.9496583839693, 105.863905844993, None, None, 91.8095867719852, None, 116.228471997971, None, None, None, 97.7451944029805, None, 90.5457836460013, None, 114.95713876397, None]"
Cc1cc2c(c(=O)[nH]1)CC2,"[104.751959896982, None, None, None, None, None, None, None, None, None, None, 87.8550250540176, None, None, 115.093308217019, None, 91.1550948850325, None, 92.9949512730243, None]"
CC(C)C[C@H](N)C=O,"[88.0301000650036, None, 87.1283696319974, None, None, None, None, None, None, None, 95.6009961500079, None, None, None, 98.8100771760028, None, None, 101.423652161003, None, 88.2246278550119]"
CCC(CC)CCC#N,"[None, 84.8913000469383, None, None, 86.9087414820525, 81.6502160620242, None, None, None, None, None, None, None, 94.6578501230349, None, None, None, None, None, 96.7418075120169, None, 90.5526862450196, None]"
CCc1cccc(CN)n1,"[79.9490391630032, None, None, None, None, None, 91.3628003640074, 77.8776319539896, None, None, 100.404577545008, None, None, None, None, None, 110.07511874399, 112.125190647022, 74.891316623003, None, 100.445365630012, None]"
CC(C)(N)CCCN,"[81.772580316965, None, 86.4506599119963, 79.746981265014, 88.4260582440027, 80.0400279679875, 86.6389126120204, None, None, None, None, None, None, 100.635500856995, None, 96.1494390160144, None, 95.1993903900231, None, 90.6668928830166, None, 99.4131133250141, None]"
COC(OC)/C(C)=C/C#N,"[None, None, None, None, 95.4685917510212, 104.390514713003, None, None, None, None, None, None, None, None, None, None, 84.3961954460112, None, None, 107.113276264013]"
COc1c(C)ncnc1C,"[63.763072017027, None, None, 96.2598806000209, None, None, None, None, None, None, 95.6574719600437, None, None, 91.3659379090352, None, None, 107.184184781048, None, None, None]"
CNC/C=C/CN,"[83.4197914420152, 69.2462456589875, 92.3781099260122, None, 92.8851371980162, 72.9253309260085, 91.4663393490314, None, None, 93.2516024540184, 77.0926181950454, None, 107.873817172019, 108.069599980024, 76.8842852070363, None, 100.358769388052, None]"
C[C@H](O)[C@@H]1CNCCN1,"[None, None, None, None, None, None, None, None, None, 100.068232721001, None, None, None, None, None, 91.6269816530181, None, 93.9274296469886, 90.5338609749958, None, 92.7765781410049, None, 93.2917630299883]"
CO[C@@H]1C[C@H](C)C(=O)O1,"[None, None, None, None, None, None, None, None, None, 97.1402757270096, None, None, None, 98.7034006460225, None, None, 101.193983867012, None, None]"
C[C@@H]1OCN(C)C1=O,"[None, None, None, None, 93.8640512379702, None, None, None, 101.997195387017, None, None, None, 89.9032144300185, None, 92.6278585080237, None, None]"
CC(C)(C)c1oncc1N,"[71.5222208019841, None, None, 105.287852582985, None, None, None, None, 106.46443195801, None, 99.0711209200215, None, None, None, None, None, None, None, None, None, 85.4347228410288, None]"
CCCC1=C[C@H](C)CC1,"[89.6917438969817, 74.3372261759751, 103.781203473972, None, None, None, None, None, None, 100.069487738998, None, None, 97.7659021999995, None, 84.9063602630073, None, 112.763367300016, None, 100.673151397007, None, None, 95.7095552069835, None, 85.3763645039977, None]"
C#C[C@H](O)[C@H](C)CCC,"[None, None, None, None, None, None, 86.8070850239525, 88.6494514479737, 131.344536299009, None, 105.172390926991, None, 99.2926315969973, None, None, 97.1547084340089, None, 96.5177867990118, None, 99.4444887750062, None, None]"
C=CCCC/C=N/N(C)C,"[None, 99.5524203229834, 74.7840125839529, 71.9445343589879, 91.5428954470164, None, 58.3238240049913, 71.2166239189709, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)N1C=C(N)OC1,"[83.91803358797, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.8225068270194, 70.6455907290215, None, 88.3388344930089, None]"
CCOC(C=O)=C(C)C,"[87.9071083009574, 60.5031627618751, None, 92.401955267952, None, None, 98.9732295159833, None, 101.495188187001, None, None, 93.598614931034, None, None, 79.2029309620322, None, None, None, None, None]"
CO/N=C(\C)C(N)=O,"[None, 55.2622075940164, None, None, 96.5767726450412, 105.270909840028, None, 97.145923308031, None, None, 88.0181773940337, None, None, 118.864009798023, None]"
CCC/C=C/[C@H](C)CC,"[89.5681246239728, 73.9626033029579, 99.5461452329993, None, None, None, None, 90.0098909599989, 99.2593736200099, None, None, 97.0285791250063, None, 84.1113063600171, None, 105.983760064011, 106.503337515984, None, 100.504978985004, None, None, 97.2682875630075, None, 99.8021689049949, None, None]"
CN1CC[C@H](NN)C1,"[None, None, None, None, None, 67.3988591630146, None, None, None, None, None, 90.0582091530196, None, 98.6406497460382, None, None, 78.0997701400351, 80.4378686740175, None, 89.4689782020091, None]"
CCCCC(=O)CCOC,"[89.4419953150416, 87.7778414469985, 83.2516190300118, 84.9176554249788, None, 85.3180061670024, 81.1155783940186, 85.9944608690067, 86.5818092929862, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCOc1nccnc1N,"[89.7231193470452, 65.4567188079957, 104.896286967046, None, None, None, None, None, 109.514125698015, None, 101.450007539044, None, None, 95.7672860350161, None, 109.38109379003, 108.498816136046, 96.6539562520604, None]"
C=CCN1C(=O)CNC1=O,"[None, 94.3271528800138, 95.7974064670114, None, None, None, None, None, None, None, 110.083903870004, None, None, None, None, None, None, None]"
Cc1[nH]c(O)c(C)c1C,"[110.494922265036, None, None, 116.266750046945, None, 109.551776237992, None, 108.81759070799, None, 83.7818641350285, None, None, 74.2387072630099, None, None, None, None, None, None, None]"
CN(C)CCOCN(C)C,"[78.7322992119719, None, 79.227403813006, None, None, 81.177074276006, 81.123736010998, 81.8867869549976, None, 91.6815749359873, None, None, None, None, None, 88.9851687630179, None, 92.6491938139699, None, 94.5191706340284, None, 92.4659611860044, None, None, None, None, None]"
CC(C)[C@@H]1CNC(=O)C1,"[88.7856209009866, None, None, None, None, None, None, None, None, None, None, None, 95.9542837170077, None, None, None, None, 92.1314988890285, None, 108.32562365202, 94.6911081000223, None]"
COC(=O)NC1CC(C)C1,"[None, 100.240170187031, None, 103.490039298029, 100.170516688028, None, None, 90.8074548990184, None, None, 97.9447422650474, None, None, 106.786971584017, 93.6933687900445, None, None, 97.1697686500422, 99.4645690629912, None, None, None, None]"
C=COC#CCCC,"[None, 63.595527114022, 91.0214354679775, None, 116.697848729998, None, None, 113.328125400017, None, 110.888370408006, 88.0401402090139, None, 98.4373368300165, None, 100.352494297997, None, None]"
CCOc1cc(N)ccn1,"[89.176559008034, 80.1724323669743, 104.845458737996, None, None, 108.271657878049, None, None, None, None, 101.300032887923, None, None, 95.4641991880323, None, 114.722450398028, 98.6607300340232, None, 114.013365228035, 106.114281936038]"
CC(=O)CC1CC(C)C1,"[85.3343214009969, None, 83.7774715720039, 84.0598506220043, None, None, 90.1140574539856, None, None, 95.0230603610403, None, None, 89.5461618090283, None, 97.1967515370097, None, None, 96.5736351000135, 100.092078063012, None, None, None, None]"
COCn1c(C)cnc1C,"[86.5146658300487, 81.9219274590159, None, None, 111.326371690041, None, None, None, 108.84018103204, None, 97.6360078370421, None, None, None, None, 87.2337911440166, None, None, 115.47044112603, 89.2386823989485, None, None]"
CC(=O)CC(=O)NO,"[87.5607233330472, None, None, 84.6986547839966, None, 82.6724282229759, 75.9637295040063, None, None, None, None, None, None, 78.3281834160291]"
CC(C)C(=CC=O)C(C)C,"[71.0283712189825, None, None, None, 95.8162317370352, None, None, None, None, None, None, None, 83.1160770860329, None, None, None, None, 86.2335417980094, None, None, None, None, None, None, None]"
CNCCNC=O,"[81.5516971490589, 84.4212958060192, 75.8005771640259, None, 101.635122694004, None, 91.9557963689727, None, None, 91.9777591840243, 90.2533644520262, None, 89.6540933570411, None, 106.637624442037, 93.8703263280257]"
CCOC(=O)C(OC)OC,"[91.7656611420961, None, 99.5386151250896, None, 85.3192611851062, 76.1607673301152, None, None, None, 101.523426092001, None, None, 98.7636415101201, None, None, None, None, None, None, None, None]"
CCN1CC(OC)=CC1=O,"[82.3511436150024, 93.0840575509777, None, None, 108.801275474032, 66.9746630790156, None, None, None, None, 100.34935675304, None, None, None, None, 78.6155825380169, None, 98.5841739360381, None, None, 118.192575168041]"
CN(C)CCCNCC#N,"[77.3888024429753, None, 76.927583327927, 78.7366917749965, 81.7656777179467, 85.0607274769743, 74.9584600859761, None, None, 91.6884775349699, None, None, None, None, None, 90.7277612559343, None, 97.054306993977, None, 91.9212833739885, None, 95.2044104620105, 79.3836535539682, None]"
CCOCCOC(=O)O,"[87.8016867890096, 87.6341418859689, 86.498978105017, 86.7688069750135, 93.9770028579704, 103.27354869297, None, 113.969439598003, 101.383491584997, None, None, 93.9123694310266, None, 93.4768781850204, None, 99.242430877017, None, 112.32160096399]"
CCC[C@@H]1CCO[C@@H]1O,"[89.2079344579905, 87.7910191359652, None, None, None, None, None, None, None, 99.5536753410159, None, None, 97.0241865620174, None, 97.7853549790218, None, None, 97.3209983190171, None, 93.5923398410142, None, None, 104.730624591001]"
CN1C(=O)CC=NC1=O,"[105.80680252603, None, None, None, None, None, None, None, None, 95.7679135440145, None, None, 84.8705922500262, None, 100.44850317504]"
C[C@H](O)CCCN(C)N=O,"[None, None, None, 88.3024389709938, 78.1129478289662, 69.8618319880028, 68.9117833619759, 43.6827840169668, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=Cn1cnc(CC)c1,"[None, 94.4081015410234, None, None, None, None, 79.2713294430021, None, None, 112.100717796012, None, 108.72722941204, 115.140371392043, None, None, 100.739039842019, None, None, 118.624301360021]"
C[C@@H]1C=C(CO)C(=O)C1,"[None, None, None, 104.620183006994, None, None, None, None, None, 101.15256827301, None, None, None, 110.459781761018, 75.7541414980004, None, None, 91.6087838919928, None]"
O=NNc1ncccn1,"[None, 43.8873519509854, 83.1035269059576, None, None, None, None, None, None, 84.7764659000142, 105.955522159011, None, None]"
C=CCNC(=O)CO,"[None, 92.7357900559653, None, 101.565469195002, None, 86.0026184859861, 92.8236413159931, 109.476475158003, None, 107.588928086025, 78.1769537470186, None, None, 82.4013443350183, None, 102.469082155003]"
C[C@H](N)C(=O)OCC(N)=O,"[None, None, None, None, 97.9221519409618, None, 85.1561088450188, 104.015264330987, None, 102.187958123035, None, None, None, 100.317981303048, None, 90.7258787290104, None, 112.981740432035, None]"
O=C(CO)CCCCO,"[None, 83.8684603770238, 89.4495254230226, 89.0924728020323, 83.1750629320267, 89.871211471028, 87.2701866660674, 95.6060162220309, 76.6464592960661, None, 105.415864419054, 86.835950438058, None, 95.4955746380601, None, 96.8346788440321, None, 91.1356421060459, None, 104.158963892053]"
CO[C@H](CN)c1ccco1,"[84.3585449059993, None, None, 89.6082852000498, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C1CN1CCCC,"[None, None, None, 70.994485732961, 85.0450397520138, 88.147444247957, 89.2600177050016, None, 108.788097784994, None, 100.168634160997, None, 93.7448245280216, None, 97.9403497020228, None, 97.0743872819976, None, 100.071997774991, None, None]"
C[C@](O)(C(N)=O)C1CC1,"[None, None, None, 101.490168115013, None, None, None, None, None, 101.997822896016, None, None, 103.595460810013, 113.574108928038, None, 106.186445471035, None, None, None, None]"
CC[C@H](O)c1cc[nH]c1,"[91.4744969660108, None, None, None, None, None, None, None, None, 100.079527883008, None, None, 98.6757902500208, None, None, 104.370434425018, 117.627189559006, 117.957259292993, 95.5338526869991, 117.83364002002]"
CC(=O)CCC(=O)OO,"[87.5368779910005, None, 85.3631868149953, 81.5134191000129, None, None, 84.3629374689882, 52.5287783899977, 95.1686424489938, None, None, 93.6375204890071, None, 93.8916616340075, None, None]"
CCC[C@H](C#N)C(=O)O,"[90.4315770080043, None, None, None, None, None, None, 111.829633907983, 99.8442120079958, None, None, 97.9491348280006, None, 99.212310444986, None, None, None]"
C[C@@H]1CC(C(=O)O)=CO1,"[None, None, None, 117.479097434988, None, None, None, None, None, 101.955779793015, None, None, None, 86.096117326964, None, 112.068714836986, 114.425638641028]"
O=C(O)CNCCCO,"[None, 111.623183447005, 84.1546044810505, 75.8225399789704, 82.5030007930113, 83.8226522200325, 86.3446108910144, 94.3309179340043, None, 76.1130766460216, None, 92.8104636270621, 89.5430242640362, None, 97.7878650150154, None, 92.2613932520216, None, 105.430297126017]"
COc1cc(C)ccn1,"[78.1876213999917, 105.050026671979, None, None, 103.276686237997, None, None, None, None, 97.2946429410123, None, None, 113.797502132009, 91.3119721349931, None, None, 113.36703095799, 106.468824520999]"
CCON(C)C,"[87.422043844005, 54.3975001919881, 53.8980030280008, 66.729307059993, None, 101.262382348018, None, None, 93.7241167310025, None, 94.7180909870255, None, None, None, None, None]"
CCCCN(C)CC(C)C,"[89.7833602109644, 87.0957391639728, 79.876248118973, 77.9454029259612, 77.9021048049991, 78.9186693850008, 78.8621935750007, 87.518680229975, None, 99.8881376379919, None, None, 97.6291052380239, None, 96.9808884410197, None, 90.6279873250078, None, 90.9768823290187, None, None, 91.8384521860193, None, 93.9807679119966, None, None, None, None, None, None]"
OCCc1cccnn1,"[98.4229041229459, 80.4146508410405, 103.868427225001, None, None, None, None, None, None, None, 96.1230836380096, None, 91.6972626610191, None, 110.974966650037, 111.008852136023, 109.965304669018]"
CC(C)=CCOC(=O)NO,"[97.855635986987, None, None, None, None, 100.281585780997, None, 82.3448685249825, 70.8244307939623, 87.8845179769788, None, None, None, None, None, None, None, None, None, None]"
CC(CO)=C1CC1,"[None, None, 82.6925085109966, None, None, None, None, 88.1279914690418, None, None, 81.4180377320397, None, None, 96.4669585700331, None, None, None]"
C1CCC(C[C@@H]2CO2)C1,"[None, None, None, 82.4295822400183, None, None, None, None, None, None, None, None, None, None, None, None, 92.8744695450075, 95.8143492100043, None, None, 102.633489513016, None, None, None]"
CNC(=O)NCC(C)(C)C,"[90.8633032000201, 95.1868402100192, None, 95.1159316930555, None, None, 87.6805775520657, None, None, 92.9736159670425, None, None, 100.161104053052, 100.558944759046, None, None, 99.7871086890329, None, None, None, None, None, None, None, None]"
NCCC(CO)CO,"[88.8232714410342, 82.7063137090331, 90.8953061590106, 84.5750355110234, None, None, None, 101.483893025029, None, 91.359662819051, None, 94.5969817500459, None, 92.254490653039, None, None, None, None, None, None]"
CCCCC(=O)C[C@H](C)O,"[89.2964132270168, 90.1046448190094, 82.8700935580119, 86.7506092140237, None, 87.475382109013, None, None, None, 99.5731281200381, None, None, 97.056817030042, None, 100.265898056037, None, 89.5511818810156, None, 94.0378712309238, None, None, 101.483893025029, None, None, 108.094700339925]"
CNCCc1cccn1C,"[81.4983588840153, 82.3781265020056, 66.3973547990107, None, None, None, None, None, 77.3994700960197, None, 91.603136311007, None, None, 91.7982916100137, 89.0454096270084, None, 84.3629374689882, None, 115.372549721992, 117.384343576013, 117.622796996017, 92.1503241590166, None, None]"
CN1CCC/C1=C\C=O,"[75.6556225849638, None, None, None, None, None, 105.071361978032, None, None, 90.3600409820066, None, None, None, None, 96.8447189880068, None, 89.5750272229911, None, 110.841934742016, 86.0917247640108]"
CCc1nc(C#N)c(C)[nH]1,"[None, None, None, None, None, None, None, 114.714292781013, None, None, 99.6120336780112, None, None, None, None, 87.7452109790452, None, None, 93.4172648300282]"
CC(C)=CCCCN,"[97.8976790899879, None, None, 98.9644443900768, 73.10668102705, 81.6721788770758, 86.7895147720682, 87.1220945420846, None, None, None, None, None, 106.195230597084, None, None, 97.7200940430795, None, 90.4441271880797, None, 98.202648464074, None]"
c1nnc2n1CCC2,"[None, None, None, None, None, None, None, None, None, 117.494157651021, None, None, 96.5033540920482, None, None, None]"
CCCC[C@H](N)C(C)C,"[89.0673724419887, 86.1425529929538, 86.963334764986, None, None, None, 87.772193865977, None, 100.10713827901, None, None, 96.2398003120003, None, 96.5811652079945, None, 96.4807637679983, None, None, 98.7316385509868, None, 94.9722321319903, None, None, None, None, None, None]"
OOc1ccc(O)cc1,"[20.2465778849971, 83.5270954810296, None, None, None, 112.279557861025, None, None, None, 82.6962735650227, 113.171875659019, 111.754332828031, None, None, None]"
CCCC(N)(N)C(=O)O,"[None, None, None, 69.222400317012, None, 86.3508859809985, None, 109.962167124026, 100.422775306033, None, None, 96.7311398590082, None, 98.6375122010105, None, None, None, None, None, None]"
CC[C@H](C)[C@H](C)NC,"[87.7966667170223, None, None, None, None, None, 81.6690413320124, 99.0842986090239, None, None, 95.7145752790422, None, None, 99.0579432310191, None, None, None, 99.1916026480383, None, None, 92.789755830043, 90.3744736890415, None, None]"
C#CCCCC(=O)NC,"[None, 126.715402405996, 80.5388976229764, 88.4536686399686, 89.8398360210002, None, 99.7475756219901, 99.1985052470209, 131.550359250988, 90.3669435809892, None, 98.8351775360108, None, 93.9337047370084, None, 108.566587108018, 92.5080042890053, None, None]"
Cc1nccc(N)c1C,"[97.9817652959896, None, None, None, None, 106.987146955046, None, 103.658211709997, None, 92.1089085650498, None, None, 105.563956543037, 112.867533794038, 96.0873156250285, None, 89.0177992310068, None, None]"
CC1(N)CNC1,"[86.399831682982, 89.7752025940207, None, None, None, None, None, None, None, 98.6864579029939, None, None, None, 93.7893776670161, None, None]"
CC(C)[C@@H]1O[C@@H]1CO,"[86.2561321219881, None, None, None, None, None, 92.3555196019979, None, None, None, None, 93.4103622310099, None, None, None, None, None, 89.2989232630104, None, 103.90356772902]"
COC1(C=O)CCC1,"[81.9903259399146, 77.7734654600029, 80.5552128569709, None, None, None, None, None, 94.8799883090091, None, None, 90.7585091969993, None, None, 99.6540767810121, None, None, None]"
C[C@@H]1CCC(C)(C)OO1,"[None, None, None, None, 87.6768124979682, None, None, None, None, 101.581784428996, None, None, None, 98.1649979240264, None, 98.3896461460299, None, None, None, None, None, None, None]"
CC(C)[C@@H]1C=CNN=C1,"[None, None, None, None, None, None, None, None, None, None, None, None, 95.1981353719906, None, None, None, None, 111.553529948003, 109.892513624987, 89.1420460130141, 104.480876008989]"
C[C@@H]1CN(N)C1=O,"[None, None, None, 79.6164593930225, None, None, None, 99.9941866590095, None, None, None, 97.4684629340014, None, 81.0873404889472, None]"
COC(C)(CN)OC,"[None, 89.2757054299977, 88.5685027869997, 79.7852593140244, 88.0119023040139, None, None, None, None, None, 100.152946436037, None, None, 89.5003536520012, None, 102.705653048012, None, None, None, None]"
CC(C)[C@H](O)C(N)=O,"[88.1374041040181, None, None, None, None, 103.496941897012, None, None, None, None, 95.7936414130209, None, None, None, None, 102.82989983002, 114.279429044005, None]"
CC(=O)C(C)=C=O,"[None, None, None, None, None, None, 95.88274769101, None, None, 93.0495445559935, None, None]"
N#CC12CCN(CC1)C2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 104.578767413027, None]"
COC(CNC=O)OC,"[None, 89.0341144650726, 81.7361847950569, None, 100.750335004062, None, None, None, None, None, None, 94.6189445650975, 90.604141983068, None, 113.293612405068, 93.682073628073, None, None, None]"
CCC[C@H](NC)C(=O)OC,"[89.1815790800213, 88.7416952709905, None, None, 84.9446383119463, None, None, 100.382614729992, None, 100.503723967007, None, None, 97.0474043950658, None, 98.6538274350406, None, None, 97.2438147120336, 91.5184225960426, None, None, 98.2810870889829, None, None]"
CC1(C)C=NC(C)(C)O1,"[69.0297550539991, None, None, None, None, 70.6386881300032, None, None, None, None, None, None, None, None, None, 106.549145673011, None, None, None, None, None, None]"
CCc1nc(C)oc1CO,"[79.4507970169771, 109.211038850996, None, None, 112.56570196498, None, None, 108.333153760001, 79.5047627910192, None, 100.810575868053, None, None, 87.2149658740285, None, 89.6980189870372, None, None, 80.8156290920268, None, 104.121940861003]"
C[C@H](O)[C@@H](C)C(=O)N(C)C,"[None, None, None, None, None, None, 94.1727856659755, 90.7152110760016, None, 100.398929964022, None, None, None, 107.154691858016, None, 99.017155146015, None, None, 91.3684479450288, None, None, None, None, None]"
CO/C(=C/C(C)=O)C1CC1,"[60.3632282550144, None, None, 98.7661515460067, 84.5204422280186, None, 102.57701370298, None, None, None, 95.2307658400509, None, None, None, 94.7915095400542, None, None, None, None, None, None, None]"
CC(C)N[C@H](O)C(C)C,"[82.1923838380108, None, 82.7433367400109, None, None, None, 88.3269118220033, None, None, None, None, 89.7946553730073, None, None, None, 96.1368888360104, None, 103.901685202025, 95.2408059840256, None, None, None, None, None, None]"
CCCN1CN1,"[89.6421706859999, 86.9771399629869, 72.0254830199976, None, None, None, 100.207539719006, None, None, 97.4973283479999, None, 96.1017483319921, None, 103.643779002998, None, 83.4630895630129]"
CCCN(CC)CCOC,"[88.8891598860462, 79.9904547570057, 77.1792144370051, 76.162022348005, 81.8252910730459, 77.1208561000098, 77.3699771730228, 84.4194132790239, 83.4392442210374, 100.635500857031, None, None, 96.7788305430305, None, 94.1903559180025, None, 91.0961090390387, None, 99.374207767041, None, None, 89.8931742860439, None, 92.893922323994, None, 95.271553925055, None, None]"
CCc1ccc(C)c(N)n1,"[79.693643000006, 97.9384671749562, None, None, None, 104.857381408966, None, 107.115786300007, None, None, None, None, None, 86.8171251679985, None, 112.84243343403, 110.16610754901, 89.2744504120009, None, None, 95.5376177409896, None]"
CN=C=CC(=O)N(C)C,"[58.7153896210371, None, None, None, None, None, None, None, 92.9252977740218, None, None, 99.7745585090289, 91.1186993630173, None, None, None, None, None]"
CCCC[C@@H]1CCN[C@H]1C,"[89.1941292599897, 87.2130833469975, None, None, None, None, None, None, None, None, 100.09898066203, None, None, 97.0668571740166, None, 96.9677107520173, None, 97.0511694490206, None, None, 95.9856591670355, None, 88.7467153430135, None, 91.0641060800125, None, 100.069487739033, None, None]"
COC(=O)[C@@H]1[C@@H](C)N1OC,"[94.1175648740079, 100.942352758041, None, None, None, None, None, 51.3346287630164, 65.0965286420133, None, 98.1731555410414, None, None, None, None, 98.274184489929, None, None, 96.2096798800763, None, None]"
NCC1(N)CC1,"[None, 84.0730283109711, 97.0712497370056, None, None, None, 100.257740438986, None, 91.0829313500006, None, 96.7317673680066, None, None, None, None, None]"
COCCn1nccc1N,"[85.4629607460288, 88.5722678410259, 83.5854538179893, 83.1562376620029, None, None, None, None, 114.608871269029, None, 96.0917081880174, None, None, 95.1868402100192, None, None, None, 114.470819289021, 119.131328632025, None, None]"
COC(=O)Cc1ccon1,"[93.8038103740153, 101.753094385992, None, 84.6359038840481, 103.681429543046, None, None, None, None, None, 98.5358557430531, None, None, 86.1726734250204, None, 120.615387417024, 117.275784519037]"
CC(=O)/C=C(\O)C(=O)O,"[None, None, 107.646658913986, None, 123.718419422001, 110.356242775994, None, 112.804782894018, 94.3641759110273, None, None, 117.251311668028, 94.8322976250225, None]"
OCc1cnn(CO)c1,"[84.9659736179995, 105.904693929997, None, None, None, 100.013639437996, 92.8317989330082, None, None, 105.210041467003, 85.8909218840184, None, 115.381962357003, 90.1655131919984, None, 104.814710797002, 118.326234585025]"
COc1ccncc1O,"[65.5194697079799, 104.403064893007, None, None, None, None, None, 115.303523732023, None, 97.7577445830201, None, None, 111.933172892972, 106.564833398007, 107.549395019018, 87.9378562420225]"
CN(CCCN)CCCO,"[79.9032310060119, 78.7166114870115, 81.584955125975, 80.0927387239971, 86.7104486380181, 80.4692441240096, 83.7297808879816, 88.8791197420002, 99.0849261179866, 93.5797896610459, None, None, 92.0762780970252, None, 96.4738611690157, None, None, None, 95.6348816359937, None, 91.1243469439674, None, 98.1819406670192, None, 92.0863182409999, None, None]"
NC1=N[C@H](O)C(=O)N1,"[None, None, None, None, None, None, None, None, None, None, None, 103.652564129011, None]"
CCN[C@H](C)N(CC)CC,"[82.0995125059956, 82.7885173880039, None, None, None, 75.4322293809928, 80.621728811017, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=CCOC(=O)NCC#N,"[None, None, 80.9976067019954, 102.246943968922, None, 103.182559888021, 87.6027664360124, None, None, None, None, None, None, None, None, None, None]"
C=CCCCC(=O)NCC,"[None, 101.391021693014, 76.7669410239759, 87.5877062200148, 89.6760561720213, None, 99.5386151249826, 98.9374615029666, 83.6764426230093, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CO/C(C)=C/C(=O)O,"[77.0035119170207, None, 104.586925030007, None, 116.57611198402, None, None, 99.7751860180274, None, None, 91.4525341510306, None, None, 117.828619948033, 111.958900762014]"
C/C=C/N1C[C@H](N)C1=O,"[None, None, None, None, None, None, None, None, None, 84.2393181960149, None, None, 107.990533846045, 108.722209340017, 98.0947169160254, None, None, 98.5609561030254, None]"
CCNC(=O)NCCOC,"[None, 94.3321729520011, 98.4486319920236, None, 98.0369860880285, 93.831420770017, 81.950165364016, 87.4942073790368, 85.1354010480354, 100.503723967043, None, None, 90.9442518610297, None, 101.431809778018, 102.740166043032, 92.457803569025, None, 95.4554140620188, None, 95.4453739180085, None, None]"
NNCc1ccc(O)cc1,"[67.7797571260161, 56.0660466229844, 94.8818708360044, None, None, None, 112.93530476601, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@H](C)C1=NCCC1,"[89.6409156680031, None, None, None, None, None, None, None, None, 99.7237302800146, None, None, 96.8905271449981, None, None, None, None, None, 85.6054052889902, None, 96.0421349769999, None, 87.1879829869896, None]"
COCn1cncc1C=O,"[90.7371738910175, 82.7703196270498, 91.8309220780383, None, None, None, None, 109.411214222026, None, None, 97.898306599022, None, None, None, None, 117.398776283048, 114.885602738044, 92.9918137280323]"
C[C@@H]1OC(=O)[C@@]2(N)C[C@@H]12,"[None, None, None, None, None, None, None, None, None, None, 102.041121016942, None, None, None, 96.1425364169605, None, 107.656071548998, None, None]"
COc1cocn1,"[63.1782336290411, 107.322236760985, None, None, None, None, None, None, None, None, 121.562298498059, 117.121417305035]"
CONc1cccc(C)c1,"[51.1037054509574, 45.0425960199936, 84.2135903270085, None, None, None, None, 102.581406265969, None, None, 96.5648499740357, None, None, 74.1709362910383, 112.098835269017, 110.710785361026, 111.914347623019, 90.0851920400228, None, None, 111.829006399021]"
CC(C)C[C@@H]1COC(=O)C1,"[87.3806282500026, None, None, None, None, None, None, None, None, None, None, None, None, 94.9728596410244, None, None, None, 98.4812624600126, None, None, 96.364674603006, None, 94.3597833480028, None]"
COC(=O)[C@@H]1NC1(C)C,"[93.6858386819922, 102.076261521032, None, None, None, None, 95.4202735580362, None, None, 98.2986573410456, None, None, None, 97.7150739710209, None, None, None, None, None, None]"
O=C1C[C@H](CCO)NN1,"[None, None, None, None, None, None, None, None, None, 92.7822257220264, None, None, 99.7231027710162, None, 90.9982176350362, None, None, 73.4618511210451, 76.9551937240357]"
CC(=O)C1=N[C@@H](C)CO1,"[None, None, 95.5589530469714, None, None, None, None, None, None, 93.8006728290233, None, None, None, 101.692226013003, None, None, 94.3748435640004, None]"
CCC[C@H](CO)C(C)(C)O,"[88.2189802739905, 84.8530219979993, None, None, 94.9929399290093, None, 82.2325444139808, None, 94.9728596410244, 99.2085453910312, None, None, 96.1142985120318, None, 94.9452492450584, None, None, 90.5577063170069, None, 102.749578678008, None, None, None, None, None, None, 104.283210674024]"
CC(C)[C@H](CO)C(C)(C)O,"[82.0675095470051, None, None, None, 93.8006728289876, None, 79.929586383981, None, 93.0106389980204, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@@H](C)[C@@](C)(N)C(=O)O,"[89.9352173891161, None, None, None, None, None, None, None, None, 99.4419787391196, None, None, 97.6184375851222, None, None, 97.8976790901306, None, None, 100.054427523107, None, None, 99.4143683431536, None, None]"
CC(=O)CCCC[C@@H](C)O,"[84.9596985279796, None, 84.074910838002, 83.3193900019833, 87.1070343260156, 88.9468907139718, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CNc1c(N)nn(C)c1N,"[None, None, None, None, None, None, 72.213735720093, None, None, None, 90.1887310251181, None, None, None, None, None, 91.9375986081257, None, None, None, None]"
CCC(CN)(CO)CO,"[87.4483992220098, 82.6184624489695, 79.972256996016, 86.0754095300163, 83.5421556969203, None, None, None, 95.1837026650271, None, None, 94.4871676750022, None, 86.4619550740035, None, 96.3496143870084, None, None, None, None, None, None, None]"
CO[C@@H]1NC(=O)[C@@H]1C#N,"[87.6492021019665, None, None, None, None, None, None, None, None, 97.8732062390497, None, None, None, 113.031313643017, None]"
CC[C@@H]1CC(=O)N(C)C1,"[None, None, None, None, None, None, 95.9856591669998, None, None, 100.091450554014, None, None, 97.8700686940219, None, None, 94.5147780710038, None, 92.0631004079872, None, None, None, None]"
CC(=O)N(C)CCCCO,"[88.8822572870637, None, 93.8828765079941, 92.2331553470215, 95.50749730903, 83.9657242719923, 93.2710552330406, 89.7576323420651, 99.2505884940321, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1C(=O)CC(=O)O[C@@H]1C,"[None, None, None, None, None, None, None, None, None, None, 99.5078671839889, None, None, None, 89.6089127090125, None, None, 101.151940764011, None, None]"
CN1CC[C@@H](O)[C@H]1C(=O)O,"[80.4949719928733, None, None, None, None, None, None, None, 110.21379823289, None, 92.1572267580349, None, None, 89.8373259848995, None, 95.0682410088906, None, None, 106.099849228932, None, None]"
C/N=C/c1ocnc1C,"[None, None, 114.509724846994, None, None, None, None, None, None, 81.7135944710426, None, None, 96.7756929980384, 116.825233057034, 87.9027157380399, None, None]"
C=C(O)/C=C/CCC,"[None, 110.443466526988, None, None, 100.361906933008, 69.9898438239649, 89.731904473023, 112.584527235004, None, 84.6622592620172, 110.097709068004, 107.694349598008, 79.6854853829909, None, 97.3147232289972, None, 99.8216216840171, None, None]"
CC#Cc1ccccc1N,"[116.402291990996, None, 141.419820803004, None, None, None, None, None, None, None, 87.0524410430108, None, None, 111.722957378039, 112.212414398016, 110.781693878025, 111.788218314052, 92.8211312800351, None]"
CN(C)CC(=O)CCC#N,"[81.1381687180329, None, 73.0822081759691, 76.245481045044, None, 82.9347269850271, 76.3659627730252, None, None, 92.5475373560125, None, None, None, None, None, 79.4018513149936, None, 90.8965611770431, None, 91.407981012036, None]"
OCCCC1=CC=CC1,"[94.6634977040207, 85.7101992920466, 69.5104269480339, 104.221087283003, None, None, None, None, None, None, 93.3871443980329, None, 96.0164071080292, None, 76.813376690037, None, 113.818837438026, 113.693335638022, 114.646521809041, 79.7149783060235, None]"
C#CCN(C)CCC,"[None, 116.163838570991, 67.797327378043, 81.080437890036, 81.4111351330215, 81.0258446070311, 88.4856715990305, 130.903397472017, None, None, 92.6429187240214, None, None, 92.9748709850394, None, 96.3332991530139, None, 99.8862551110323, None, None]"
C#CCN(C#C)CCC,"[None, 115.872674395013, 57.8174242419857, 116.635725339013, None, None, None, 89.9301973170218, 131.301238178047, 79.5179404800216, None, 111.849086687041, 93.9694727500251, None, 97.5249387440372, None, 100.282213290031, None, None]"
OCCC1=CCONC1,"[None, None, 100.644285982973, None, None, None, None, None, None, None, 90.9260541000043, None, 86.3571610709827, None, 110.178657729014, 79.313372546003, None, 82.8456207070024, 81.1852318929854, None]"
OCCCC1(O)CC1,"[97.4377149930077, 87.593981309999, 89.1602437740039, 95.1234618010008, 105.597214519988, None, None, None, 103.818226505021, 92.4571760600266, None, 97.280210234013, None, 97.4421075560323, None, 91.6138039640158, None, None, None, None]"
CO[C@@H]1CC[C@H](O)C1,"[84.2832438259397, None, None, None, None, None, None, None, 95.2941442490336, None, None, None, 95.3562676400194, None, 95.8338019890265, None, None, 105.121562698012, 98.3620357500283, None]"
CC[C@H](CCN)C(=O)O,"[89.8228932780073, None, None, 82.5695167469861, 87.8010592800112, None, None, 111.654558896997, 99.3459698620053, None, None, 97.5581967210246, None, None, 95.870197511006, None, 91.6828299540198, None, 99.9182580700228, None, None]"
CO[C@@H]1OC(=O)C=C1N,"[None, None, None, None, None, None, None, 118.046993080016, None, 97.2764451800225, None, None, None, 119.100580691032, 101.105505098022, None]"
CO[C@@H]1CCNC[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 94.3547632760154, None, None, None, 99.3051817770369, None, 90.5344884840299, None, 95.0676135000348, 91.0408882470354, None, None, 100.429677905016, None, None]"
CC[C@@H]1NCCN[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 98.8753381120164, None, None, 96.3659296210028, None, None, 92.8619193650035, 90.3901614140019, None, 90.2533644520262, None, 93.2534849810137, None, 100.22008989901, None, None]"
CNCc1cncn1C,"[84.308344186019, 71.1080648619596, None, None, None, None, None, 81.7838754789721, None, 91.9162633020012, None, None, 94.70616831602, 81.6960242190156, None, 115.119663595024, 115.135978829018, 93.9826504389918, None, None]"
CC(=O)CC(C)(C)CO,"[83.6764426230449, None, 83.0131656100074, 81.2216274150362, 84.1401717740156, None, 84.5317373900257, 97.0379917600182, 93.7109390420358, None, None, 88.988933817044, None, None, None, None, None, None, None, 91.0666161160418, None, 102.955401630024]"
O=C/C=C/[C@@H]1O[C@@H]1C=O,"[None, None, None, None, None, None, None, None, None, 89.7331594910198, 112.560681892993, 108.624945445013, None, None, 89.1320058690038]"
CCCC1=CCCN1C,"[88.4655913110099, None, 103.852111991007, None, None, None, None, 65.8426368429844, None, 100.180556832003, None, None, 96.1538315790033, None, 84.7344227970134, None, 114.266251355002, 79.7557663910275, None, None, None, 88.3639348530168, None, None]"
Nc1cc(CO)ncn1,"[None, None, None, 98.0589489030087, 88.4932017070115, None, None, None, None, 103.00309231401, None, 113.864018086019, 78.4524301980365, None, 103.843326865029, 106.606248992045]"
C[C@@]1(O)CN[C@H](C(=O)O)C1,"[None, None, None, None, None, None, None, 112.494165938839, None, None, 101.050284305769, None, None, 108.536466675916, 93.1963816619081, None, 94.2662845069178, None, None, 98.8652979680061, None]"
CN1C=C[C@H](O)[C@H](O)C1=O,"[84.6377864110433, None, None, None, None, None, None, None, None, None, 94.1583529590476, None, None, 110.696980163025, 113.195093492139, None, 112.464673016057, None, 111.262365772025]"
C#CCn1cncc1CO,"[None, 115.791098225005, 66.8742616390194, None, None, None, None, 109.706770961028, 83.2729543360292, None, None, None, None, None, None, None, None, None]"
CCNCN1CCOCC1,"[82.2225042699704, 83.4963475399646, 78.6281327179853, 75.9091362210015, None, None, None, None, None, None, 100.405205054042, None, None, 90.2276365830199, None, 94.1483128150373, 89.9985957979917, None, 92.5418897749911, None, 95.522557524992, None, None, None, None, None]"
C=CC[C@H](C)ON,"[None, 100.435952995, None, None, None, 57.873272543023, 109.415606785014, None, 105.894026277024, 85.9568103290304, None, None, 101.38474660303, None, None, 82.1126901950337, None]"
CCCn1ccnc1N,"[89.7952828820057, None, 67.0568667579864, None, None, None, None, 111.785080768953, None, 100.803673268999, None, None, 97.8148479020187, None, 92.3724623450265, None, 118.715917674004, 115.535074553009, 82.251997193003, None]"
NCCn1ccnc1CO,"[87.8004317710128, 76.8623223920204, 81.4010949889398, None, None, None, None, 106.580521123003, 84.5756630200218, None, None, None, None, None, None, None, None, None, None, None, None]"
C/C=C/CO[C@@H](C)C(=O)O,"[102.314087432002, None, 97.7269966419908, 71.983439916961, None, None, None, None, 108.208279468995, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)C[C@](C)(O)CO,"[84.6735544239887, None, 83.9657242719923, None, None, None, None, 96.7160796430105, 94.5618412460277, None, None, 89.3409663660113, None, 101.577391866007, None, None, 105.624197407027, 91.0684986430371, None, 104.190966851008]"
CC(C)CCC1CC1,"[86.9558046570051, None, 85.4767659440296, None, 95.7001425720073, None, None, None, None, None, None, 94.7325236940248, None, None, None, 97.5192911630158, None, 94.8097073010439, None, 104.334038903039, None, None, None, None]"
CN1CC(N)=NCC1=O,"[94.9483867899791, None, None, 103.907960292009, None, None, None, None, None, 93.0871950960055, None, None, None, None, 103.470586519043, None, 80.3493899050269, None]"
C=CN1C(=O)OC[C@H]1CC,"[None, 109.523538333027, None, None, None, None, None, None, 90.5602163530363, None, 111.203379926066, None, 109.888748571068, 95.3230096630677, None, None, 97.9039541800434, None, 100.03873979804, None, None]"
COCCN1CCN(C)C1,"[84.8900450290485, 85.5401443530123, 77.3505243940363, 78.4612153240143, None, None, None, 76.8585573380656, None, None, 95.8921603260575, None, None, 94.1294875450135, None, 88.9142602460542, None, 90.0092634510718, None, 90.8739708530288, None, 90.2565019970183, None, None, 87.2695591570333, None]"
COC(=O)Oc1cnc[nH]1,"[None, 106.371560626102, None, 66.022104417102, 111.017637262143, None, None, None, None, None, None, None, None, 116.925006988138, 115.434045604264, 90.137275287141]"
C=C1OC(C)=NC1(C)C,"[None, None, None, None, None, None, None, None, None, 112.756464700998, None, 94.1476853060032, None, None, None, None, None, None, None, None]"
COc1cc(CN)[nH]n1,"[67.089497226011, 107.509861952011, None, None, 103.798146217001, 77.3411117590244, None, None, None, 97.3015455400305, None, None, 120.127185415008, 82.526218626024, None, 99.217330517009, None, 98.1041295510017]"
COCCN1N=CCC1=O,"[84.5762905290202, 86.1356503940426, 79.2493666279862, 91.3151096800208, None, None, None, None, None, None, 95.7221053870232, None, None, 94.6107869480468, None, 93.7868676310224, None, 110.83879719706, 76.2291658110495, None]"
CC(=O)N/N=C/N(C)C,"[None, None, None, 74.8505285380346, None, None, None, None, 97.3887692910243, None, None, 86.9633347650217, 105.876456025032, None, None, None, None, None, None]"
CC(C)C[C@H](N)CCO,"[86.7311564350372, None, 86.5880843830417, None, None, None, 90.0381288650346, 97.8286530999481, None, None, None, 94.3691959830503, None, None, None, 98.0633414660333, None, None, 100.238915169034, None, 99.054805686027, None, 90.92605410004, None, 105.028691366033]"
CC(C)N1CCN=C1N,"[None, None, 73.2936787090059, None, None, None, None, 110.150419824014, None, None, None, None, 90.6894832069952, None, None, None, 90.2514819249953, None, 85.824405930008, None, 94.0497939020007, None]"
Cc1cncc(CN)c1,"[103.965691120006, None, None, None, None, 94.9326990650187, None, None, None, 89.964710312006, None, None, 105.806175016996, 105.039986528004, 78.1185954100233, None, 99.3660501500259, None, 110.269646533998]"
C[C@@H]1N=C(CN)OC1=O,"[None, None, None, 101.51589598402, None, None, None, None, None, 101.876086150038, None, None, None, 78.0043887720262, None, 102.143404984041, None]"
CCCN1CCN=C1NN,"[88.6456863939832, 79.0949994139836, 75.5207081500191, None, None, None, None, 90.7955322280128, 62.1516289050292, None, 99.1683848149899, None, None, 96.214699952028, None, 89.7463371800223, None, 89.9050969570495, None, 86.3351982560381, None, 75.1931484520257, 85.3079660229921, None]"
CCC1(CO)CCCC1,"[None, 82.6096773229917, 81.1130683579893, 94.6791854289811, None, None, None, None, None, 99.2487059670012, None, None, 96.0753929539873, None, 93.2277571120073, None, 102.750206187007, None, None, None, None, None, None, None, None]"
CC1(C)CN(N)C(N)=N1,"[None, None, None, None, None, None, 114.646521809041, None, None, None, None, None, None, None, None, 92.6529588680317, None, 78.9531823800206, None, 97.4521477000426, None]"
NC(C=O)C=O,"[78.4900807380128, 55.9844704530121, None, None, None, 100.952392902016, None, 65.8909550360408, None, None]"
CC1=NC(=N)C=CC1,"[95.3612877120424, None, None, None, None, None, None, None, 91.1525848490388, None, None, 96.4726061510189, 112.314698365007, 108.921129693014, None, None]"
CN1CC[C@@H](CO)OC1=O,"[95.8639224210218, None, None, None, None, 98.1762930860335, None, None, None, None, 93.6262253270357, None, None, 91.4625742950765, None, 98.97385702516, None, None, 94.3265253710511, None, 104.723094483055]"
N#CCC1CCOCC1,"[None, None, None, None, None, None, None, None, None, 92.75649785302, None, None, None, None, None, None, None, None, None, None]"
C/C(=C\[C@H](C)O)CO,"[None, None, None, None, None, 93.1844589910096, 82.0304865160272, 87.8173745140413, None, None, 107.600223248032, None, 101.510248403034, None, None, 104.053542380033, 81.0998906690225, None, 102.893905748036]"
C[C@@]1(C(=O)O)NCC[C@@H]1O,"[None, None, None, 114.592556034963, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)CN(C)CCCN,"[87.5902162559728, None, 78.3539112849999, 78.4016019689865, 77.368722155026, 77.9014772960364, 79.9270763479874, 80.6085511220146, 87.107661835014, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCCO[C@]1(C)O[C@@H]1C,"[90.3424707299796, 85.908492135974, None, None, None, None, None, None, None, 100.045014888024, None, None, 97.6347528190096, None, 93.8665612740352, None, 99.1759149230066, None, None, None, 98.5251880900087, None, None]"
NCC[C@@H]1CNCCO1,"[87.1283696319974, 82.8443656890055, None, None, None, None, None, None, None, 99.2618836560035, None, 90.8118474620073, None, 98.7391686590035, None, None, 91.5479155190038, None, 93.7630222890113, 91.5930961669967, None, 95.6223314559897, None]"
C[C@]1(CN)CCOC1,"[None, None, 86.9062314460232, None, None, None, None, None, 100.023052073044, None, None, 90.5351159930283, None, 98.0576938850119, None, 96.1324962730215, None, 92.0298424310354, None, 91.8384521860193, None]"
Cc1cn2cncc2cn1,"[103.979496318042, None, None, None, None, None, None, None, None, None, None, 90.0318537750148, None, None, 114.809674149022, 116.976462726044, 115.589667836014, 104.954645304041]"
COC(=O)c1cncn1N,"[95.2081755160366, 100.800535724007, None, 118.034442899977, None, None, None, None, 71.070414322019, None, 98.1097771320231, None, None, 115.014242083004, 117.167852971025, 89.2361723630262, None]"
C=CC[C@@H](O)CCO,"[None, 102.477867280981, None, None, None, 89.6729186269936, 98.055811357981, 109.691710744995, None, 106.042745910005, 86.4650926189955, None, None, 106.225351029008, 99.4256635050181, None, 91.7656611419891, None, 105.382606441995]"
CN(C)c1cc[nH]c1C#N,"[71.4720200820038, None, 102.002842968039, None, None, None, None, None, None, None, 90.3060752080358, None, None, None, None, None, 117.515492957039, 117.902666010024, 84.2186103990315]"
C[C@H](CC(=O)O)C(N)=O,"[None, None, 96.963318188957, None, 113.781186897979, None, 103.344457210005, None, 101.079777229015, None, None, None, 91.6784373909953, None, 112.499186011005, 119.111875853003, None]"
CCO/C=N/NC(=O)OC,"[89.9659653300028, 66.6220030210142, None, None, 74.44264768803, 87.0097704310472, None, 101.056559395967, None, 101.415494543917, None, None, 96.037742414011, None, None, 92.2306453109922, None, None, None]"
NC[C@@H]1CCC[C@@H]1O,"[88.2754560840262, None, None, None, None, None, None, None, 99.2989066870171, None, 90.8369478220153, None, None, 94.4175141760354, None, 95.3305397710131, None, 98.7981545050329, None, None, None]"
Cc1[nH]c(=O)n(N)c1C,"[107.01726738697, None, None, None, None, None, None, None, None, 84.5857031639965, None, None, None, 81.0823204170312, None, 85.1121832150227, None, None]"
CNCCOCCC1CC1,"[84.5675054029711, 84.9672286359606, 79.6076742669377, 87.02671317404, 86.8528931810152, None, 98.015023272977, None, None, None, 91.3063245540073, None, None, 94.9929399290093, 90.4930728900274, None, 94.9885473660204, None, 94.3177402450376, None, 97.0103813640166, None, 104.781452820015, None, None, None, None]"
CCC[C@H](CN)OC,"[88.157484392003, 87.9949595609853, None, None, 87.2425762700301, None, 83.4712471799923, 100.083920446033, None, None, 96.1268486920357, None, 96.6671339410271, None, None, 89.9527876410361, None, 99.1627372340042, None, 94.0284585960189, None, None]"
C=C[C@@H](O)CN1C[C@@H]1C,"[None, None, None, None, 82.6868609299752, None, None, None, None, 109.516635734009, None, 107.139631642018, None, 106.290611965021, 95.7051626439946, None, 105.137877932007, None, None, 98.6274720570001, None, None]"
C[C@@H]1C=C(CN)N(C)O1,"[None, None, None, None, 74.3246759960068, None, 55.8520660540253, None, None, 101.266774911007, None, None, None, 116.589289673023, 77.7609152799989, None, 99.3604025690045, None, 91.833432114032, None, None]"
COCOC1(CO)CC1,"[85.7516148859777, 91.0007276710298, 79.640304734998, 96.3427117879901, 95.6555894330128, 97.1208229479874, None, None, None, 96.491431421007, None, None, 97.713818953024, None, 92.3799924530075, None, 105.102109919026, None, None, None, None]"
C#CCC1CCNCC1,"[None, 125.818692044978, 78.3972094059976, None, None, None, None, None, None, 131.508943657022, 88.8182513690112, None, 96.8566416590123, None, None, None, None, 94.6823229740088, None, None, None, None]"
CNC(=O)[C@@H]1CCN1,"[100.964943081984, None, None, None, None, None, None, None, 91.9997219990045, None, None, 111.158199278002, None, 100.247072786013, None, 94.7714292519979, None, 94.6063943850222]"
C=C1C[C@@H]1/C(C)=N/O,"[None, None, None, None, None, None, None, None, 106.625074262033, None, 96.7411800030185, None, None, 89.2725678850056, None, None, None]"
CN(C)CC#CC1(N)CC1,"[81.28626084198, None, 66.7148743530294, 114.478349397038, None, 124.776399596005, 87.6642623180355, None, None, None, 91.7305206380421, None, None, None, None, None, 78.2328020480203, None, 94.7802143780114, None, None, None, None, None]"
C[C@H](N)c1ccno1,"[None, None, None, None, None, None, None, None, 101.588059519016, None, None, None, 101.199003939035, None, 120.531301211022, 115.176766914022]"
C[C@H](N)CCc1ncc[nH]1,"[None, None, None, 81.9394977110072, 111.581767853003, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
O=C(O)/C=N/OC1CC1,"[None, 111.187692200999, None, None, 44.7351166099495, 74.8373508489609, None, None, None, 113.363893412998, 106.818347034009, 104.374199479009, None, None, None, None]"
COCCC1CNC1,"[84.8442368719858, 85.9078646269756, 87.5055025409727, 91.2987944459907, None, None, None, None, 95.3343048250035, None, None, 93.9412348449894, None, 98.0307109980087, None, 98.0878143170072, None, None, 92.6517038499992, None, None]"
CC(C)c1cocn1,"[None, None, 107.592065630981, None, None, None, None, None, None, None, None, 85.5740298390337, None, None, None, 119.740639871021, 116.795112625038]"
O=C(CC1CC1)NC1CC1,"[None, None, 92.9736159669712, None, None, 92.0555702999348, 104.202889521977, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CO[C@@H]1COCC[C@@H]1N,"[None, None, None, None, None, None, None, None, None, 94.8385727150067, None, None, None, 93.8289107340233, None, 94.2957774300217, None, 99.863664787018, None, None, 98.6174319130255, None]"
CC12CCC(CC1)[C@@H]2CO,"[97.2557373830391, None, None, None, None, None, None, None, 93.0539371190181, None, None, 99.3133393940163, None, None, None, None, None, None, 106.515887696023, None, None, None, None, None, 92.0373725390164, None, 102.423273998048]"
C#CC[C@H](O)C(=O)O,"[None, 126.860984494021, None, None, None, None, 111.137491481019, 131.992753096049, 89.6653885190483, None, None, None, None]"
CCC#CCC(=O)OCC,"[79.1495926970598, 124.578734261005, None, 117.957259293029, 79.8022020569816, None, None, None, 90.3054476990017, None, None, None, None, None, None, None, None, None, None, None, None]"
CCN(C)C(C)(C)CN,"[81.1268735559901, 76.6132013189717, 76.6201039178829, 74.9308496900102, 83.9607041999693, None, 73.5773127770032, 87.1603725909523, 99.2982791780187, None, None, 89.780222666008, None, 89.9377274250384, None, None, None, None, None, None, None, None, 88.1242264150157, None, 99.9220231240133, None]"
CC[C@H](N)c1cocn1,"[91.0622235529816, None, None, None, None, None, None, None, None, 100.16988917903, None, None, 98.6186869310223, None, None, 101.364038806011, None, 119.849826437031, 116.871041214025]"
CCCNCC(=O)NC,"[89.4903135080266, 81.9049847160231, 82.3185131470134, 82.3153756020213, 82.2105815990362, None, 99.4444887749349, 99.3811103660236, 99.3327921730385, None, None, 97.2676600540447, None, 91.4694768940234, None, 92.2940237200462, 84.4608288730264, None, 107.876327208048, 92.2155850950302, None, None]"
CNCCCNCCCO,"[81.8422338160031, 82.3316908359801, 80.6047860679884, 82.0631169840162, 83.4561869639946, 85.0218219189655, 84.7582681389888, 89.6064026729832, 98.7297560238846, 91.4035884490115, None, None, 92.2180951309882, 89.8304233859883, None, 97.4207722500148, None, 91.1676450650364, None, 92.6799417549992, 90.9266816089671, None, 99.4357036489927, None, 91.6207065629983, None, 105.012376132003]"
C#CCNCC1CC1,"[None, 114.910075589018, 71.5146906940387, None, 90.3518833650272, None, None, None, 131.574832102034, 78.2478622640179, None, 95.3462274960448, 89.8661913990407, None, 105.688830834042, None, None, None, None]"
COC=C1C(=O)C=CC1=O,"[71.935121723976, 104.521036584888, None, None, None, None, None, None, None, None, None, None, None, None, 114.226718288031, None]"
Cc1[nH][nH]c(=O)c1C(N)=O,"[114.206010491012, None, None, None, None, None, 116.93128207798, 108.589177431996, None, None, 91.5209326320006, None, None, None, 82.8016950770063, 121.050251153996, None]"
Cn1ncc(C=O)n1,"[None, None, None, None, 104.912602201005, None, None, None, 94.0949745500293, None, None, None, 92.4747463120179]"
CCCc1occc1C=O,"[90.1247251069943, 73.1939047779725, 111.423008075976, None, None, None, None, 106.622564226004, None, None, 99.5480277600302, None, None, 97.5971022790334, None, 83.0163031549995, None, 118.389612994008, 118.167474807998, 89.3321812399978]"
C[C@@H]1CNC[C@H](CN)N1,"[None, None, None, None, None, None, 87.2325361260198, None, None, 100.641775947015, None, None, None, 90.614182127007, None, 93.3683191280091, 91.1143068000284, None, None, 89.9107445379995, None, 103.341319665013, None, 93.083430042015]"
C=C[C@H](C)C(C)(C)CC,"[None, None, None, None, 85.0946129629957, None, 82.5563390579837, 87.9748792730004, 109.276927296008, None, 104.826633468008, None, 99.5988559890089, None, None, None, None, None, None, None, None, None, None, 98.9324414310149, None, None]"
CC(C)(O)CNCCCO,"[84.0786758919925, None, 95.9141231410021, 77.2005497430226, 83.2039283459895, 81.374739611042, 81.9608330169534, 85.943632640028, 94.1727856660112, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1c[nH]c(N)c1,"[108.232124811006, None, None, None, 109.560561364005, None, None, None, None, None, None, 76.9395059990396, 77.839981414049, None, None]"
CO/C(C)=C(\C)C#N,"[None, None, 102.273299346998, None, 101.132487985025, None, None, 96.0044844370236, None, None, 88.4348433700162, None, None, 87.533740446044, None, None]"
COCc1nn(C)cc1N,"[85.3161236400428, None, 106.458156867955, None, None, 78.0389017669391, None, None, 110.407698514007, None, None, None, None, None, None, 91.7794663400255, None, None, 112.907694370008, 89.4482704049901, None]"
CCc1cn(CCN)cn1,"[79.6421872619932, 106.625074261997, None, None, 81.0227070620034, 76.1959078340265, 87.2626565580151, None, None, None, 100.638638402023, None, None, 87.6473195750426, None, 118.474326709043, 92.9083550310289, None, 91.0521834090426, None, 98.5609561030611, None, 114.913840643044]"
CNCC1CCC(N)CC1,"[82.2990603679912, 83.2296562149959, 79.9383715100302, None, None, None, 87.6611247730078, None, None, None, 91.5397579020244, None, None, 92.6228384360364, 90.304820190039, None, 96.5761451360071, None, None, None, None, 89.4670956750139, 99.8730774220299, None, None, None, None, None]"
CN(C)c1nnc(N)o1,"[None, None, None, None, None, None, 117.053018823958, None, None, None, None, None, None, None, None, 81.5366369329899, None]"
Cc1cc(CCC=O)co1,"[112.115150503083, None, None, 108.231497302115, 71.7820095281129, 84.4689864901128, None, None, None, None, 87.0078879041233, None, None, 117.809167169118, 88.0646130601305, None, 88.9368505701042, None, 89.1828340980182, 118.031932864126]"
CNCC(=O)NCCCO,"[82.2212492520093, 81.9827958320406, 86.245464469015, None, 102.52053789298, 104.660343583, 87.9271885890138, 92.6655090480357, 100.547649597039, 93.038249394022, None, None, 92.3718348360281, 84.2230029620561, None, 110.000445173036, 95.4641991880323, None, 100.162359071049, None, 93.8188705900486, None, 107.722587503044]"
C=CCCOC/C=N/O,"[None, 100.222599934968, None, 86.681583223984, 70.4692606999673, 95.8620398939909, None, 63.6896534639983, 109.37105364602, None, 106.194603088014, 85.5131614660091, None, 94.6390248530111, None, 79.6635225680107, None, 105.463555103005, 82.1472031900179]"
CC1(C)C=COC1(C)C,"[69.1678070340072, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 116.579249529013, 112.93530476601, None, None, None, None, None, None]"
CC(C)[C@@H]1COC(N)=N1,"[None, None, None, None, None, None, 115.494913977004, None, None, None, None, None, 95.9618138249887, None, None, None, None, 94.7588790719939, None, 100.326138919992, None]"
COCc1ncc(N)cn1,"[84.1094238329862, 72.979296700015, 95.7861113049686, None, None, None, 107.378085062022, None, None, None, 95.7647759990225, None, None, 82.5569665670178, None, 104.895659457976, 92.0894557860276, None, None]"
C#CC[C@H](N)COC,"[None, 125.324842462012, None, None, None, 87.4283189339892, 84.7664257559682, 131.599304953007, 88.8100937520318, None, None, 101.504600822013, None, 94.7149534420334, None, 95.616683875004, None, None]"
OC1(C2CCCC2)CC1,"[None, 90.3412157119828, None, None, None, None, None, None, None, None, 91.349622675005, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCN[C@H](CN)C(C)C,"[81.7010442910386, 82.8029500950031, None, None, 86.9765124540241, None, 86.772572029004, None, 100.469210972023, None, None, 89.8611713270177, None, 93.6048900210182, None, 90.6242222710173, None, 98.7360311140114, None, 94.3497432040281, None, None, None, None, None, None]"
CC[C@H](C)[C@H](CO)NC,"[87.7709388479802, None, None, None, None, 96.1707743219962, None, 82.2319169049824, 99.0999863340199, None, None, 96.0088770000126, None, None, 98.1731555410058, None, None, None, 90.5878267490022, None, 103.453016267016, 93.6400305250008, 91.2391810909985, None, None]"
CN[C@H](CO)C(C)(C)C,"[81.7305372139998, None, None, 95.6110362940183, None, 83.7492336670395, None, None, 90.8595381460296, None, None, 93.4963309640069, None, 94.1432927430143, None, 102.142777475007, 99.0165276370166, None, None, None, None, None, None, None, None]"
CC1CCC2(CC1)C[C@@H]2N,"[88.3269118219676, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.2401784749915, None, None, None, None, None, None, None, None, None, None, None, None, None]"
Cc1cc(O)cnc1CN,"[None, None, None, 112.484753304006, None, None, None, 92.2482155630192, 76.8133766900013, None, 89.9540426589972, None, None, 111.062190400995, 86.6671505170204, 104.756352460043, 75.4234442550149, None, 99.5436351970056, None]"
Cc1cnc2c(c1)NCC2,"[103.680802034011, None, None, None, None, None, None, None, None, None, None, 89.5285915570013, None, None, 107.585790541033, 111.376572410022, 85.3261637840175, 89.6020101100299, None, 84.2807337900174, None]"
CCC[C@H](C(=O)O)N(C)C,"[88.0595929880362, 87.2896394449826, None, None, None, 108.961917778018, None, 78.2472347549838, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@H](N)c1cn(C)cn1,"[90.964332148979, None, None, None, None, None, 81.0967531239948, None, None, None, 100.077645356013, None, None, 98.5308356709944, None, None, 99.790246234025, None, 119.039084809009, 93.6933687900088, None, None, 115.080758037015]"
Cc1cc(N)cnc1C=O,"[105.293500164042, None, None, 109.057299146027, None, None, None, 96.9940661300221, None, None, 90.6882281890341, None, None, 111.717937306016, 94.9985875099951, None, 106.023293131018, 91.706675296031]"
CN1C[C@@H](N)C[C@@H]1C(=O)O,"[80.4265735119747, None, None, None, None, None, None, None, 112.328503563008, None, 93.013149034014, None, None, 92.3329292780193, None, None, 106.620681699008, None, 97.8813638560291, None, None, None]"
CCc1cc(CC)ncn1,"[80.9656037430049, 98.2660268729853, None, None, None, None, None, None, None, None, 100.424657833028, None, None, None, None, 112.836158343975, None, None, None, None, None, 106.345832757025]"
OCCCc1ncc[nH]1,"[97.5425089960999, 89.0096416140987, 81.0741628001232, 110.587793597087, None, None, None, None, None, None, 90.2696796861277, None, 97.9114842881314, None, 86.5541988971273, None, 116.49830086811, 119.604470418115, 95.0701235361355]"
CC(C)(CN)C1CC1,"[85.6254855769395, None, 77.1572516220249, 86.2730748650166, 93.823890662036, None, None, None, None, None, None, None, None, None, 91.3615453459749, None, 97.4816406230395, None, 103.370812588045, None, None, None, None]"
OC[C@H]1NC[C@H]1O,"[None, None, None, None, None, None, None, None, 92.9397304810211, None, None, 99.6942373570177, 92.5789128060403, None, None, None]"
C#CCCNC1COC1,"[None, 124.553633900997, 71.0126834940221, 84.4645939270169, 85.4893161239979, None, None, None, None, None, 88.4291957890304, None, 89.9214121910083, None, 93.3269035340066, 93.3463563130289, None, None, None, None]"
CNCCC(C)(C)N,"[81.6797089850211, 81.4224302950286, 80.7095800710449, 79.4426394000333, 81.3032035850443, None, 85.9480252030526, 91.3107171170319, None, None, 91.960188932033, 88.9443806779425, None, 97.6554606160287, None, None, None, None, None, None, None, 99.2135654630542, None]"
CNCc1nc(=O)o[nH]1,"[82.8838987559771, None, 102.632862003982, None, None, None, None, None, None, 93.5195487970196, None, None, 92.6868443540175, 77.4622209959683, None, 86.0383864989671]"
C[C@@H]1COCC[C@@H]1CN,"[None, None, None, None, None, None, None, None, None, 98.3206201560258, None, None, None, 93.3632990560218, None, 92.6648815390373, None, 96.2780783610463, None, None, 89.0008564880496, None, 99.0447655420167, None]"
C[C@@H]1CN(C)C[C@@H]1N,"[None, None, None, None, None, None, None, None, 99.508494693023, None, None, None, 89.7388070720413, None, 91.0051202340187, None, None, 88.1744271350316, None, None, 98.6211969670517, None]"
COc1ncc(O)c(C)n1,"[76.4927195910262, 106.346460266023, None, None, None, None, None, 99.7067875369147, None, None, None, None, None, 104.662226110031, 82.771574645011, 92.2544906530033, None, None]"
CN1C[C@@H](N)[C@H](O)C1,"[81.5705224190114, None, None, None, None, None, None, None, 91.3395825309947, None, None, 89.7858702469938, None, None, 101.550408979004, None, None, 102.07061394001, 89.7061766040166, None]"
Cc1c[nH]c(C=O)c1C#N,"[112.279557860989, None, None, None, 109.668492912018, None, None, None, None, None, 91.0145328690306, None, None, 118.714035147009, None, None]"
CC(C)N[C@H](C)C(=O)O,"[84.1753122780338, None, 83.9707443440153, None, None, None, None, 110.510609989996, None, None, None, 91.9407361530107, None, None, None, 94.995449965003, None, 101.339565955001, None, None, None]"
CCN(CC1CC1)C(=N)N,"[79.2355614299854, 81.7550100649737, None, 86.5115282849853, None, None, 92.9836561110172, None, 100.265898056001, None, 99.4896694229992, None, None, 89.3152384970049, None, 87.467224491998, None, 103.954395958034, None, None, None, None, 97.2300095139971, 100.378849676001, None]"
CC[C@](C)(CN)[C@H](C)O,"[87.7037953849714, None, None, None, 89.0560772799102, None, None, None, 98.7830942889996, None, None, 96.2008947539915, None, 99.024685253996, None, None, 90.6988958420071, None, 99.242430877017, None, None, 100.137258711005, None, None, 104.520409075996]"
CC1(C)CC[C@H](CN)O1,"[85.1259884129878, None, None, None, None, None, 89.257507669008, None, None, None, None, None, None, None, None, 97.9315645760093, None, 96.4650760430022, None, None, 91.4770070020044, None, 99.9879115690253, None]"
COC1CC(CN)C1,"[83.5057601750122, 88.5471674810179, None, None, 82.7038036730037, 86.3653186880334, None, None, 95.1780550840413, None, None, 94.6245921460119, None, None, 97.7000137550232, 90.492445381029, None, 99.2618836560392, None, None, None]"
CC[C@@H](C)CC1(O)COC1,"[88.3564047450002, None, None, None, 88.6425488489911, 98.4555345910062, None, None, None, None, 99.1514420720327, None, None, 96.047782558057, None, None, 98.9192637420125, None, None, 97.6466754900152, None, 102.76714893, None, None, None, None]"
COC1(C#N)CCC1,"[84.0429078790114, 77.4967339910238, None, None, None, None, None, None, 96.2335252220161, None, None, None, None, 98.6550824530375, None, None, None]"
CN1CC2(CNC2)OC1=O,"[91.0534384270038, None, None, None, None, None, None, None, None, None, None, 91.1368971240071, None, None, None, None, None, None, None, None, None]"
Cc1c(N)nnn1C,"[106.978989338031, None, None, None, None, None, 77.3906849699706, None, None, None, None, 86.9846700710392, None, None, None, None]"
CCNCCN1CC=CC1,"[82.3718514119858, 82.1515957529711, 82.1321429739489, 71.4067591459902, 76.2435985179774, None, None, None, None, None, 100.348729244006, None, None, 90.3085852439938, None, 92.6887268810127, 86.9783949809837, None, 88.7360476900048, None, 75.345005629999, None, 113.727848633006, None, None, None]"
CC[C@](C)(CN)C(=O)O,"[90.4158892830083, None, None, None, 87.3423502009922, None, None, 110.265253970974, None, None, None, 98.514520437, None, 100.644913492007, None, None, 91.4456315520123, None, 98.5502884500167, None, None]"
C#C[C@H](N)C(C)(C)OC,"[None, None, None, None, 86.60063456301, None, 85.5376343169829, 83.1706703689664, 130.854451769998, None, 101.588059519016, None, None, None, None, None, None, None, 94.4997178550062, None, None]"
Cn1[nH]cc(CN)c1=O,"[None, None, None, None, 104.933309998024, 75.3995989130395, None, None, None, 92.6159358370182, None, None, 71.3534208810179, 115.998176195017, 78.5810695430327, None, 98.335052863025, None]"
CNOC1CCCC1,"[68.3049821590455, 55.0708173490003, 54.0197397740144, None, None, None, None, None, 94.4300643560393, None, None, 77.9372453090174, 93.6099100930412, None, None, None, None, None, None, None, None]"
CO[C@H](C(C)=O)C1CC1,"[84.0592231130416, None, None, 84.4206682969851, None, None, None, None, None, 95.5238125430245, None, None, None, 93.912996940025, None, None, 105.728363901014, None, None, None, None]"
C[C@H](CO)N(C)N,"[None, None, 97.0561895209722, None, 60.8112696810246, 60.7842867939501, 99.5342225619937, None, None, None, 88.7749532480135, None, 96.8271487360155, 89.3522615280184, None, None, 74.3955845130061, None]"
CNCC1(N(C)C)CCC1,"[80.6342789909853, 81.5799350540233, 72.2237758639963, 79.3842810630023, 79.039778622016, None, None, None, None, None, 91.3100896080335, None, None, 91.9206558650258, 88.0119023039782, None, 87.7238756730277, None, None, None, None, None, None, None, 98.4837724960419, None, None, None]"
CO[C@H](C(=O)O)C1CCC1,"[None, None, None, None, 108.22647723002, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COC(=O)C1(N(C)C)CC1,"[None, 98.1461726540025, None, 94.6823229740088, None, 81.2486103019681, None, None, None, None, 98.1574678160097, None, None, 92.6109157650308, None, None, None, None, None, None, None, None, None]"
Cn1c(N)cnc1CO,"[None, None, 111.444970891027, None, None, None, None, None, None, 93.7768274870121, None, None, 79.1094321210185, None, 115.727719816022, None, None, 104.746939824995]"
Cc1ccc(C=O)[nH]c1=O,"[109.12067755501, None, None, None, 101.310700540967, None, None, None, None, None, 83.1367848830163, None, None, 110.445349054018, 115.171746841963, 92.7019045700151, 97.9717251520149]"
CCC1(CO)CNC1,"[88.2032925489944, 89.6641335009801, 87.2632840670135, 94.9477592810164, None, None, None, None, 99.5737556290366, None, None, 96.3991875980259, None, 94.3246428440201, None, 104.055424907029, None, None, 93.5069986170513, None, None]"
c1nc2n(n1)CCC2,"[None, None, None, None, None, None, None, None, None, 116.087909982112, None, None, None, None, None, None]"
C/N=C(/N)CCOC,"[76.8052190729863, None, 96.9570430990085, 89.6233454160117, None, None, 85.2301549069745, 85.4246826970184, None, None, 100.037484780007, None, 92.2067999690167, None, 94.673537848031, None, 95.8601573670313, None, None]"
CCc1cc2c([nH]1)CCC2,"[73.9167951459665, 107.59269313998, None, None, None, None, None, None, None, None, None, 99.5172798190008, None, None, 83.2353037960173, None, 117.004700631008, 86.0076385580091, 83.8904231920041, None, 95.4566690800156, None, 87.814864478012, None]"
CCNC12CC(C1)C2,"[82.6222275029957, 82.9905752859931, 93.3306685879971, None, None, None, None, None, None, 100.319863830043, None, None, 90.5577063170069, None, None, 105.385116478025, None, 106.417368783022, None, None, None, None]"
C1=CC2C3C=CC(C3)C2C1,"[None, None, None, None, None, None, None, None, None, None, None, None, 111.427400639, 111.835281489005, None, None, 112.433925075027, 112.477850705023, None, 103.797518708002, None, None, 83.5691385840305, None]"
CC(O)C(C)(C)C,"[None, None, None, 87.4289464430233, None, None, 99.3666776590243, None, None, None, 103.006229859002, 99.9722238440293, None, None, None, None, None, None, None, None]"
CCCOCC(C)O,"[None, 86.0440340799885, 86.3496309630017, 89.9822805639973, None, None, None, None, None, None, 98.220846225028, None, 94.2192213320366, None, 95.7258704410137, None, None, 101.480127971039, None, None, 106.084789013042]"
C1=C\CC/C=C\CC/1,"[None, None, None, None, None, None, None, None, 103.781203474008, None, 85.1203408320378, None, None, None, None, None, None, None, None, None]"