data/bde/test.csv

smiles,bde
CC,"[90.6656378650109, 99.8354268819912, None, None, None, None, None]"
NC1=NC(=O)CC(=O)N1,"[None, None, None, None, None, None, None, None, None, 106.039608365049, None, None, None, 111.997178811024]"
O=CO,"[None, 111.502701719006, 99.217330517009, 113.347578179003]"
NC(=O)c1ccccc1O,"[None, None, 107.42703076397, None, None, None, None, None, 121.925626208997, None, None, None, 108.065834926034, 112.476595687027, 110.705137780005, 113.670745314008, 92.0097621430148]"
CON,"[56.2863022820347, 56.2009610580362, None, None, None, 82.2112091080346, None]"
CCOC(=O)[C@](C)(O)CC,"[90.7836095570073, None, 102.04488607104, None, None, None, None, None, 91.6420418689801, 101.56233165001, None, None, 96.4851563310228, None, 101.474480390017, None, None, 108.82010074402, 98.6249620210422, None, 100.63612836603, None, None]"
C[C@H](O)CN,"[None, None, None, 90.6957582969972, 101.123075350013, None, None, None, 105.550151345, 93.2384247649982, None, 99.2185855350059, None]"
COc1cc(O)cc(O)c1,"[69.7099748099938, 102.388133494029, None, None, 113.151167862036, None, None, None, None, None, 96.9639456980268, None, None, 115.160451680028, 89.5900874390244, 114.563063112038, None, None]"
Cc1ccccc1CN,"[101.256107257998, None, None, None, None, None, 93.3231384800161, 74.9063768390363, None, 89.3372013120208, None, None, 110.63234673601, 111.090428306031, 111.140629026011, 110.548888039007, 78.0138014070025, None, 99.0667283570326, None]"
C[C@]1(CO)CO1,"[None, None, 94.600119295038, None, None, None, 98.1053845690342, None, None, 90.5853167130442, None, 104.099978046059, 102.878845532039, None]"
C1=Cc2ccccc2C1,"[None, None, None, None, None, None, None, None, None, None, 114.132591938019, 114.209775545038, 111.407320351015, 111.05842534704, 111.194594800017, 110.97747668603, 79.7808667510355, None]"
C[C@H](O)c1ccccc1,"[None, None, None, None, None, None, None, None, None, 101.780077272995, None, None, None, 104.404319911004, 110.959278925005, 110.955513871015, 111.297506276007, None, None]"
NCCc1ccn[nH]1,"[90.1247251069943, 73.9105200559824, 113.158697969981, None, None, None, None, None, 99.1608547070089, None, 92.0580803359998, None, 87.8110994240215, None, 118.730350381003, 115.001064394002, 109.017138570022]"
OCC1CCC(CO)CC1,"[95.3211271360011, 85.2489801769983, None, None, None, None, None, None, None, None, 103.326259449015, 94.1589804680104, None, 96.4625660070085, None, None, None, None, None, None, None, None, None, None, None, None]"
O=COO,"[None, 82.5833219450226, 49.9660316339762, None, None]"
O=C1CCC(=O)O1,"[None, None, None, None, None, None, None, 93.2741927780327, None, None, None]"
c1ccoc1,"[None, None, None, None, None, 118.415968371994, None, 117.989262252002, None]"
COCCC#N,"[86.3057053330056, 86.724881345053, 80.2552635550148, None, None, 96.153831579039, None, None, 94.6647527220175, None, 93.1273556719754, None]"
CCCCCCCO,"[89.1395359769848, 87.4082386459685, 87.855652563016, 86.3571610709827, 87.7778414469985, 85.4679808179804, 94.7375437660121, 100.06070261302, None, None, 96.9852810040086, None, 97.2387946400106, None, 96.8729568930068, None, 95.7390481299804, None, 97.1565909610041, None, 93.1788114100238, None, 103.394030421022]"
CCCNCCN,"[89.3836369780819, 82.0474292590558, 82.5808119090646, 84.5875856910631, 75.0870994310794, 87.7740763930793, 100.153573945071, None, None, 97.2180868430985, None, 91.8943004870923, None, 92.7000220430912, 90.1742983180832, None, 90.4798952010964, None, 100.631735803076, None]"
C=COCCCC,"[None, 103.048900470966, 67.7195162619898, 88.672041771988, 88.5823079849649, 89.1464385759674, None, None, 108.444850362004, 96.3182389370162, None, 98.3438379890029, None, 96.9582981170054, None, 100.318608812011, None, None]"
CC(=O)CO,"[88.6858469699888, None, 83.1380399009775, 91.7292656200096, 95.0450231759848, None, None, 78.6726858570154, None, 105.89967385801]"
NC(=O)N(CO)CO,"[102.204900866028, None, None, None, 94.5455260119975, None, None, 111.276170970025, None, 95.4786318949958, None, 112.849963542011, None, None, None]"
C1COC2(CCCC2)OC1,"[None, None, None, None, None, None, None, None, None, None, None, 99.4388411940205, None, 93.2076768240223, None, 97.1390207090128, None, 94.9132462859965, None, None, None, None, None, None, None]"
C1CCC2(CC1)NN2,"[None, None, None, None, None, None, None, None, None, 97.7238590969987, None, 97.7621371460091, None, 96.8905271449981, None, None, None, None, None, 85.0682575849909, None]"
c1cc2cc[nH]cc-2c1,"[None, None, None, None, None, None, None, None, None, None, 113.806287258022, 116.087282473006, 112.346073814999, 114.283194097995, 74.2788678390155, 112.01286653602, 116.313813222005]"
C1=NCN=C2C=NN=C12,"[None, None, None, None, None, None, None, None, None, None, 103.084668484018, 57.6912949330188, None, 112.871298848029]"
c1ccc2cnnc-2cc1,"[None, None, None, None, None, None, None, None, None, None, None, 106.283709366039, 108.358254120044, 107.122061390027, 114.18467518503, 109.770149370011, 108.154313695024]"
C1C[C@@H]2CCO[C@H](C1)C2,"[None, None, None, None, None, None, None, None, None, None, 92.6291135260206, None, 95.6788072660255, None, None, 96.0358598870158, None, 89.2851180650096, None, None, 95.9298108659982, None, 100.39955747302, None]"
C1C[C@@H]2CC[C@H](CN1)C2,"[None, None, None, None, None, None, None, None, None, None, 90.946134388025, None, 96.6050105500413, None, None, 94.2825997410193, None, 94.2054161340358, None, None, 89.3585366180383, None, 93.491938401018, 97.3542562960401, None]"
C1CCC[C@@H]2C[C@@H]2CC1,"[None, None, None, None, None, None, None, None, None, None, 93.9029567960504, None, 93.8803664720361, None, 96.6702714860192, None, 94.7689192160399, None, None, 107.229365429041, None, None, 94.7965296120415, None, 96.6683889590239, None]"
c1cccnccncc1,"[None, None, None, None, None, None, None, None, None, None, 89.003994033006, None, 90.9988451439989, 74.3453837930259, 84.8480019260119, None, None, None]"
Cc1ccc(O)c(O)c1,"[103.331279521038, None, None, None, 113.822602492017, None, 114.032818007021, None, None, 88.9337130249337, None, None, 111.975215996044, 111.626320992033, 77.5055191170373, 78.3614413930165, 111.803906039048]"
CCC[C@H](N)C(=O)O,"[88.9594408940115, 88.4969667609663, None, None, None, None, 110.681292437993, 100.83755875502, None, None, 96.6765465760033, None, 97.2946429410123, None, None, 100.538236961991, None, None]"
C1=CC2C=CC1CC2,"[None, None, None, None, None, None, None, None, None, None, None, 104.763255058954, None, None, None, None, None, None, None]"
C/C=C/[C@H]1CCC[C@@H](C)N1,"[101.41235699896, None, None, None, None, None, None, None, None, None, 86.9997302870012, None, None, 106.290611965021, 108.073365034015, None, 99.2681587460234, None, 97.4063395430156, None, 99.15646214402, None, None, 100.821871030024, None, None, 95.5470303760015]"
O=C(O)CCCO,"[None, 109.30391018294, 92.5625975720102, 84.1571145170085, 84.6572391900299, 93.6619933399454, 109.691083236032, 88.8740996700129, None, 96.5843027530222, None, 88.289261282027, None, 104.635870732026]"
Nc1ncnc(N)n1,"[115.211279909006, None, None, None, None, None, None, None, 111.097958414012, None, 105.327385650028, None, None]"
CC1=CC=CC(C)(C)[C@@H]1C,"[102.782209145962, None, None, None, None, 64.4470568270123, None, None, None, None, 80.7522506830085, None, None, 110.216308269026, 109.465179995996, 109.40305660501, None, None, None, None, None, None, None, 99.597600971012, None, None]"
CC(C)=CC(=O)N(C)C,"[None, None, None, 95.7911313769916, None, 88.0313550830361, 88.6061533270117, None, 86.6960159310189, None, None, None, None, None, 105.504343188009, 90.6976408240103, None, None, None, None, None]"
O=CC[C@H](O)[C@H](O)CO,"[None, 83.5998865250599, None, None, None, None, None, 95.9856591669998, 88.1110487260489, 89.2386823990198, None, None, 105.280949984038, None, 106.419878819016, 89.3409663660113, None, 104.043502236023]"
C=C1C=CC=CC=C1,"[None, None, None, None, None, None, None, None, 112.027299243019, None, None, 106.332027559024, 107.419500656025, None, None, None]"
CC1(C)C(=O)CCCC1=O,"[None, None, None, None, None, None, None, None, None, None, 100.026817127034, None, None, None, None, None, 89.6258554520411, None, 97.1101552950143, None, None, None]"
NC[C@H](O)C(=O)O,"[92.4402333170337, None, None, None, None, 112.763994809014, 100.152946436037, None, 93.5785346430134, None, None, 105.09018724802, None]"
CCC(=O)C(C)C,"[84.2273955249737, 82.9522972369827, None, 81.6113105039798, 79.0931168869527, None, 100.543257034014, None, None, 89.1903642059992, None, 85.9141397169955, None, None, None, None, None, None]"
CC1CCC(=O)CC1,"[88.938105587994, None, None, None, None, None, None, None, 100.272173146057, None, None, 95.826899389937, None, None, None, None, None, None, None, None]"
CC(=O)C(O)(O)C(=O)O,"[92.4565485511352, None, None, 80.8645747941529, None, None, None, 110.218190796093, 94.219848841249, None, None, None, None, None]"
CNC(N)=O,"[None, 95.6932399729891, 99.4413512300141, None, 93.4567978969997, None, None, 101.960799865002, None, None]"
CCN(C=O)CC,"[82.5356312609646, 93.6569732679937, 95.4980846739824, None, None, None, 100.299156032989, None, None, 91.2567513429898, None, 92.8518792209932, None, None, None, None, None]"
CNNc1ccccc1,"[64.1747179210221, 56.2210413459855, 82.4201696049708, None, None, None, None, None, None, 92.4452533890211, None, None, 74.9477924330031, 73.4562035400237, 111.485131467033, 110.669369767024, 112.051144585031, None, None]"
CCCCCC(C)(C)O,"[89.2706853580104, 87.4734995819821, 86.4826628709869, 88.0219424479886, 83.5126627739947, 85.4234276790216, None, 96.4650760430022, 100.093960590007, None, None, 96.8189911190004, None, 97.2287544960359, None, 94.9151288130274, None, 97.1992615730034, None, None, None, None, None, None, None, 104.180299197999]"
CC(C)(N)CC(=O)O,"[82.3636937950063, None, 85.5677547490139, 76.9294658549936, 95.1931153000033, None, 110.440956490994, None, None, None, None, None, None, 99.0667283569969, None, 93.4718581129974, None, 111.629458536989]"
CC(=O)CC(=O)CC(C)=O,"[86.4004591919804, None, 78.5032584270152, 79.9126436409525, None, None, None, None, None, 95.213195588024, None, None, 90.0701318240252, None, None, None, None, None, None]"
CC/C=N/O,"[75.7058233049976, 99.5524203229834, None, 62.7339572570035, 100.575887502003, None, None, 83.2390688500078, None, 103.546515108012, 82.4565651270037]"
CCCOC(C)C,"[90.1617481380079, 84.7074399100101, 86.0013634680249, 86.2442094510182, 85.4127600260129, None, 100.009874384041, None, None, 98.3570156779696, None, 92.9089825400274, None, 93.0357393580284, None, None, None, None, None, None]"
C=C(C)COCC(=C)C,"[None, 100.453523247027, 94.6164345290325, 73.6400636770232, None, None, None, None, 110.521277643041, None, 88.6965146230332, None, None, 81.9595779990279, None, None, None, None, None, None, None, None]"
C=CC#CC,"[None, 136.677107780975, None, 125.151649978003, None, None, None, 86.9658448009975, None, None]"
C1CCC2(C1)CNC2,"[None, None, None, None, None, None, None, None, None, 94.7927645580153, None, None, None, 94.0341061770046, None, None, None, 93.7285092939914, None, 93.0878226050039, None, None]"
O[C@@H]1CCCCO1,"[None, None, None, None, None, None, None, 108.264755278995, None, 99.7136901360043, None, 98.149937707993, None, 98.646297327024, None, 95.5991136230127, None]"
CCC1OCCCCCO1,"[90.6668928830523, None, None, None, None, None, None, None, None, None, 100.224482462034, None, None, 98.4687122800443, None, 94.4137491220449, None, None, None, None, 96.7531026740241, None, None, None, None, None]"
CC(=O)OC=C1C=CC=C1,"[97.6793059579685, None, 68.552848214026, 107.978611175004, None, None, None, None, None, None, 96.8905271450338, None, None, None, 116.005078794035, 114.423128605034, None, None]"
O=C1C=CC(=CNO)C=C1,"[None, None, None, None, None, 89.2964132269811, 37.9724521170091, None, None, None, 112.491655903024, 106.763126242005, 100.604125407003, 62.9717831679916, 68.9613565729934, None, None]"
CC(C)=COC=C(C)C,"[101.988410261004, None, None, 72.1409446760271, None, None, None, None, 85.6750587880284, None, None, None, None, None, 107.843696740024, None, None, None, None, None, None, None]"
Nc1cccc2nonc12,"[111.170749458042, None, None, None, None, None, None, None, None, None, None, 89.2330348180341, None, 112.856866141029, 110.475469486014, 114.775788663036]"
CCCC[C@@H]1OCOO1,"[None, 87.8638101799954, 90.2508544159969, None, None, None, None, None, None, 100.068860229999, None, None, 97.2858578150344, None, 97.1892214290287, None, 98.3526231150163, None, None, None, None]"
C#Cc1ccc(OC)cc1,"[None, 140.001650462981, None, None, None, 102.566346050007, 67.9673823170061, None, None, None, 126.253555782021, 112.021024153, 113.37330604801, 96.8171085920051, None, None, None, None]"
C=CCC#C[C@H](O)CCC,"[None, 87.9121283730161, 109.807172401025, None, None, None, None, 90.3663160719908, 88.494456725044, 109.814702509041, None, 106.642644514024, 76.9846866470325, None, None, 104.879344224017, 98.6331196380216, None, 96.3565169860266, None, 100.194362030039, None, None]"
CC1(C)CC[C@@H]2CN21,"[86.3621811430057, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 97.0323441790324, None, 95.596603587019, None, None, 103.068353250024, None]"
CN1CCc2ccccc21,"[72.3681029339886, None, None, None, None, None, None, None, None, None, None, 89.8467386200184, None, None, None, None, 84.6716718969934, None, 110.966181524023, 111.81520120102, 110.764123625998, 111.654558896997]"
C=C[C@H](O)CN1CC1=C,"[None, None, None, None, 72.9887093350269, None, None, None, None, 109.638999989021, None, 107.324746797014, None, 106.778813967037, 96.5303369790158, None, 100.537609453029, None, 109.032198786019, None]"
C[C@]1(C=O)CO1,"[None, None, None, None, None, None, 99.254981057021, None, None, 90.5056230700314, 103.337554611022, None]"
O=c1cnn2cn[nH]c2n1,"[None, None, None, None, None, None, None, None, None, None, None, 109.728733776044, 120.089534875032, 97.6893461020502]"
CC(C)N(N)C(C)C,"[77.5500722559962, None, 57.3273397130103, 58.2522879790292, None, None, None, None, None, None, 88.9788936730337, None, None, None, 74.8680987900259, None, None, None, None, None, None, None, None]"
C/C=C(/C)CC,"[100.57400497499, None, 97.5236837260047, 95.9367134649807, None, 85.0676300760103, None, None, None, 86.9244292069951, None, None, None, None, 99.9421034120161, None, None]"
CC(C)C#CC(C)C,"[None, None, 121.259839160002, None, None, None, None, None, None, None, 84.8818874120334, None, None, None, None, None, None, None, None, None, None]"
CC(=O)CCCC(C)C,"[84.8222740570056, None, 83.7599013199769, 82.2074440539728, 87.6479470840054, 85.6179554689942, 86.7499817049897, None, 94.9559168979958, None, None, 89.8799965970058, None, 96.8936646899902, None, 97.2350295859844, None, 94.2669120159875, None, None, None, None, None, None]"
CCCCCCC/C=N/O,"[89.2317798000016, 87.5682534409926, 87.761526213004, 87.9886844710012, 88.3564047450002, 74.3880544049895, 99.9427309209967, None, 62.6429684520014, 100.112785860031, None, None, 97.1007426600381, None, 97.0630921200262, None, 97.2243619330114, None, 97.4941908030435, None, 97.6786784490057, None, 83.7862566980174, None, 103.287353891006, 82.4484075100065]"
C#CC1CCCC1,"[None, 120.709513766965, None, None, None, None, None, 131.382186838985, 83.2258911610054, None, None, None, None, None, None, None, None]"
N#CC#Cc1ccccc1,"[None, None, None, None, None, None, None, None, None, None, 112.737011922011, 111.689071892017, 111.520899480014, None, None]"
C=C1C=CC(=O)N=C1,"[None, None, None, None, None, None, None, None, 111.337666852048, None, 109.644020061044, 112.587037271033, 100.229502534022]"
CCOCC[C@H](O)CC,"[88.3262843129692, 87.7790964649953, 87.2042982210197, 88.8904149040074, None, None, None, 90.6882281889984, 101.429299742024, None, None, 94.3033075380027, None, 94.2706770700137, None, 99.4608040090007, None, None, 107.865659555004, 98.6707701780335, None, 99.9107279620062, None, None]"
Cc1ccnc(C)c1N,"[103.953768449, None, None, None, None, 99.3434598260116, None, None, None, 90.4955829260211, None, None, 111.902424952049, 106.823367106032, 90.750979089054, None, None, 91.1940004430412, None]"
C1CC[C@@H]2CCCN=C2C1,"[None, None, None, None, None, None, None, None, None, None, None, 97.523056217042, None, 97.8192404650432, None, 97.3498637330512, None, None, 96.8396989160194, None, 97.9447422650474, None, 83.8144946030174, None, 88.4473935500202, None]"
CC(C)[C@H](C#N)CC#N,"[90.9178964829893, None, None, None, None, None, None, None, None, None, None, 97.8092003209972, None, None, None, None, None, None]"
COC(=O)CNC(C)=O,"[None, 100.292253434006, None, 85.4020923730041, 91.712322876981, 97.952272372957, 90.1661407009968, None, 98.9286763769887, None, None, 79.6892504369814, None, 108.7686450059, 97.4283023579958, None, None]"
C=Cc1cccnc1,"[None, 115.586530290986, None, None, None, None, None, None, 109.056671636922, None, 101.705403702005, 109.811564964013, None, 106.368423081003, 105.938579416018]"
CC[C@]1(C)CCOCO1,"[88.0194324119949, None, None, None, None, None, None, None, None, 99.1476770180422, None, None, 95.2721814340177, None, 98.9468741380141, None, None, 98.4367093210181, None, 93.9619426420441, None, 93.2158344410374, None]"
CC(=O)c1c(C)n[nH]c1C,"[83.4354791670469, None, None, None, 106.525927840034, None, None, None, 110.213170723998, None, 95.8187417730289, None, None, 91.0007276710298, None, None, 105.113405081033, 89.6999015140325, None, None]"
C[C@H]1CN(C)C[C@@H](C)N1C,"[None, None, None, 82.1804611670409, None, None, None, None, 79.2060685069886, None, 99.5185348370333, None, None, None, 91.6037638200411, None, 91.8968105230146, None, None, 91.6181965270403, None, None, 99.5630879760278, None, None, 91.9947019270172, None, None]"
C=CC(=C)CCCC,"[None, 110.926020948018, None, None, 77.5701525440168, 87.0223206110155, 89.2386823989842, 108.796882911043, None, None, 110.81808940004, None, 88.2058025850237, None, 96.6332484550413, None, 97.0863099530389, None, 100.127846076029, None, None]"
NNC(=O)C[C@H](N)C(=O)O,"[84.952168419963, 86.7819846640515, None, 91.0879514220236, None, None, None, None, 111.666481568003, 83.854655179023, None, 82.8267954369786, 91.4468865700448, None, None, None, None, None]"
C=CCc1cccc(O)c1,"[None, 88.9977189430218, 87.7627812310008, None, None, None, None, 113.006840792008, None, None, 109.928281638004, None, 106.001957825001, 78.1480883330201, None, 112.044869495011, 110.99190939303, 112.304030711998, 89.0548222620203, 112.079382489995]"
C/C(=N/O)c1ccco1,"[100.805555795958, None, 64.9120409959797, 119.519129194009, None, None, None, None, None, 90.1353927600387, None, None, 81.344619179011, 117.679900315016, 118.399025628984, 117.640994757043]"
C[C@H]1CN(N=O)C[C@@H](C)O1,"[None, None, None, 46.0943011040135, None, None, None, None, None, None, None, None, None, None, 90.5401360650156, None, 90.5727665330402, None, None, None, None, None]"
C=C(C)[C@@H]1CCC=C(C)C1,"[None, 97.9918054399999, None, None, None, None, None, 100.555807214018, None, None, 109.441334654021, None, 88.1311290140339, None, None, None, 97.848105879006, None, 83.3093498580087, None, 108.424770074019, 88.2183527650277, None, None, 85.1535988090251, None]"
CC1CCCCCCC1,"[84.4137656980025, None, None, None, None, None, None, None, None, 101.306307978014, None, None, None, None, None, None, None, None, None, 92.343596931028, None, None, None, None, None, None, None]"
CC(=O)/C(C)=C(/C)O,"[None, None, None, 103.661976764023, None, 109.563071400034, None, 94.9414841910322, None, None, 88.4524136220075, None, None, 90.1027622920141, None, None, None]"
CC(=O)C(C(C)=O)C(C)C,"[None, None, 73.5390347280285, None, None, None, 77.7194996860321, 87.4728720730194, None, None, None, None, 90.0098909600346, None, None, None, 95.3462274960448, None, None, None, None, None, None]"
CC[C@H](C)CCC(C)(C)O,"[88.4109980279694, None, None, None, 87.3254074579993, None, 85.1228508679958, None, 96.5924603700016, None, None, None, 96.2197200240153, None, None, 99.1250866940279, None, None, 94.0924645139999, None, 95.8620398940266, None, None, None, None, None, None, None, 104.161473928011]"
OCCC[C@@H]1CCCNC1,"[None, 85.4353503499915, 88.0790457670227, None, None, None, None, None, None, None, 103.85713206303, 93.5251963780054, None, 95.9787565680173, None, 95.6455492890025, None, None, 97.6799334670026, None, 98.6927329930137, None, 90.4867978000076, None, 94.7871169770296, 91.5742708970086, None]"
C=CC(=O)C(C)C,"[None, 94.0516764290316, None, None, 78.2503723000473, None, 108.281698022024, None, 104.916367255031, 85.7214944540181, None, None, None, None, None, None]"
ON=c1ccn(O)cc1,"[65.5351574330116, None, None, None, None, 32.6172903110107, None, None, None, 80.4836768310089, 114.869915013012, 112.273910280003, 64.4953750199973, None, None]"
OCCNc1ccncn1,"[None, None, 86.932586824028, 103.808186361047, None, None, None, None, None, None, None, 91.8666900910193, None, 88.9864237810147, None, 97.1446682900342, 111.569845182033, 105.675025636042, 106.401681058026]"
C=CC(=C)CCCC(=C)C,"[None, 111.513369372033, None, None, 77.9504229980198, 76.0616209080088, 97.1729061949986, None, 98.3664283129815, 108.029439404019, None, None, 110.819344418002, None, 89.0221917940314, None, 96.6652514140319, None, 86.3992041740192, None, 110.301649493025, None, 87.9121283730161, None, None]"
C#C/C=C/C=C/C=C/C,"[None, 139.406144421987, None, 120.210644111976, None, 118.019382683979, None, 102.826134775993, 122.200475151017, 100.813085904011, 108.754212299008, 108.874066517991, 108.272285387012, 92.1685219200063, 106.979616846994, 77.1559966039924, None, None]"
CCCCOC#N,"[89.495961088941, 89.4099923560154, None, 68.392833419002, None, None, 100.551414651029, None, None, 97.0605820840325, None, 97.6328702920501, None, 97.9459972829729, None]"
CN1CNC(=O)NC1,"[81.7110844350132, None, None, None, None, None, None, None, 94.4915602380268, None, None, 89.8793690880074, None, 106.614406609024, None, None, None]"
C#CCOC(=O)CCC,"[None, 120.302887934992, 79.0843317610106, 101.271167473996, None, 94.4444970630029, 84.9408732579915, 89.6026376189927, 132.012833384034, 86.029601373025, None, 92.3473619850185, None, 97.7408018400272, None, 100.219462390011, None, None]"
C1C[C@@H]2CCN[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, 98.1003644970112, None, 97.4339499390172, None, None, 97.239422149009, None, 91.210315677, None, 92.8066985730002, None, 98.4724773339991, None]"
OCC12CCC(CC1)C2,"[94.5141505620054, 94.4714799500061, None, None, None, None, None, None, None, None, 103.355124863013, 93.1304932170388, None, None, None, None, None, 105.544503764015, None, None, None, None, 102.498575078036, None]"
C[C@@H]1CCCCNC1=O,"[None, None, None, None, None, None, None, None, None, 101.117427768991, None, None, None, 96.4744886780141, None, 97.1772987579875, None, 98.2741844900004, None, 92.4188980110163, None, 106.795129200996]"
CCC=C1CCCCC1,"[74.1621511649891, 98.1838231939788, None, None, None, None, None, None, None, 99.9383383580078, None, None, 82.513040936986, None, 106.104869300991, 84.6384139200061, None, 97.7922575780043, None, 97.5299588159889, None, None, None, None, None]"
ONC1CCCCC1,"[65.2521508740128, 71.3465182819996, None, None, None, None, None, None, 71.7336913350209, 80.3311921440371, 92.4276831370298, None, None, None, None, 98.0325935250396, None, None, None, None, None]"
C#CCC#N,"[None, 113.637487337003, None, None, 132.504800440004, 83.3382152720071, None]"
CCO[C@@H]1CC(=O)C1(C)C,"[87.9585640389702, 84.9622085639733, None, None, None, None, None, 80.2282806680116, None, None, 101.380981549004, None, None, 94.0209284880022, None, None, 94.1489403240357, None, None, None, None, None, None, None]"
CCc1cc(O)ccc1O,"[79.2430915380378, 102.035473435992, None, None, 111.893639826036, None, None, None, 111.989021194009, None, 99.1068889330382, None, None, 87.5619783510084, None, 111.625065974036, 83.0206957180241, 112.133975773035, 111.486386484994, 81.1362861910377]"
C=C[C@@H]1OC[C@H](C)O1,"[None, None, None, None, None, None, None, None, 110.134732099018, None, 108.447360397998, None, 94.681067956012, None, None, 101.632612658011, None, None]"
N#CCC[C@H](N)C#N,"[None, None, 84.6308838119537, None, None, None, None, 93.0395044119832, None, 100.933567631992, None, None, 102.710045611001, None]"
CN(C)C(=NC#N)N(C)C,"[82.6435628089775, None, 95.7428131840066, None, None, None, None, None, None, 91.9526588239806, None, None, None, None, None, None, None, None, None, None, None]"
C=CC[C@H](C)C(C)=O,"[None, 99.3277721010155, None, None, None, 84.8599245970175, None, 109.48024021203, None, 105.899673858045, 84.0322402260384, None, None, 100.011129402038, None, None, 94.8850083810321, None, None]"
O=C1NC[C@@H]2CCCC[C@H]12,"[None, None, None, None, None, None, None, None, None, None, None, 108.333781269035, 92.7508502720342, None, None, 96.9695932790125, None, 97.8173579380123, None, 98.0131407460174, None, 97.6159275490215, None, None]"
CC(=O)NC(CO)CO,"[None, None, 101.613159879024, 101.465695264004, 83.6532247900322, None, None, None, 97.1258430200104, None, None, 108.951877634008, 91.8390796950177, None, None, None, None, None, None]"
CCCc1ccc(N)cc1,"[89.4131299010431, 75.8463853210172, 101.765017056997, None, None, None, 105.508108242035, None, None, None, 100.051917487042, None, None, 97.3028005580273, None, 86.9281942610391, None, 110.499314828025, 111.573610236059, 91.3885282330495, None, None, None]"
C1CCC2(CC1)OO2,"[None, None, None, None, None, None, None, None, None, 97.9334471030046, None, 97.885756419018, None, 97.5067409830118, None, None, None, None, None]"
COC(=O)[C@@H]1CNCCN1,"[None, 101.975232572002, None, None, None, None, None, None, None, None, 98.4900475860261, None, None, None, 91.8189994070327, None, 93.4906833830212, 91.8064492270288, None, 91.0490458640148, None, 95.5131448900157]"
C=CC(=O)OCCCO,"[None, 104.497818752018, None, None, 94.622709618981, 88.6444313759864, 87.1679026990046, 95.3826230179886, 110.788596477008, None, None, 96.7782030339964, None, 98.7856043249933, None, 93.3300410789987, None, 103.230250572008]"
COc1cc(CN)on1,"[73.321916614006, 108.340683868017, None, None, 102.910848491029, 75.672565328028, None, None, None, 98.4065888890584, None, None, 120.747164307048, 78.8665861380253, None, 99.4306835770411, None]"
C#C/C=C/COCCCC,"[None, 138.855191519987, None, 99.3102018489886, 68.6632897979612, 87.1603725909879, None, 88.5590901519878, 88.9889338170083, 127.585129880012, 101.575509339012, 110.144144733994, 75.7522589710052, None, 93.9230370839997, None, 98.2685369090146, None, 96.7832231060194, None, 100.30480361401, None, None]"
O=C(O)CC[C@H](O)C(=O)O,"[None, 111.62318344697, 97.3473536969862, 90.3117227889859, None, None, None, None, 112.784075096964, 113.574108927966, 92.2940237199748, None, 97.5939647340056, None, None, 115.128448720966, None]"
CC(=O)CC(C)(C)OO,"[84.6948897300418, None, 83.9538016009867, 80.7440930660291, 85.5614796589941, None, 72.3235497950297, 45.3544679930266, 93.8966817060305, None, None, 91.468849385025, None, None, None, None, None, None, None, None]"
CCOC(=O)CN=C=O,"[90.9869224730647, 98.9506391920046, 101.733641607041, None, 85.8921769020152, 88.6576090650244, None, None, 101.629475113018, None, None, 96.6338759640397, None, 88.0100197770187, None]"
CCO[C@@H]1CCCC[C@@H]1O,"[87.1534699919697, 85.3355764189937, None, None, None, None, None, None, None, None, None, None, None, 93.4316975370274, None, None, 98.4241591410141, None, 97.9535273910252, None, 98.2007659370074, None, 98.3909011640267, None, None, 103.755475605001]"
CCCC(CCC)CCC,"[88.3250292950081, 85.8281709839628, 84.5825656189687, None, None, None, None, None, None, 100.049407451013, None, None, 96.1287312189953, None, 95.457296589014, None, 93.9230370839997, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC[C@@H]1OCCC1=O,"[89.9778880010084, None, None, None, None, None, None, None, 99.6892172850304, None, None, 97.198634064005, None, None, 92.8493691850352, None, 91.2222383480056, None]"
COC(=O)CCN,"[92.9296903369751, 100.890269510994, None, 93.9845329660228, 78.3068481100117, 86.7393140520166, 98.1919808110296, None, None, 92.8776070900352, None, 90.9417418250361, None, 99.6628619070256, None]"
Cc1ccc(CCN)cc1,"[102.75522625903, None, None, None, 101.586176991985, 70.5891149190214, 86.9294492790359, None, None, None, 89.47086072904, None, None, 110.728355613017, None, 87.9786443270265, None, 89.2826080290159, None, None, None, None, None]"
Cc1nc2c([nH]1)CCCC2,"[109.075496907053, None, None, None, None, None, None, None, None, None, None, 88.2672984670468, None, None, None, 84.8762398310477, None, 97.726369133028, None, 97.4678354250387, None, 88.0194324120306, None]"
COC(=O)C(=O)C(=O)OC,"[None, 86.7876322449659, None, 76.9846866469612, None, None, None, None, None, 98.5954690981166, None, None, None, None, None]"
CC[C@@H]1CCCC(=O)O1,"[91.0722636969919, None, None, None, None, None, None, None, None, 100.108393297007, None, None, 98.3651732950203, None, None, 96.7763205070011, None, 95.6932399730247, None, 90.5263308670148, None]"
C#COCCCC,"[None, 116.727969161994, 54.6303060310067, 89.8850166689931, None, 89.2543701239802, 123.54146188402, 96.6828216660232, None, 97.8255155550274, None, 96.9212750860275, None, 100.408970108032, None, None]"
NC(=O)N1C(=O)C=CC1=O,"[104.922642344979, None, None, None, None, None, None, None, None, None, 115.169864315004, None, 117.117652251009, None]"
C=CC(C)(C)CC,"[None, 96.1776769209787, 72.913408255003, None, 70.7234018449677, 89.6515833209761, 108.595452522016, None, 105.619177335004, None, None, None, None, None, None, 97.2783277070178, None, 99.1244591850295, None, None]"
C=C[C@H](CC)CCC,"[None, None, None, None, None, 88.0326101009973, 88.9211628450368, 109.43129451001, None, 106.320104888018, None, 97.1340006370255, None, 99.8711948950347, None, None, 97.3504912420139, None, 96.8491115510314, None, 99.9910491140174, None, None]"
C=C[C@H](C)CCC,"[None, None, None, None, 88.2070576029849, 88.9719910739798, 109.430039492014, None, 106.471334557029, None, None, None, None, 97.4797580960086, None, 96.8070684480305, None, 100.049407451013, None, None]"
CCC(C)(C)OO,"[89.5329841199902, 85.2935333159929, 87.7401909070222, None, 71.6496051290192, 44.6861709080374, 99.8724499130315, None, None, 96.8070684480305, None, None, None, None, None, None, None, 81.6784539670243]"
CCC(C)(OC)OC,"[90.0713868419863, 85.6562335180045, 87.6542221740252, 89.3177485329986, None, None, None, 99.5536753410159, None, None, 97.7684122360289, None, 100.29476347, None, None, None, None, None, None, None, None]"
C[C@H](O)/C=C/C=O,"[None, None, None, None, 97.2243619329757, None, 101.553546523996, None, None, None, 104.812200761009, 108.555291946011, 111.281818551011, 89.6716636089968]"
CC1(C)COC(=O)OC1,"[88.8866498499812, None, None, None, None, None, None, None, None, 101.229124371031, None, None, None, None, None, 95.5125173810173, None, None, None]"
C=COCCN(C)C,"[None, 101.18645375896, 66.1394485999841, 79.6472073340162, 79.2010484350012, 78.1951515080083, None, 115.797373314989, None, 108.554664437012, 95.4234111029926, None, 88.7981710809906, None, 91.8277845330106, None, None, None, None, None]"
C1CCN2CCCCN2C1,"[None, None, None, None, None, None, None, None, None, None, None, 99.0817885730302, None, None, None, 92.4038377950186, None, None, None, None, None, None, None, None, None, None, None]"
CN(C)c1ccc(C=O)o1,"[65.2326980949905, None, 107.368672427046, None, None, None, 109.246806864013, None, None, None, None, None, None, None, None, None, 118.604221072036, 118.645009156933, 88.8929249400011]"
CC(C#N)C#N,"[78.3363410330086, None, None, None, None, None, None, None, 83.8992083180176]"
C=CC(=O)NC(C)(C)CC,"[None, 97.7784523800035, None, None, None, 82.8795061929525, None, None, None, 109.359758484013, None, 108.394649641988, 107.782200858001, None, None, None, None, None, None, 98.350113078987, None, 99.2104279179908, None, None]"
CC(=O)NCCCCCN,"[88.9977189429862, None, 100.346846717011, 97.8757162750076, 82.7194913979998, 88.8841398139876, 87.7558786319826, 81.5228317350248, None, 97.4000644530314, None, None, 107.234385501028, 88.6381562860379, None, 92.9999713450117, None, 92.2921411930153, None, 92.9221602290298, None, 89.257507669008, None, 95.964323861018, None]"
C/N=N/C(C)C,"[52.7038534009838, None, None, None, None, 88.1819572430126, None, None, 80.4171608769985, None, None, None, None, None, None]"
COC(=O)[C@@H]1CCC(=O)O1,"[None, 102.740166042996, None, None, None, None, None, None, None, None, 98.705283172982, None, None, None, 97.9422322289824, None, 94.7500939459804, None]"
CC(C)(C)[C@H](N)CO,"[85.0149193199829, None, None, None, None, None, 96.6715265039803, 99.5128872560119, None, None, None, None, None, None, None, None, None, 99.597600971012, None, 91.9877993279989, None, 105.280949984002]"
CC(=O)NCCCN,"[88.8948074669606, None, 100.287233361983, 99.8812350389736, 84.8913000470096, 84.4325909679907, 88.6293711599887, 97.3046830849869, None, None, 109.031571277021, 90.1190775260086, None, 98.0445161960095, None, 91.0333581390188, None, 98.8025470679862, None]"
CC(C)Nc1ncccn1,"[None, None, 90.1711607730198, 110.082021343008, None, None, None, None, None, None, None, None, None, None, None, None, None, 103.255978441014, 104.634615714029, 115.055657677007, None]"
CC1=C(C)C(C)=C(C)C1,"[106.563578380045, None, 106.191465542986, None, None, None, None, None, None, None, None, None, 85.3914247200311, None, None, None, None, None, None, None, None, None, None]"
C[C@@H]1CC(=O)NN1,"[None, None, None, None, None, None, None, 101.271167473996, None, None, None, 95.5671106639865, None, 79.0862142880058, 76.0409131109898]"
OCCC1(CCO)COC1,"[95.3167345729766, 87.115191942995, 90.2219890019985, None, None, None, None, None, None, None, 102.919633617007, 90.7528616160136, None, 97.1383932000144, None, None, None, None, None, None, 94.917011339987, None, None, None]"
C=C(CC)C(C)=O,"[None, None, 77.9610906509572, 92.7891283209733, None, None, 108.653810859012, None, 85.6185829779926, None, 100.106510770011, None, None, 95.3550126219869, None, None]"
CCCC(=O)N=C=O,"[89.6578584108889, 83.8791280299256, 89.57941978598, None, 97.0116363820134, None, None, 100.309823686033, None, None, 97.7194665340098, None, 90.6769330270269, None]"
OCc1ccoc1,"[84.8116064039968, 105.82249025099, None, None, None, None, None, 103.828266649032, 85.383267103016, None, 118.811926551011, 117.785321827035, 117.986752216026]"
O=C(O)CN1C=CC=NC1,"[None, 108.864026374016, None, 59.6447304500092, None, None, None, None, None, None, None, 77.2664381880346, None, 106.105496810025, 115.265245683013, 99.4764917340324, 70.3305812110321, None]"
CC[C@H](C(N)=O)C(=O)O,"[91.141289686996, None, None, 104.34784410104, None, None, None, 111.581767853003, 100.364416969038, None, None, 97.4766205510165, None, None, 117.948474167016, None, 113.075866782047]"
O=C1N=C[C@H](CO)C(=O)N1,"[None, None, None, None, None, 96.9413553740125, None, None, None, None, 101.852240808027, None, 94.0466563569729, None, 103.617423624993, 116.987130378981]"
c1ccc(C[C@@H]2CO2)cc1,"[None, None, None, 99.2851014890163, None, None, None, None, None, None, None, 111.339549379008, 110.96743654202, 110.991281884031, 87.1421748300339, None, None, 102.811074560031, None, None, None]"
CC[C@@H]1C(=O)CC(=O)C1=O,"[90.238931745027, None, None, None, None, None, None, None, None, None, 100.477368589002, None, None, 97.7696672540257, None, None, 87.8060793520342, None]"
CC[C@H](O)[C@H](C)O,"[89.4846659269695, None, None, None, None, None, 98.8841232379942, None, None, 98.0602039210056, None, None, 103.943728305025, None, 100.34308166302, None, None, 103.744180442994]"
CCC1CCC(O)CC1,"[88.9236728809948, 86.4776427989995, None, None, None, 96.7662803629908, None, None, None, 99.2901215610036, None, None, 96.9915560939927, None, 95.7622659629931, None, None, None, None, 92.4502734610084, 103.547142617028, None, None, None, None]"
C[C@@H]1CC(=O)N[C@H](O)C1,"[None, None, None, None, None, None, None, None, None, 101.165745962012, None, None, None, 93.3557689480051, None, 107.598340721001, None, 104.336548938997, 99.7055325189892, None]"
Cc1ccnc(CCO)c1,"[103.138006749026, None, None, None, None, 101.780077272995, 80.0645008189971, 98.6983805739995, None, None, 90.9342117170194, None, None, 112.737639431009, 106.371560626031, 89.4012072300375, None, 92.6058956930079, None, 105.305422834976, 112.036711878031]"
O/N=C/C1CCCCC1,"[60.6932979890014, None, 97.0750147909961, None, None, None, None, None, None, 82.2049340180148, 101.790117417005, 79.4282066930341, None, None, None, None, 97.4621878440173, None, None, None, None, None]"
CC1=NCCN1C,"[105.272164858024, None, None, None, None, 75.8896834420149, None, 93.7900051760502, None, None, 84.3792527030183, None, None, None, None, None, None]"
Cc1cn(O)ccc1=N,"[107.442718489037, None, None, 42.3700351890352, None, None, None, None, None, 89.5863223850339, None, None, 113.39338633603, 67.4528249370211, 114.039093097041, 113.620544594028, 93.3269035340423]"
Cc1cc1=O,"[93.1543385590143, None, None, None, None, 92.3134764989971, None, None, 95.8099566470154]"
O=C1C=C[C@H](O)O1,"[None, None, None, None, None, None, None, 117.648524864988, 115.761605302008, None, 105.002963496991]"
CC[C@H](CO)ON=C(C)C,"[90.3399606940216, None, None, 97.6096524590017, None, 55.6117301070257, None, 99.4168783790046, None, 100.329903974018, None, None, 98.0263184350198, None, None, 92.3567746200304, None, 105.226356701033, 87.5456631170496, None, None, None, None, None]"
OCCNCCOCCO,"[97.6717758499518, 81.2793582428905, 87.4854222529163, 84.9691111629202, 80.897832770855, 87.6404169758817, 90.2483443798606, 85.3788745398844, 97.3247633729005, 105.480497845926, 92.6680190838867, None, 91.6432968869056, None, 94.6371423259089, 88.7260075459231, None, 95.3750929099006, None, 95.8450971509267, None, 94.0152809069095, None, None]"
CC(=O)n1cc(C)c(C)c1,"[90.2866224289779, None, None, None, None, None, None, None, None, None, 97.2218518970177, None, None, 117.01411326602, 88.9745011100091, None, None, None, None, None, None]"
CCCCNO,"[89.8021854810239, 87.9918220159933, 84.1972750930141, 70.5571119599952, 64.2537840550365, 100.201892138056, None, None, 97.5732569370222, None, 97.7646471820384, None, 94.2022785889724, None, 79.7319210490164, 72.1585149280184]"
COCC(CO)CO,"[84.0648706940273, 84.6948897300062, 86.2078139289674, 86.2165990550165, None, None, None, 95.5319701600039, None, None, 94.0987396040198, None, 97.4050845250188, None, None, None, None, None, None]"
CCOOC(=O)OCC,"[90.9969626170037, 77.1158360279868, 38.7104027009651, 80.0061424820017, None, None, 95.0782811529722, 91.2567513429898, 101.804550124004, None, None, 96.1268486920357, None, 96.7951457770249, None, 101.717953882009, None, None]"
OC[C@@H]1CN2CCC1CC2,"[94.8724582009925, None, None, None, None, None, None, None, None, None, None, 102.905828419006, 92.4195255200147, None, None, 96.7813405790241, None, None, None, None, None, 98.469339789007, None, None, None, None]"
CC1(C(=O)O)CCCC1,"[77.1516040410391, 89.3817544510153, None, None, None, None, None, None, None, 102.15783769104, None, None, 111.71228972503, None, None, None, None, None, None, None, None]"
N#CC1(C#N)CCCCC1,"[None, None, None, None, None, None, None, None, None, None, 99.8222491930156, None, 97.9792552600316, None, 97.9359571390339, None, None, None, None, None]"
CCC[C@H](C#N)NO,"[89.6848412980348, 90.2401867629882, None, None, None, None, 64.9402789009798, 99.65093923602, None, None, 97.373709074991, None, 98.9374615030022, None, None, 81.1745642400124, 74.6528632029986]"
Cc1ccc(N)nc1N,"[105.351858501002, None, None, None, 106.677157509008, None, None, 107.579515451013, None, 88.296791390008, None, None, 110.224465886041, 113.419741714035, 94.3246428440201, None, 94.0479113750411, None]"
COc1cc(N)ccc1N,"[53.8327420919872, 102.220588590953, None, None, 103.957533503026, None, None, None, 106.222213484016, None, 96.2316426950208, None, None, 111.361512194024, 84.9264405509923, None, 112.28520544201, 111.517134425988, 87.8663202160248, None]"
CC(C)=NOCC(=O)O,"[99.873704930957, None, None, 54.957238219966, None, None, None, 111.672129148989, 88.4837890719996, None, None, None, None, None, 85.7660475930126, None, 114.87870013899]"
CC(C)(C)c1ccc[nH]1,"[74.3805242969728, None, None, 105.002335987992, None, None, None, None, None, 100.066977703004, None, None, None, None, None, None, None, None, 116.77816988201, 117.404423864034, 117.760221467027, 92.1729144830309]"
CCc1coc(N)c1C,"[None, None, None, None, None, 112.110130431024, None, 110.282824223036, None, 99.8310343190647, None, None, None, None, 117.829247457031, 76.2693263870195, None, 87.5431530810203, None, None]"
CC(C)OCCOCCO,"[85.9235523519717, None, 85.900962027993, 85.8896668659859, 82.2777250619737, 86.4035967370081, 88.6274886329935, 85.4096224810208, 97.5293313069904, None, None, None, 93.304313210028, None, None, None, 94.047283866007, None, 95.0582008650229, None, 95.7472057470312, None, 94.1119172930222, None, 106.222213484016]"
CC(C)(C)N1CC(O)C1,"[80.4008456430396, None, None, 78.8935690249928, None, None, 99.4902969319976, None, None, 100.910977308013, None, None, None, None, None, None, None, None, None, None, 96.9683382610157, 102.078771557026, None, None]"
CNCC(=O)OC(C)(C)C,"[84.9145178799867, 80.2439683930077, 84.389292846993, None, 99.9464959749872, None, 88.1417966670426, None, None, 91.7945265560232, None, None, 97.0800348630191, 78.9268270020159, None, 102.172897907002, None, None, None, None, None, None, None, None]"
O=CC(=O)C1CC1,"[None, 73.7611729140027, None, None, None, None, None, 87.5080125770376, 102.148425056028, None, None, None, None]"
c1noc2c1CCCC2,"[None, None, None, None, None, None, None, None, None, None, 114.81657674804, 89.0083865960306, None, 97.726369133028, None, 97.8286531000195, None, 86.364691179035, None]"
N#Cc1ccc[nH]c1=O,"[None, None, None, None, None, None, None, None, None, 111.484503957999, 116.058417059008, 111.92438776703, 99.1702673420208]"
O=C(NO)c1cccnc1,"[None, 79.6867404009521, None, 102.159720218, None, None, None, None, None, None, 82.5149234640169, 77.2061973240083, None, 112.677398567019, 106.399798530995, None]"
C[C@@H]1O[C@H](O)[C@H](O)C[C@@H]1O,"[None, None, None, None, None, None, None, None, None, None, 100.831911174035, None, None, None, None, 105.854493210052, None, 106.394778459044, 100.565219849066, None, None, 105.176155981053]"
C[C@]1(C#N)CCCCC1=O,"[None, None, None, None, None, None, None, None, None, None, 102.17980050602, None, None, 98.7241084430058, None, 98.134249982997, None, 97.6134175129922, None, 90.6417925230086, None]"
NCCNC1CCCCC1,"[87.8500049820303, 74.1602686379939, 84.0171800100051, 82.4138945149866, None, None, None, None, None, None, 98.8583953690235, None, 90.6380274690181, None, 89.3585366180026, None, 93.6356379620119, 91.1689000830333, None, None, None, None, 97.624712675035, None, None, None, None, None]"
CC1(C(=O)O)OCCCO1,"[82.662388079037, 85.0789252379996, None, None, None, None, None, None, None, None, 103.08215844806, None, None, None, None, None, 100.299156033024, None, None, None]"
C/C=C/CO/C=C/C,"[102.003470477002, None, None, 48.4556174710086, 100.37696714897, None, 105.91536158297, 87.1126819070013, None, None, 106.517770223018, 108.573489707, 82.2457221030188, None, 107.999946481022, 111.006342099993, 86.4788978169964, None, None]"
C[C@@H]1CCCC[C@@H]1C(=O)O,"[None, None, None, None, None, None, None, None, 109.408076676998, None, None, None, None, None, 98.6243345120081, None, 97.3680614940052, None, 97.5883171530199, None, 97.3071931210162, None, None, 110.79800911202]"
N#CCCC=C1CCCC1,"[None, None, 67.2470019850057, 101.37847151301, None, None, None, None, None, None, 92.1911122440207, None, 83.2629141920189, None, 107.366789900015, 83.6670299879974, None, 96.6075205859993, None, None, None, None, None]"
CCCOC(=O)C=C(C)C,"[90.3550209100549, 87.447144204013, 93.9770028580061, 98.9035760170164, None, 105.856375737012, None, None, None, 100.214442318024, None, None, 98.045771214042, None, 95.6298615640421, None, 110.345575123021, 86.2027938570157, None, None, None, None, None]"
Cc1c(C)c(=O)[nH][nH]c1=O,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 79.5650036550097, None]"
CC(C)N(CCN)CCO,"[82.7150988350465, None, 74.3466388110227, 76.9200532200174, 72.1221194060389, 86.2090689470355, 78.1832288370028, 79.3761234460229, 96.1337512910183, None, None, None, 93.1725363200397, None, None, None, 91.4537891690274, None, 88.3739749970272, None, 100.215697336021, None, 94.5674888270134, None, 91.947638752029, None, 104.383612114021]"
C#CCN1CCCC1,"[None, None, 66.116230767007, None, None, None, None, None, 131.566674485019, 76.930093363992, None, 90.2928975189978, None, 96.025192234007, None, None, None, None, None]"
NC(=O)C1(C(N)=O)CC1,"[97.8606560590457, None, 95.9693439330054, None, None, None, None, None, None, 111.000067010045, None, None, None, 106.788226602049, None, None, None]"
CC(C)C1=C(O)CCC1=O,"[77.7075770150266, None, 106.308809726047, None, None, None, None, None, None, None, None, None, None, 87.5268378470258, None, None, None, 83.7348009600403, 86.8736009780342, None, 93.0765274430324, None]"
O=C(O)OC(=O)OC(=O)O,"[None, None, None, 94.5103855080149, None, None, None, None, None, None, None]"
C=C[C@H](C)[C@H](O)C=C,"[None, None, None, None, None, None, None, 109.275044769013, None, 106.786971584017, None, 100.592830244996, None, None, None, 104.728114555007, 108.202004379011, 109.297007583993, None]"
CC(C)OC(=O)[C@@H]1CN1,"[89.0485471720005, None, 95.9894242209903, 105.422767017965, None, None, None, None, None, None, None, None, 97.2400496580074, None, None, None, None, 103.656956692, None, 96.6351309820009]"
O=C(O)C1C2CCC1CC2,"[None, 110.350595195008, 98.9675819349975, None, None, None, None, None, None, None, None, 111.682169293035, 94.9803897490053, None, None, None, None, None, None, None, None, None, None]"
C=C1CCC(C)(C)CC1,"[None, None, None, None, 85.9549278019638, None, None, None, None, 110.287844294988, None, 84.8367067640048, None, 98.0602039210056, None, 99.2963966510234, None, None, None, None, None, None, None, None, None]"
CCC[C@H](CC)C(C)=O,"[89.3472414560311, 87.4408691139932, None, None, 89.1207107070323, None, 83.9927071589955, None, 99.0604532670484, None, None, 97.158473488035, None, 97.2720526170336, None, None, 97.0047337830308, None, 100.255230403028, None, None, 94.5254457240482, None, None]"
Nc1cccccc1=O,"[None, None, None, None, None, None, None, None, None, 91.3803706160344, None, 107.088175904005, 106.478237156011, 109.285712422021, 105.466692648033, 109.225471558031]"
CN(N)c1ncncc1N,"[56.1350726129528, 55.8859515400111, 82.9843001959733, None, None, None, None, None, 104.500956296903, None, 93.2164619500001, None, None, 77.9830534660445, None, 107.682426926967, 105.91347905601, 86.9438819860352, None]"
C/C=C/[C@@H]1C=CC(=O)O1,"[102.409468799975, None, None, None, None, None, None, None, None, 87.4873047800186, None, None, 106.220958466019, 109.182173436997, None, 114.750060794029, 117.354223144018]"
C[C@H](O)CNC(=O)[C@H](C)O,"[None, None, None, 102.700005466884, 100.238287659893, None, None, None, None, 100.686956594901, None, None, None, 104.303290961902, 93.3971845419005, None, 109.106244847904, None, 100.827518610903, None, None, 103.737905352903]"
CCCC1(C)COCOC1,"[88.3570322539986, 87.085071510964, 88.2742010658867, 89.1596162649698, None, None, None, None, None, None, 100.253975384996, None, None, 96.3533794409989, None, 97.2933879230154, None, 100.188086940019, None, None, None, None, 94.5072479630228, None, None, None]"
CCCC1=CC(=O)CCC1,"[89.330926222001, 73.1863746699915, 98.9675819349262, None, None, None, None, None, None, None, 99.4200159239967, None, None, 96.9909285849943, None, 83.2089484180125, None, 111.76249044501, 91.2391810909985, None, 97.4314399029879, None, 83.4191639330168, None]"
NC(N)=NO,"[107.999318972023, None, None, 67.1083224959991, None, None, None, None, 81.1419337720234]"
CN1C(C)(C)CCC1(C)C,"[75.8012046729886, None, 78.0520794560128, None, None, None, None, None, None, None, 87.8098444060247, None, None, None, None, None, None, None, None, 96.2404278210343, None, None, None, None, None, None, None, None, None]"
COc1cccc(=O)cc1,"[57.8293469129556, 96.7750654890043, None, None, None, None, None, None, None, None, 94.934581592014, None, None, 109.749441573028, 105.236396845008, 109.381721298993, 107.67552432802, 103.122946533029]"
C1CN2NN=NC2=N1,"[None, None, None, None, None, None, None, None, None, 79.8028295660514, None, 93.5063711080172, None, 63.3884491440454]"
C=CCNC1CCCCC1,"[None, 91.0139053599609, 69.2324404610224, 84.0598506219687, None, None, None, None, None, None, 109.549893710996, None, 106.861017646008, 75.533258330023, None, 94.6107869480111, 89.812853133997, None, None, None, None, 97.7533520199956, None, None, None, None, None]"
C=CC(=O)N[C@H](O)C(=O)O,"[None, 105.044379090957, None, None, None, None, None, None, 118.423498479993, 110.324239816968, None, 110.112769284002, 111.662716514013, None, 110.590303633009, None]"
NN1CCCC1=O,"[79.5637486369773, None, None, None, None, None, None, 81.3326965080411, None, None, None, 96.6194432570405, None, 93.8326757880495, None]"
CC(C)[C@@H]1CCC[C@H](N)C1,"[86.1193351600481, None, None, None, None, None, None, None, None, None, None, None, None, 94.5423884670411, None, None, None, None, 96.917510032037, None, 97.3109581750424, None, 97.8788538200354, None, None, 99.2807089260274, None, 97.2475797660241, None]"
CCCN(CCO)C(=O)O,"[91.9903093640996, 82.4659777621048, 94.8881459261312, None, 82.026093953074, 97.8656761311043, 100.365044478143, None, None, 99.8473495530949, None, None, 97.5500391041165, None, 93.5308439591338, None, 93.1537110501585, None, 91.367192927246, None, 109.403684114152, 112.261360100142]"
Cc1ccc(C(N)=O)cn1,"[100.432815449972, None, None, None, None, None, None, None, None, None, 90.6957582970507, None, None, None, None, 110.725218068025, None, None]"
C[C@@H]1OC(=O)[C@H](O)C1(C)C,"[None, None, None, None, None, None, None, 88.9349680430019, None, None, 100.921017452024, None, None, None, None, 107.373692499033, None, None, None, None, None, None]"
Nc1cc(C2CC2)ncn1,"[109.804662365031, None, None, 110.443466526988, None, None, None, None, None, None, None, 102.103244408035, None, 113.528928280045, 102.084419138011, None, None, None, None, 105.818097688037]"
Cn1ccc(C#N)c1,"[85.4560581470106, None, None, None, None, None, None, None, 93.7467070550168, None, None, None, None, 119.43002291602]"
C1=CCCC=CC1,"[None, None, None, None, None, None, None, 104.906954620019, 105.064459379014, 83.5735311470194, None, None, None, None, None, 73.6124532810215, None]"
CC1(C)CCCCCC1=O,"[77.8581791750387, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.2521011460327, None, 96.9972036750142, None, 97.0894474980309, None, 96.4970790020284, None, 91.5090099610306, None]"
CC[C@](C)(O)C(C)(C)C,"[87.2990520799945, None, None, None, None, 82.7966750050189, None, None, 98.7661515460424, None, None, 95.6430392530445, None, 98.5383657790468, None, None, 102.966696792031, 98.8678080040354, None, None, None, None, None, None, None, None]"
O=C1C[C@@H]2OCCN12,"[None, None, None, None, None, None, None, None, None, 98.8295299550251, None, None, 94.1564704320167, None, 96.2542330189995, None]"
C=C(CC)C(C)C,"[None, 95.4365887919593, 76.660892002994, 93.8157330449852, 75.2000510510082, None, 109.719948650031, None, 85.8620564700199, None, 99.6528217630153, None, None, 83.6513422630013, None, None, None, None, None, None]"
C=C[C@@H]1CC(=O)O1,"[None, None, None, None, None, None, None, 109.992287556021, None, 107.497311772007, None, 99.3892679830386, None]"
C=C[C@H](C)C(C)C,"[None, None, None, None, 86.6389126120561, None, 109.332148088047, None, 104.980373173048, None, 99.6923548300582, None, None, 94.7243660770454, None, None, None, None, None, None]"
CC/C=N/N(C)C,"[72.9096432010125, 91.2322784919803, None, 58.2579355599793, 71.2461168420034, None, 100.283468307993, None, None, 81.3753671200048, None, 98.5967241160064, 90.7239962020151, None, None, None, None, None]"
C/C=N\NCCC,"[None, None, 62.0449523750131, None, None, 89.6302480149943, 83.0301083530003, None, None, 99.5543028500143, None, 90.8576556189987, None, 97.6184375850152, None, 99.0083700200015, None, None]"
N#CC1=CNCCC1,"[None, None, None, None, None, None, None, None, 111.462541143019, 87.4245538800344, 89.0460371360068, None, 98.7423062040313, None, 84.2932839700214, None]"
C/N=C1\CCCN1C,"[79.4539345620048, None, None, None, None, None, 83.3331951999841, None, 85.5313592269988, None, None, 92.4352132450107, None, 96.9507680090244, None, None, None, 90.7258787290104, None, None]"
CN1CCN(C)C(=O)C1,"[81.0183144990501, None, None, None, 97.3184882830591, None, None, None, None, 92.4766288390489, None, None, 91.473869457048, None, 91.3527602199971, None, 92.7878733030478, None, None, 81.0923605610415, None]"
CC1(C)C=CC=CC=C1,"[None, None, None, None, None, None, None, None, None, 100.487408733013, None, None, None, None, None, None, None, 107.187322326004, None, None, None]"
C=COC(=O)OCC,"[None, 105.702008522938, 80.8413569609975, None, 105.058811797992, 95.7723061070035, None, 113.447979619035, None, 112.319090928032, 96.71231458902, None, 101.684695905022, None, None]"
CC(C)[C@]12CCCC[C@@H]1O2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 89.6001275830347, None, None, None, 99.5436351970056, None, 93.0351118490299, None, 94.9534068620021, None, None, None, None]"
C=CC(=O)OCCN,"[None, 103.891645058014, None, None, 95.8281544079695, 81.6728063860028, 88.0495528440258, 110.565830782, None, 111.983373613023, 99.5530478320175, None, 90.2288916010167, None, 99.5963459530152, None]"
OCOCc1ccccc1,"[99.883745075003, 89.6961364600063, None, 98.8540028059989, None, None, None, None, None, None, 103.627463769039, 96.5108842000292, None, 83.3131149120348, None, 111.417360495026, 110.843189760013, 111.218440142028, None, None]"
O=CC[C@H](O)C=O,"[None, 84.5185597010233, None, None, None, None, None, 89.6095402180109, None, None, 108.282325531022, 91.7769563039962]"
CCC1CNC1,"[90.6706579370071, 89.8090880799887, None, None, None, None, 100.078272864993, None, None, 96.7392974759876, None, 98.1781756130109, None, None, 92.9089825399917, None, None]"
COCCN1CCOCC1,"[84.4024705360667, 83.8891681740429, 78.1022801760645, 80.4510463630199, None, None, None, None, None, None, 95.4146259770504, None, None, 92.3417144040685, None, 89.5568294620727, None, 92.0053695800616, None, 95.4748668410767, None, None, None, None, None]"
CCCCC/C=C/CCO,"[89.3014332989684, 86.0239537919679, 88.2936538449803, 74.4595904309872, 100.061330121983, None, 101.887381312009, 74.0115490049413, 97.2971529770059, 100.171771706025, None, None, 97.1139203490048, None, 95.0218053430078, None, 97.6102799680001, None, 84.1037762520004, None, 106.008860424019, 106.337047631047, 85.9863032520273, None, 93.2145794230405, None, 105.595959502027]"
CCOC(=O)CCCC#N,"[90.5464111549641, 96.5058641279706, 102.505477677018, None, 94.9057161779799, 88.0413952270108, 84.3779976849858, None, None, 101.556684068988, None, None, 96.3345541710107, None, 93.8722088549853, None, 99.4576664640086, None, 92.8594093290098, None]"
Cc1ccc2ncoc2c1,"[103.03948783599, None, None, None, None, None, None, None, None, None, None, 89.3710867980423, None, None, 111.485758976031, 113.150540353037, 116.316950767033, 113.532693334035]"
C=C[C@]1(C)CC=C(C)O1,"[None, None, None, None, None, None, 109.094322177005, None, None, 108.912972075999, None, 106.884235479021, 101.908716617991, None, None, 82.6830958760203, None, 116.500810903997, 87.903970756001, None, None]"
CN1CCCN(C)C1,"[81.9093772789406, None, None, None, None, None, None, None, 91.7085578231332, None, None, 90.9040912850241, None, 99.9741063710245, None, None, None, None, None, None, 87.5161701940527, None]"
CCCC/C=N/C,"[89.2506050699897, 87.9893119799639, 77.7414625010124, 89.3409663659756, None, 75.266567004983, 100.03622976201, None, None, 97.1189404209922, None, 97.3517462600108, None, 86.5680040950211, None, 95.5344801959975, 87.6278667960204, None, None]"
C=NCC(C)(C)OC,"[None, 74.2123518850051, 71.613209607004, 86.0835671469957, None, 84.556837749998, 83.3306851640261, 97.277072689021, None, 83.663892443041, None, None, None, None, None, None, None, 93.8759739090115, None, None]"
CC(=O)Nc1ncccn1,"[88.8810022689955, None, 96.9099799239847, 115.050010095985, None, None, None, None, None, None, 96.8911546540322, None, None, 109.88372849901, 105.503088170012, 115.148529009022, None]"
C#CC(=O)/C=C/C,"[None, 113.168110605028, None, None, None, 102.76087383998, 131.211504391024, None, 105.488027954014, 83.4888174320193, None, None]"
CCc1cncc(CC)n1,"[79.8392250878881, 98.5609561029897, None, None, None, None, None, None, None, None, 100.603497898041, None, None, 86.4544249660225, None, 106.544753110022, None, None, None, None, None, None]"
C=C1C(=O)NC1(C)C,"[None, None, None, None, None, None, None, None, 108.621807900021, None, 107.745805336021, None, None, None, None, None, None]"
CCCC(C)(C)C(N)=O,"[None, None, 77.9341077639897, 79.8166347640165, None, 82.8537783239818, 99.3880129650061, None, 100.141023765031, None, None, 96.8566416590123, None, 95.6932399730247, None, None, None, None, None, None, None, 111.161964332028, None]"
C=CC[C@H](C)CCC,"[None, 99.0202926910428, None, None, None, 86.957687184036, 88.1311290140696, 109.175270838086, None, 104.78396285608, 83.5478032780844, None, None, 99.6998849380748, None, None, 97.0342267060634, None, 96.0954732420793, None, 100.099608171064, None, None]"
C=C=COC,"[None, None, None, None, None, None, 90.9354667349984, 95.8262718810099, None, None]"
O[C@@H]1CN=CNC1,"[None, None, None, None, None, None, None, 103.35637988101, None, 85.3989548280121, None, 104.572492323043, 97.0248140710158, 90.6700304280444, None]"
O=c1[nH]c2cncnc2[nH]1,"[None, None, None, None, None, None, None, None, None, None, None, 96.3728322200211, 106.704140396012, 108.217064595009, 103.769908312036]"
CCCN(CCO)N=O,"[89.9640828030075, 79.7300385220211, 68.8126369400122, 69.5311347450173, 76.7029351060305, None, 43.1010831740087, None, 100.373202095051, None, None, 95.1121666389937, None, 88.1618769550276, None, 86.3954391200644, None, 89.8040680080192, None, 102.984267044022]"
COCOCOCOC,"[None, 89.3654392170208, 91.2002755329897, 88.5816804760378, None, None, None, None, 96.078530499015, None, None, 97.7370367860368, None, 98.3181101200321, None, None, None, None, None, None]"
C[C@@H]1OCOC1=O,"[None, None, None, None, None, None, None, 102.405076237022, None, None, None, 94.333427969998, None]"
NC1=NON/C1=C(/N)N=O,"[None, None, None, None, None, None, None, 53.5089474480199, None, None, 86.7380590340198, None, 52.7088734729711, None, None]"
NC(=O)NCNC(N)=O,"[102.509242731009, None, None, None, None, None, None, None, 109.270652206024, None, 110.500569846022, None, None, None, None, None]"
c1cc2n(c1)CCCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 117.378695995027, 117.22997636201, 117.524905592015, 94.1752957020048, None, 98.0752641370032, None, 97.2883678510281, None, 97.6090249500033, None, 88.2283929090024, None]"
CC(C)[C@@H]1CN1,"[86.6909958589959, None, None, None, None, None, None, None, None, 96.270548252994, None, None, None, None, 104.815965814999, None, 93.2760753049923]"
Nc1nnc2nc[nH]n12,"[114.689192421005, None, None, None, None, None, None, None, None, None, 81.7863855150015, None, 114.342807453023, 65.5470801040172]"
C[C@@H]1CC(=O)CCN1,"[None, None, None, None, None, None, None, None, 101.048401778987, None, None, None, 91.30130448202, None, 90.7202311479889, None, 91.1350145970118, None, 95.9009454519997]"
O=C1CN=C2CCCCN12,"[None, None, None, None, None, None, None, None, None, None, None, 76.6665395840154, None, 88.2848687190024, None, 98.0520463039905, None, 97.8663036399957, None, 90.8469879659899, None]"
CC(C)c1cn[nH]c1,"[78.4492926530087, None, 106.211545831007, None, None, None, None, None, None, None, None, 86.1676533530331, None, None, None, None, 107.634736243016, 118.242775888022]"
COC(=O)/C=C/C(C)C,"[93.6676409210024, None, None, 106.410466184004, None, 100.323628883998, 71.2216439910296, None, None, None, None, 111.539097241004, 108.350096503029, 78.5082784990025, None, None, None, None, None, None]"
C[C@@H]1CCN2CC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, 104.933937507022, None, None, None, None, None, 91.1977654970317, None, 91.0076302700124, None, 105.918499128033, None, None, None, None]"
CN(C)CC(C)(C)O,"[77.0631252720485, None, 80.9474059820152, 77.0129245520326, 81.7230071059831, None, 96.3257690449972, 91.0659886070077, None, None, None, None, None, 92.5732652250189, None, None, None, None, None, None, None, 106.246058826027]"
C=C1OC(=O)C(C)=C1C,"[None, None, None, None, None, 112.898281734961, None, None, None, 113.249059266002, None, 86.0145411569916, None, None, None, None, None]"
CC1=CC(=O)O[C@]1(C)O,"[111.134353935991, None, None, None, None, None, None, None, None, 88.215842729034, None, None, 117.543730862003, 101.830905502009, None, None, 105.288480092019]"
C=C[C@H](N)CC(=O)O,"[None, None, None, None, 94.7739392879915, None, 111.498936664998, 108.097837885024, None, 106.354617883002, None, 100.741549878013, None, 92.9397304810211, None, 113.424761786022]"
Cc1cccc(=O)n1O,"[109.528558405015, None, None, None, None, None, None, None, None, 89.9954582530353, None, None, 115.135351319984, 110.232623502985, 114.972198980039, 87.6460645570101]"
C#CCCCCCCN,"[None, 124.731846457011, 78.2742176420227, 89.1313783600411, 87.7452109790452, 87.6705374080197, 81.0634951470431, 86.405479264039, None, 88.2101951480483, None, 98.5534259950444, None, 97.4113596150386, None, 96.4010701250211, None, 97.5167811270221, None, 90.2508544160326, None, 98.3262677370472, None]"
C1=CCCCC=1,"[None, None, None, None, None, None, 98.9198912509931, 66.8824192559988, None, None, None, None, None, None]"
CC(C)(C)C(=O)OO,"[78.438625, None, None, None, None, 82.1672834780385, 49.2054907260058, 101.542878871023, None, None, None, None, None, None, None, None, None]"
Cc1cccc(=N)n1C,"[105.713931193979, None, None, None, None, None, None, None, None, 86.1199626690108, None, None, 114.41057842503, 109.824115144017, None, 97.8135928839861, 92.0499227190204, None, None]"
CC1(C)CCC(C)(C)C1O,"[None, None, None, None, None, None, None, None, 92.9146301209774, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 90.2207339839659, 101.030204018033]"
O=C1C=CC=C(O)C1=O,"[None, None, None, None, None, 118.820711676989, None, None, None, 113.439194493022, 108.907952004012, 112.922754586006, 85.8538988530049]"
Cc1nonc1CC(=O)O,"[113.736633759055, None, None, None, None, None, 84.9170279160517, None, 112.668613441041, None, 93.4455027350639, None, None, 88.7122023480293, None, 113.599836797044]"
CCCC1=NCCN1,"[89.265037776989, None, 103.711549975005, None, None, None, None, None, 100.573377466045, None, None, 96.4092277420005, None, 90.6606177930324, None, 84.9157728980192, None, 89.8818791240011, None, 89.9057244660122]"
CC(=O)NC(C)(C)CN,"[87.7828615189858, None, 98.4988327120396, 98.82137233801, 82.9397470570144, None, None, 90.7792169940184, 97.2293820050344, None, None, 108.433555200033, None, None, None, None, None, None, 92.8136011720185, None, 99.2744338360432, None]"
C[C@@H]1CC(C)(C)NCN1,"[None, None, None, 80.409003260019, None, None, None, None, None, 100.849481426026, None, None, None, 99.2587461110471, None, None, None, None, None, None, None, 95.9586762800323, 88.8477442920438, None, 95.3161070640495]"
Nc1ncncc1NC=O,"[107.492919209018, None, None, None, None, None, None, 79.5035077730223, None, None, 92.8782345990337, None, 107.236895537022, 106.987774464045, 91.3019319910184, 93.4756231670235]"
CCCCCC1=NCCO1,"[88.36267983502, 87.1898655139848, 88.3815051049725, 80.7516231739031, 106.429918962991, None, None, None, None, None, 100.111530842034, None, None, 96.1463014710223, None, 96.8811145100219, None, 97.2682875630075, None, 89.4972161070092, None, 86.0446615890226, None, 92.9334553910012, None]"
C#C[C@H](OC(C)=O)C(C)C,"[None, None, None, 101.07914971991, 94.9446217359886, None, None, 90.0036158699791, None, 131.732336860993, None, 97.3078206300147, None, None, 96.7913807229988, None, None, None, None, None, None]"
CCCN1CCO[C@@H]1CC,"[89.0491746809989, 80.5746656359932, 76.729917992998, None, None, None, None, None, 90.6298698520031, None, 100.187459431021, None, None, 96.8578966770092, None, 91.8472373119971, None, 92.229390293031, None, 93.4266774650044, None, None, 97.8173579380123, None, 100.267153073998, None, None]"
C=CCCCC1=CCC=C1,"[None, 99.6666269609804, 74.8718638440164, 75.6167170269907, 105.156703202031, None, None, None, None, None, 109.56871898102, None, 105.024298803008, 84.4991069220011, None, 97.7445668940177, None, 85.7785977730166, None, 114.886857756005, 80.5181898260287, None, 114.366652794999, 113.36514843103]"
CC[C@@H]1COC(=O)C1,"[None, None, None, None, None, None, None, None, 99.9577911369944, None, None, 97.8487333880044, None, None, 96.1513215430096, None, 94.4714799500061, None]"
CCN/N=C(/C)CC,"[82.5845769630907, 72.2934293630701, 60.3858185791, None, 92.8292888971216, 90.6455575770705, 72.4779170090681, 100.687584104114, None, None, 90.6938757700198, None, 83.1882406211004, 84.5775455471241, None, None, 82.3147480931299, None, 98.8596503871273, None, None]"
N[C@@H]1NC(=O)NC(=O)C1=O,"[None, None, None, None, None, None, None, None, None, None, 101.65708550902, None, None, 108.520778951026, 119.17148920796]"
CC(C)N(N=O)C(N)=O,"[84.2650460649856, None, None, 46.4500987069713, None, 73.1957873049678, None, None, None, None, None, 95.3600326940099, None, None, None, None, None]"
CCCCCC=C(C)C,"[88.6726692811291, 87.4540468030669, 88.1217163790933, 72.6529920200541, 98.7523463480772, None, 98.1863332300795, None, None, None, None, 96.5799101901403, None, 96.6796841211024, None, 97.1509433800184, None, 82.668035660094, None, 106.342695212104, 87.1660201721164, None, None, None, None, None]"
CC1=CCC(C)(C)O1,"[None, None, None, None, None, None, None, None, 88.3124791150397, None, None, 116.56230678602, 82.685605912014, None, None, None, None, None, None, None]"
C=CC[C@H](O)C(=C)C,"[None, 100.186831922022, None, None, None, None, 100.476741080004, 109.467690032026, None, 105.451004923001, 85.5006112860051, None, None, 104.226107355026, 110.341182559996, None, 88.1317565229967, None, None]"
O=C1CCCC(=O)N1O,"[None, None, None, None, None, None, None, 79.7501188100061, None, 93.213324405008, None, 98.1286024020112, None, None, None, 87.5067575590052]"
COC[C@@H]1COC(C)(C)O1,"[84.827921638027, 86.2260116900284, None, None, None, None, 86.3025677880135, None, None, None, 95.7183403330327, None, None, 94.5624687550261, None, None, 93.8376958600368, None, None, None, None, None, None, None]"
CC(=O)[C@@H]1O[C@@H]1C,"[85.5395168439425, None, None, None, None, None, None, 93.309333282051, None, None, None, None, 98.6381397100446, None, None]"
CC[C@@H]1O[C@@H]1C(C)=O,"[87.9127558820145, None, None, None, None, 86.3621811430057, None, None, 100.585927646049, None, None, 95.5671106640222, None, None, None, 93.2886254850319, None, None]"
C1=C[C@@H]2CC=C[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, 111.942585528019, 112.019769135003, None, 84.8467469080151, None, None, None, None, None, None]"
NC1=NC(=O)CO1,"[121.984612055027, None, None, None, None, None, None, 112.986132995024, None, None, None]"
C[C@@H]1OC(N)=NC1=O,"[None, None, None, 121.467544639013, None, None, None, None, 101.741171715022, None, None, None, 111.763117954009, None]"
CC(=O)ON=C(C)C,"[None, None, None, 55.6305553769782, None, None, None, 97.2381671310122, None, None, 89.6704085910356, None, None, None, None, None]"
CCCCC(=O)OC(C)C,"[89.5787922769815, 88.010019776983, 85.3914247199954, 93.0790374789904, None, 102.597093991001, 95.616683875004, 89.0353694829981, None, 99.7594982929956, None, None, 97.3241358640091, None, 98.1562127980129, None, 92.4439983709886, None, 97.1321181099946, None, None, None, None, None, None]"
C[C@@H]1CC[C@H](O)O1,"[None, None, None, None, None, None, None, 101.795764998027, None, None, None, 97.599612315027, None, 99.0868086450175, None, None, 105.066969415007]"
CC[C@H](O)C1CC1,"[90.6317523789626, None, None, None, None, None, None, 99.9138655069983, None, None, 98.2039034819995, None, None, 104.912602201005, 105.988152627, None, None, None, None]"
CC(C)[C@@H]1OCOO1,"[89.4746257829949, None, None, None, None, None, None, None, None, None, None, 95.5143999080125, None, None, None, None, None, None]"
CC(C)(N)C1CCCCC1,"[81.5793075450249, None, 85.3211437120301, 76.8698525000014, None, None, None, None, None, None, None, None, None, None, None, None, 98.8257649010345, None, 95.2157056240176, None, None, None, None, 97.4326949210204, None, None, None, None, None]"
C/C(C=O)=C/N(C)C,"[97.5876896440215, 95.1749175390136, None, None, 95.3336773160051, 65.5508451580077, None, 88.5848180210299, None, None, 84.5969983260393, 98.902948508018, 89.605147655022, None, None, None, None, None]"
O=C1CC[C@H](O)CN1,"[None, None, None, None, None, None, None, None, 91.4293163180178, None, 98.4862825319999, None, None, 104.928289926001, 90.0324812840132, None, 111.726094922995]"
CC(C)CCON,"[87.0329882639885, None, 86.2755849010103, None, 56.5398159180011, 56.4237267530088, None, None, None, 94.2750696330026, None, None, None, 97.8041802490099, None, 93.6939962990072, None, 82.1641459330108, None]"
CC(=O)C[C@H](C)CC(C)C,"[84.4445136389962, None, 83.4630895629772, None, None, None, 85.6380357569791, 87.1716677529594, None, 95.0506707570063, None, None, 89.1043954730022, None, None, 99.8843725840014, None, None, 97.6956211919986, None, 94.6239646370135, None, None, None, None, None, None]"
CCCCC(CC)=C(C)C,"[89.1627538099619, 87.5167977029798, 72.9146632729998, None, 94.0981120949857, 74.1659162190153, None, 96.830913790006, None, 100.078272865011, None, None, 97.01916649003, None, 97.1666311050144, None, 87.9798993450234, None, 84.0498104780297, None, 99.9389658670062, None, None, 85.3901697019986, None, None, None, None, None]"
C=C(C)C(CC)CC,"[None, 98.943109083988, 95.3556401309853, 75.1868733620058, None, None, None, None, None, 88.1938799140182, None, None, 86.1130600699569, None, None, None, None, None, None, None, None, None, None]"
C=CC1=C(C)CCCC1=O,"[None, 113.139245190959, None, 99.0315878529786, None, None, None, None, None, None, 107.448993579022, None, 98.3093249940187, 83.9745093980058, None, None, 78.1625210400194, None, 98.4072163980212, None, 90.87522587099, None]"
CCCOC(=O)C(C)=O,"[90.5871992400751, None, 95.4328237381115, None, None, 80.0707759090883, 86.7794746281292, None, 100.387007293123, None, None, 97.8656761311043, None, 95.882747691117, None, 93.4310700281003, None, None]"
CCCCCCNCC,"[89.2267597279786, 87.5757835489736, 87.6598697550109, 87.6284943049831, 80.4830493220104, 82.6278750839814, 82.4364848389652, 82.2250143059641, 100.14541632802, None, None, 97.0574445390047, None, 97.300290521998, None, 97.1741612130311, None, 97.3454711700266, None, 90.2395592539898, None, 92.9322003730044, 90.213831385019, None, 100.317353794014, None, None]"
CCOOC(C)(C)C,"[88.2942813539787, 67.2087239359953, 37.8318901009716, 69.4972492589959, 86.82842032997, None, None, 101.391021693014, None, None, 94.5116405260117, None, 102.036728454025, None, None, None, None, None, None, None, None]"
Cn1cnc2cncnc21,"[96.3935400170045, None, None, None, None, None, None, None, None, None, None, 94.4972078190482, None, None, 114.421246078039, 106.196485615045, 107.80290865502]"
Cn1ccnc1C(=O)O,"[91.3502501840391, None, None, None, None, 114.973453998036, None, 115.023654718016, None, 97.7313892050153, None, None, 121.602459074064, 116.317578276031, 115.460400981984]"
C/C=N/NCC,"[94.9577994250267, None, 61.5950284220076, 74.2656901499774, None, 82.9372370210207, None, None, 100.046897415019, 84.777720918011, None, None, 100.632363312039, None, None]"
c1cnc2c(c1)=NCN=2,"[None, None, None, None, None, None, None, None, None, None, 111.711034707033, 103.278568765028, 111.520271971015, 68.56539839403, None]"
O=C1CCC12CC2,"[None, None, None, None, None, None, None, None, 93.5302164500284, None, 98.1988834100121, None, None, None, None, None]"
N#CC1=CCC=C1,"[None, None, None, None, None, None, None, 116.35020874402, 80.9398758739985, None, 115.405807699015, 115.904049845005]"
CC(C)Cn1cccc1,"[88.5113994680012, None, 81.4475306550009, 83.6833452219918, None, None, None, None, None, None, None, None, 96.0615877559865, None, None, None, 92.8763520720027, None, 117.747671286987, 117.322220184992, None, None]"
N#CC1=CCCOC1,"[None, None, None, None, None, None, None, None, 109.598211904017, 82.2940402960039, None, 95.5319701600039, None, 79.668542639998, None]"
CCCCC[C@H](N)C(C)=O,"[88.0326101009973, 87.6561047009848, 87.8694577610168, 88.0671230959815, None, None, None, 84.696144748003, None, 100.136003693044, None, None, 97.166003596016, None, 96.8591516950417, None, 97.3737090750267, None, 97.967332589026, None, None, 99.95779113703, None, 94.9276789930314, None, None]"
OC[C@]12CCC[C@H](C1)OC2,"[94.7695467250026, None, None, None, None, None, None, None, None, None, None, 102.101989390038, 93.9399798270282, None, 97.031716670034, None, 96.2096798800406, None, 98.0300834890103, None, None, 100.216324845019, None, 91.2009030420238, None]"
N#C/C(=C/N)C(N)=O,"[None, None, None, 124.401776723024, None, None, None, 117.539338299014, 102.384995949037, None, 118.502564614043, None]"
NCCNC[C@@H](N)C(=O)O,"[88.9243003899932, 77.1478389869773, 89.133260886965, 84.8712197589533, None, None, None, None, 113.61677953993, 101.02706647297, None, 91.9244209189806, None, 89.2518600880222, None, 94.1859633549779, 90.6976408240103, None, None, 101.669635688988, None, None]"
OCCCC1CCC1,"[94.7990396481065, 85.4679808180875, None, 87.6134340890925, None, None, None, None, 103.217700392111, 93.2158344411087, None, 96.4525258631052, None, 95.5332251781077, None, 96.2881185050923, None, None, 98.6130393501079, None, None, None]"
CCOC(=N)COC,"[None, 85.8488787809819, 104.121940861003, None, 97.3442161519941, 80.368215175015, 84.7011648199903, 101.299405378996, None, None, None, None, 99.8542521520061, 87.1315071770252, None, None, None, None]"
CCCCOCC=C(C)C,"[88.9092401739599, 88.3187542049882, 85.9618304009821, 86.3276681479858, 71.0164485479769, 95.748460765028, None, 97.9365846479967, None, 100.196872065997, None, None, 96.8152260650456, None, 98.2258662970153, None, 93.765532325005, None, None, None, 107.324746797014, 87.3643130160081, None, None, None, None, None]"
CCC(=O)CCN(C)C,"[84.6120585420369, None, None, 83.4837973599963, 74.7576572060194, 79.0742916170359, 79.7745916610513, None, 100.428422887019, None, None, 89.5737722050299, None, 89.9251772450344, None, 90.0142835230235, None, 91.5642307530339, None, None, None, None, None]"
COCN1CCCC1=O,"[85.8237784210096, 82.2952953140007, 97.3322934809172, None, None, None, None, None, None, 95.1510721970024, None, None, 93.5910848230174, None, 92.417015484021, None, 96.5516722849976, None, 93.750472109043, None]"
O=C1C[C@H](CO)NC(=O)N1,"[None, None, None, None, 96.1494390160144, None, None, None, None, None, 93.2716827420747, None, None, 93.2986656290779, None, 103.277313747067, 109.771404388079, 119.920734954065]"
CC(C)(O)[C@]1(C)CO1,"[83.5057601749765, None, 98.7015181189915, None, None, None, None, None, None, None, None, None, None, None, 107.353612211013, 98.7724266360265, None, None, 103.562830342024, None]"
CC1=NN[C@H](C)[C@@H]1C,"[104.794002999983, None, None, None, None, None, None, None, 83.899835827016, None, None, 86.6546003370165, None, 99.8969227640054, None, None, None, 99.8034239229917, None, None]"
C[C@@H]1CCC=C1C=O,"[None, None, None, None, None, 101.968329972983, None, None, 100.828773629007, None, None, None, 95.7534808370153, None, 78.3815216810015, None, 112.536209042019, 89.6277379790007]"
CNC1(C(=O)O)CCCC1,"[82.8280504549754, 72.675582343997, 85.7735777010293, None, 109.677278037996, None, None, None, None, None, 93.4141272850361, None, None, 95.38827059901, None, None, None, None, None, None, None, None, None]"
O=C(O)[C@@H]1C=CCO1,"[None, 110.589676124011, None, None, None, None, None, None, None, None, 116.599329817033, 115.21190741804, 80.7993138580323, None]"
C=C(C)[C@H](O)[C@H](O)/C=C/C,"[None, 99.4821393150182, None, None, None, None, None, None, 103.157459528013, 110.953631344019, None, 88.3369519660136, None, None, None, 106.421761346011, None, 105.188706161021, 108.447987906996, 106.000075298006, 87.5588408060163, None, None]"
Cc1ncc(C)c(C)n1,"[101.783842327021, None, None, None, 105.890261222998, None, 99.3880129650061, None, None, 92.0605903720292, None, None, 105.003591006025, 90.1084098730355, None, None, 91.8058217180303, None, None]"
C/C=C/COC(=O)CC,"[102.280829455015, None, 99.1909751389686, 80.4529288899795, 101.318230648984, None, 93.126728162977, 86.7587668309675, 87.1641376450141, None, None, 106.612524081993, 108.550899382986, 82.6366602099949, None, 91.9407361530107, None, 100.532589381006, None, None]"
CC[C@@H]1C[C@H](O)CCO1,"[90.8714608169995, None, None, None, None, None, None, None, None, 100.185576904026, None, None, 98.4649472260181, None, None, 99.2825914530226, None, None, 104.572492323007, 99.3221245200298, None, 94.5982367680071, None]"
OC1CCCC(O)CCC1,"[93.8295382430217, None, None, None, None, None, None, None, None, None, 105.256477133028, 88.3262843130406, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CNC(=O)CCCCCN,"[98.2804595799845, 100.999456076968, None, 90.5978668930125, 88.0338651189941, 90.7679218319755, 90.6869731710016, 82.3203956739016, 89.4840384180068, 91.7367957280263, None, None, 107.50609689802, 92.4992191629918, None, 94.1602354860429, None, 94.7030307709922, None, 96.1255936740032, None, 90.7672943230128, None, 99.0428830150214, None]"
CC[C@@H]1C[C@@H]1O,"[85.9775181259781, None, None, None, None, None, 100.262760511009, None, None, 94.6848330100025, None, None, 107.648541441017, None, None, 89.5599670069934]"
CC(C)N1OC12CCCC2,"[None, None, 66.7023241729897, None, None, None, None, None, None, None, None, None, None, None, 93.4505228070156, None, None, None, None, None, None, None, None, None, None, None]"
C1=CC2=NN=NC2=NC1,"[None, None, None, None, None, None, None, None, None, None, 110.42652378403, 112.474713160031, 64.7965793400215, None]"
Cc1nnc(C)c(C)n1,"[104.052287361965, None, None, None, 102.482259844006, None, 99.1708948510193, None, None, 92.4000727410281, None, None, 91.4682218760266, None, None, 91.6577295940119, None, None]"
CCCC[C@H](C)OO,"[89.265037776989, 87.5519382069624, 88.3764850329852, None, None, None, 44.2349919369994, 100.152946436001, None, None, 97.0900750069937, None, 97.3304109539933, None, 97.3893968000227, None, None, 100.813085904011, None, None, None]"
Nc1cc2n[nH]nc2cn1,"[107.486644119033, None, None, None, None, None, None, None, None, None, None, 93.3087057730169, None, 114.412460952026, 94.5373683950181, 105.537601165032]"
C=CC[C@H](C)CC(=C)C,"[None, 99.7908737430234, None, None, None, 97.1026251869977, None, 98.4329442670276, 109.556796310015, None, 104.991668335019, 84.6898696580188, None, None, 99.8988052910363, None, None, 86.2806049729976, None, 110.456644216026, None, 88.3538947090065, None, None]"
N#Cc1cccnc1N,"[None, None, None, None, None, None, None, 112.438317638016, None, 112.073734909045, 114.31958962001, 106.010742951014, 104.980373173012, None]"
CNCCC(=O)OC,"[83.6231043580369, 82.8920563730278, 77.6837316730154, 93.775572469051, None, None, 93.2428173280049, 91.8284120420446, None, None, 94.0108883440276, 90.6530876850158, None, 92.9064725040337, None, 98.233396405032, None, None]"
CCC1COC(C)(C)OC1,"[None, 88.1235989059816, None, None, None, 84.8429818540246, None, None, None, None, 99.4331936130347, None, None, 97.4107321060402, None, 97.153453416012, None, None, 99.6408990920097, None, None, None, None, None, None, None]"
CC[C@H](N)[C@@H]1CCCN1,"[88.8264089859906, None, None, None, None, None, None, None, None, 99.0359804160032, None, None, 97.1063902410238, None, None, 99.826014247006, None, None, 95.1404045440294, None, 96.5466522130103, None, 89.9132545740289, None, 90.9285641360337]"
COc1cccc(N=O)c1,"[72.1428272029867, 103.287981400005, None, None, None, None, 54.3510645259983, None, None, None, 97.3404510980036, None, None, 113.290474859969, 111.645146262021, 114.335904854005, 116.55352165997]"
NC(CO)(CO)CCO,"[86.3816339220279, 78.7486144460021, None, None, None, 82.6040297420416, 88.2352955079849, None, 100.488663751009, None, None, None, None, None, None, None, 97.1283530560397, None, 89.0290943930139, None, 102.993052170036]"
CCCCC1=NCCO1,"[88.9236728810304, 88.1417966669713, 80.8771249739429, 106.408583656973, None, None, None, None, None, 99.2662762190281, None, None, 96.6834491750216, None, 97.325390882006, None, 89.4890584900298, None, 86.0289738640265, None, 92.9560457150155, None]"
c1cnc2c(c1)CCO2,"[None, None, None, None, None, None, None, None, None, None, 113.245294212012, 106.95514399602, 110.659957132012, 84.201667656003, None, None, None]"
Cc1cnc2n[nH]nc2c1,"[104.724977009979, None, None, None, None, None, None, None, None, None, None, 89.0548222620203, None, None, 105.147918076017, 109.836665324021, 112.261360099999]"
O=C1N=CNC1=O,"[None, None, None, None, None, None, None, 106.948868906, None]"
C1=C[C@@H]2CO[C@H](C1)O2,"[None, None, None, None, None, None, None, None, None, 108.444850362004, 110.251448773009, None, 95.4252936299878, None, None, 87.368705578997, None]"
CCCc1ccc(C)nn1,"[89.4325826800297, 78.8502709039951, 100.290370907011, None, None, None, 101.778194746035, None, None, None, 100.227620007027, None, None, 97.1954965190129, None, 87.7941566810286, None, 110.24831122791, 110.181795274006, 91.4832820920243, None, None]"
CCN(CC)/N=C/C(C)C,"[80.5978834689702, 69.3755125129822, None, None, 55.8890890850032, None, 88.4655913110099, 71.019586092969, None, 98.8301574640235, None, None, 88.3570322540343, None, None, None, None, None, None, 97.5563141940293, 77.9265776560444, None, None, None, None, None, None]"
Cc1ccn2c1[C@H](O)CC2,"[108.554036928014, None, None, None, None, None, None, None, None, None, None, 89.2236221830222, None, None, 117.01411326602, 117.80163706103, None, 103.504472005029, 97.6171825670183, None, 92.049295210022, None]"
CCCCCCN(C)N=O,"[89.3058258619573, 87.7621537219667, 87.9472688769987, 86.5642390409592, 78.3507737399721, 69.0536003959745, 68.8465224259623, 45.3695282089885, None, 100.156711489992, None, None, 97.0932125520214, None, 96.8723293840084, None, 97.2638950000186, None, 95.9298108660338, None, 88.6682767179975, None, 89.2317798000016, None, None]"
Cc1n[nH]c(=O)c(N)c1N,"[103.151811947027, None, None, None, None, None, None, None, None, None, 91.0358681750124, None, None, 98.710303245005, 81.3339515260023, None, 81.4820436500208, None]"
CCC/C=C(\C)C(=O)O,"[89.9942032350385, None, 100.317981303012, None, 103.243428261046, 104.393024748997, None, 109.827880198008, 99.6289764210398, None, None, 96.9877910400379, None, 79.7714541160236, None, 106.490787336015, 87.8939306120264, None, None, 112.398784571045]"
CCCCOCC=O,"[88.9475182229702, 88.5321072649846, 86.1638882990069, 86.0728994939513, 77.6975368709806, 78.725396613025, None, 100.335551555004, None, None, 96.7418075120169, None, 98.1279748930128, None, 93.7002713890271, None, 79.8392250879951, None, 87.152842483007]"
CC(C)(C)C(=N)C(C)(C)C,"[74.2732202580297, None, None, 77.7006744160083, None, None, None, None, None, 99.7092975730154, None, None, None, None, None, None, None, None, 85.8865293210295, None, None, None, None, None, None, None, None, None]"
C[C@@H]1C[C@H](O)[C@H](O)[C@H](O)O1,"[None, None, None, None, None, None, None, None, None, None, 101.699756121055, None, None, None, 98.8778481480457, None, None, 105.469202684026, None, 105.121562698048, None, 105.69385090603]"
C/C(N)=N/C(N)=O,"[97.1823188299748, None, None, 94.0228110149975, None, None, 95.6568444510096, None, None, 115.26650070101, None, None, None]"
CCC[C@H](O)CC(=O)CC,"[91.2636539420437, 88.9908163440036, None, None, None, 87.6780675160363, None, 86.9125065360074, 84.5543277140043, 100.021169546013, None, None, 98.9462466290157, None, 98.6839478670359, None, None, 108.065834926034, 94.7243660770454, None, 89.2694303400136, None, 100.567729885024, None, None]"
CC(C)OC(=O)[C@H](C)C#N,"[89.5587119889966, None, 97.5707469009929, 103.720962609981, None, None, None, None, None, None, None, None, 97.3235083550107, None, None, None, None, None, None, None]"
C=CCCC(=O)CCC,"[None, 99.3742077670053, 69.5474499789761, 84.4539262740081, None, 84.6020183979909, 82.6925085109966, 89.3510065099859, 109.692338254029, None, 105.795507364023, 84.7268926890324, None, 90.2910149920382, None, 90.1360202690371, None, 97.4427350650307, None, 100.132238639018, None, None]"
C[C@@H]1CN(C)CC[C@@H]1N,"[None, None, None, 81.6520985890195, None, None, None, None, None, 98.8540028059989, None, None, None, 91.4443765340155, None, 91.6087838919928, None, None, 90.5263308670148, None, 98.162487887997, None, None, 99.630231439001, None]"
CCCc1nc(C)oc1C,"[89.4714882380028, None, 108.554664437012, None, None, 112.329131072006, None, None, 113.869038157971, None, 99.5398701430151, None, None, 97.330410954029, None, 87.0549510790401, None, 88.9136327370558, None, None, 86.0214437559742, None, None]"
C1=COc2ccncc2C1,"[None, None, None, None, None, None, None, None, None, None, None, 112.36615410302, 112.149035989033, 114.366025286036, 106.589306249016, 105.627962461018, 74.5681494880342, None]"
CC(C)N(CCN)CCN,"[83.043286041967, None, 73.5277395659857, 76.2762289859664, 72.9993769879999, 86.0070110490107, None, None, None, None, None, None, 94.9885473660204, None, None, None, 90.259012033012, None, 88.8339390940073, None, 100.525686782023, None, None, None, None, None, None, None]"
O/N=C/C1=CCCCC1,"[63.6545129599801, None, 114.477721888004, None, None, None, None, None, None, 81.7343022680259, 104.607005318027, 108.417867475001, 79.6534824240004, None, 97.4897982400189, None, 97.2733076349948, None, 86.7418240880103, None]"
CCNC(C)(C)C#N,"[84.6170786139886, 85.7428297599999, 73.595510537993, 72.6416968580469, None, None, None, 100.713311973013, None, None, 92.1547167220055, None, 95.6248414920191, None, None, None, None, None, None]"
CC1=CC(=O)C(N)=CC1=O,"[107.085038359013, None, None, None, None, 115.733367397008, None, None, None, None, 84.1307591390037, None, None, 112.192961618994, 95.0858112609889, None, 113.76863671801]"
N#CCC(=O)c1ccco1,"[None, None, 76.349647538995, None, 107.698742160962, None, None, None, None, None, 88.9970914339877, None, 119.532306883012, 119.027789647001, 118.188810114015]"
O=C1C=CC1,"[None, None, None, None, None, None, 112.886359063991, 90.6976408240103, None]"
COC(=O)C1=C(C)OCC1,"[90.7911396649883, None, None, 116.948852330007, None, 111.303781365991, None, None, None, None, 97.5964747700349, None, None, 88.562855206014, None, None, None, None, 85.5332417540297, None]"
N[C@@H](CCCNO)C(=O)O,"[None, None, 93.720351677012, 88.4147630819955, 75.8746232259816, 69.5518425420364, None, None, 114.812811693978, 106.660842275014, None, None, 96.9231576129871, None, 97.9842753320189, None, 92.4653336769704, None, 86.318883022008, 74.0410419279739, None]"
CC1(C)OC[C@](C)(O)OO1,"[89.0868252210109, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 95.2282558040573, None, 102.635372040047, None, None, 106.918748474005]"
C[C@]1(C#N)CCCC(=O)C1,"[None, None, None, None, None, None, None, None, None, None, 102.176662961028, None, None, 99.2562360750178, None, 97.0154014360396, None, 88.8207614050406, None, 92.1271063260396, None]"
N[C@@H]1COCC[C@@H]1O,"[None, None, None, None, None, None, None, None, 100.587810173009, None, None, 95.2853591230201, None, 95.1159316930198, None, 98.8301574640235, None, None, 105.791114801034]"
CN1C[C@H](O)CCC1=O,"[97.4402250290014, None, None, None, None, None, None, None, None, 93.1706537930088, None, None, 88.9004550480177, None, None, 104.650303438989, 96.8942921989886, None, 91.4857921280179, None]"
CCOC[C@H](C)C#N,"[88.3306768759938, 86.4086168089598, 87.736425852996, None, None, None, None, 101.510875911997, None, None, 94.2920123759955, None, 94.8297875889932, None, None, 101.913109181016, None, None]"
COC1=C(OC)CNNC1,"[46.3208318530479, 96.2291326590272, None, None, None, None, None, None, None, None, 95.4968296560569, None, None, None, None, None, 77.3109913270291, None, 76.6954049980138, None, None, None]"
O=C1CC[C@H](CCO)O1,"[None, None, None, None, None, 88.3231467680128, 96.0904531699849, None, None, 94.2920123760312, None, 97.4408525380355, None, None, 98.6958705380058, None, 93.8546386030297, None, 105.238906881001]"
C=C(C)[C@@H]1CCC(=O)C1,"[None, 98.5967241160064, None, None, None, None, None, None, None, 109.605742011998, None, 89.1709114270126, None, None, None, 97.6077699320064, None, 90.2897599740057, None, 91.7211080030302, None]"
OCCNC1CCC1,"[97.7815899250313, 81.4581983080096, 85.3939347560247, 85.6104253610132, None, None, None, None, 104.79588552705, 92.5996206030237, None, 91.7185979670365, None, 93.0068739440299, 91.4845371100211, None, None, 98.84961024301, None, None, None]"
CC1(C)NC(=O)[C@@H]2C[C@@]21C,"[82.3260432549587, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 107.730117611025, None, 107.752707935004, None, 97.9158768510133, None, None]"
C=C(OCC)C(N)=O,"[None, None, 66.0572449209776, 90.0964872019943, 99.2160754990122, None, None, 111.927525312022, None, 95.7421856750082, None, 101.700383630018, None, None, 118.368905197024, None]"
COC(=O)CC1CC1,"[93.2403072920469, 101.12433036801, None, None, 93.3225109710177, None, None, None, 98.1681354690541, None, None, 89.4884309810313, None, 105.642395168053, None, None, None, None]"
CCOC(=O)C(C)(C)NO,"[90.4504022779925, None, 101.687833450014, None, 86.6953884219848, 73.1995523590296, None, 61.9803189480336, 65.9794338049957, 101.451890066039, None, None, 96.3081987928989, None, None, None, None, None, None, None, 83.6789526588959, 74.1301482060342]"
Nc1ccnc2n[nH]nc12,"[111.979608558997, None, None, None, None, None, None, None, None, None, None, 95.5357352139944, None, 113.908571225014, 105.116542625989, 99.9220231240133]"
CC1=CCC1=O,"[None, None, None, None, None, None, 88.7498528880056, None, None, 112.674888531025, 90.7911396650239, None]"
CNC[C@H](O)CN(C)C,"[85.4089949720224, 85.0820627829917, None, None, None, 81.0114118999962, 79.4758973770207, None, 91.2718115590231, None, None, 95.6129188210135, 89.927059771994, None, None, 106.195230597012, 93.6776810650127, None, 93.1154330010055, None, None, None, None, None]"
CC(C)(C)CC(=O)C1CC1,"[84.7695633009603, None, None, 78.6789609469996, 83.6419296279894, None, 93.2277571119716, None, None, None, 101.190218812986, None, None, None, None, None, None, None, None, 90.4347145529964, None, 103.007484876999, None, None, None, None]"
C=C1CCC2(CC1)CC2,"[None, None, None, None, None, None, None, None, None, None, 110.283451732035, None, 86.1852236050244, None, 97.1227054750183, None, None, None, None, None, 107.324746797014, None, None, None]"
CCOC[C@H](O)CN,"[87.6353969039657, 85.9197872979812, 86.2165990550165, None, None, None, None, 101.286855199027, None, None, 93.8013003380217, None, 94.9113637590013, None, None, 105.57838925, None, None, 101.218456718022, None]"
CCC(=O)C1(CC)CC1,"[84.0146699740114, 82.0744121459877, None, 92.1503241590166, None, 86.3414733459866, None, None, None, 100.40771509, None, None, 89.212327021015, None, 95.6480593249961, None, 100.670641361014, None, None, None, None, None, None]"
CC(=O)NC[C@H](C)N,"[89.1081605270283, None, 99.1997602650177, 100.094588099006, None, None, None, 97.2940154320138, None, None, 107.996181427031, 91.349622675005, None, None, 100.848226408029, None, None, 99.3302821370092, None]"
O=COCCCCO,"[None, 100.673151397043, 97.8976790900235, 89.53925921001, 91.0672436250046, 87.6887351690094, 97.0888199889255, 99.8429569900346, 96.844091479044, None, 97.9591749720466, None, 100.732764752035, None, 91.3960583410305, None, 106.183307926042]"
CCCNC(=O)OC,"[None, 82.8305604910761, 98.3921561820949, 105.003591006132, None, 100.814340922115, None, 100.154828963103, None, None, 97.6341253101182, None, 92.6987670251301, None, None, 97.9246619771338, None, None]"
COC[C@H](O)C=O,"[86.7957898620167, 86.184596096026, None, None, None, None, 96.0923356970159, None, None, 94.2750696330383, None, None, 108.02504684103, 90.9530369870432]"
Nc1cc(=O)n2n1CCC2,"[112.704381453986, None, None, None, None, None, None, None, None, None, None, 93.3080782640185, None, 119.779545428994, None, None, None, None, None, None]"
COC(=O)CCC=C(C)C,"[92.6604889760484, None, None, 94.3440956230067, 70.1009129170055, 99.0661008479985, None, 97.7150739710565, None, 98.1806856490224, None, None, 92.5042392350148, None, 83.4574419820271, None, 106.41046618404, 87.4383590780708, None, None, None, None, None]"
CCCC1=CC(=O)CC1,"[90.1774358630039, 75.0218384948875, 104.479620990992, None, None, None, None, None, None, 99.8988052910006, None, None, 97.7797073980004, None, 84.2004126380061, None, 115.968055763022, 92.0053695800259, None, 84.9691111630272, None]"
O/N=C1/CNCC(NO)=N1,"[65.1818698660119, None, None, None, None, None, 84.9490308749709, 49.6880451469646, None, None, 83.7680589370276, 80.8087264930086, None, 95.2288833129844, 77.5714075620493, None, 79.1251198460503, 71.7631842580177]"
CO[C@@H]1C[C@@H]1C,"[71.813384977998, None, None, None, None, None, 95.3167345730122, None, None, None, 107.350474666021, None, None, 96.4807637680339, None, None]"
COCc1cc(C)[nH]n1,"[84.7877610620214, 75.8081072720069, 103.609893517012, None, None, 111.032697478034, None, None, None, None, None, None, 85.7296520709975, None, 119.423120317002, 89.8473661290169, None, None, 104.548646980996]"
C=C1CO[C@](C)(CC)O1,"[None, None, None, None, None, None, 91.3678204359947, None, None, 113.479355069027, None, 82.9861827230399, None, 101.930051924044, None, None, 98.7172058440233, None, 100.771670310044, None, None]"
C[C@@H]1CNC(C)(C)C[C@@H]1O,"[None, None, None, None, 77.5500722560319, None, None, None, None, None, 98.5295806529976, None, None, None, 89.8900367410161, None, 95.3732103830123, None, None, None, None, None, None, 98.0150232730126, None, None, 103.316219305005]"
CCCCC[C@@H]1C=CCC1,"[88.8188788780097, 87.0982492000021, 87.0913466010195, 88.0037446869988, None, None, None, None, None, None, 100.136003693008, None, None, 96.6508187070326, None, 96.8829970370171, None, 96.6156782030143, None, 97.5669818470381, None, None, 111.533449660018, 111.958273253015, 83.8057094770396, None, 95.5300876330086, None]"
CC1=CO[C@H](C)C1=O,"[111.901169933874, None, None, None, None, None, None, None, 89.5135313410036, None, None, None, None, 101.724856480992, None, None]"
CC(C)C1=CCN(C)CC1,"[75.3067275810243, None, 96.9156275050061, None, None, None, 80.9844290130287, None, None, None, None, None, None, 84.0027473030058, None, None, None, 108.574744725033, 75.8470128300156, None, 91.4726144390155, None, None, 91.0076302700124, None, 85.9925783420114, None]"
CCOc1cccnn1,"[None, 77.7100870509846, 106.234763663984, None, None, None, None, None, None, 101.473852881019, None, None, None, None, 112.507971137054, 111.084780725045, 108.541486748046]"
CCCN1C(=O)CC[C@@H]1C,"[89.830423386024, 80.8005688759935, 96.0866881159944, None, None, None, None, None, None, None, 98.2515941660217, None, None, 96.912489960014, None, 91.313854662024, None, 92.9340829000353, None, 95.956793753037, None, None, 100.439718049026, None, None]"
CC(C)=C1CCCO1,"[101.122447841014, None, None, None, None, None, None, None, 84.9628360730074, None, None, None, None, None, 84.7770934090126, None, 97.3962993990053, None, 93.4643280050164, None]"
N#CC1=CC1,"[None, None, None, None, None, 111.411085404988, 98.783721797998, None]"
CCCCCNC(N)=O,"[89.3754793609955, 86.8924262479867, 88.7322826359786, 83.1920056749839, None, 95.9555387350046, 99.5712455930072, None, 100.142278782992, None, None, 96.9463754459998, None, 96.5617124290079, None, 98.4178840509943, None, 91.7650336329906, None, None, 107.137121606024, None]"
C[C@H](O)CCCC(N)=O,"[None, None, None, 90.99445258101, None, 89.1627538099975, 102.713183156029, None, 99.2254881340241, None, None, None, 103.382107750017, 96.0722554090309, None, 94.6220821100182, None, 89.2211121470285, None, 111.592435506012, None]"
CN1CCN(C)N=N1,"[71.8497805000131, None, None, None, None, None, None, None, None, None, None, 87.5682534410282, None, None, None, None, None, None]"
CC1=C[C@@H]1C(=O)O,"[107.674269309988, None, None, None, None, 110.482999593995, None, 88.694632096038, None, None, 110.79800911202, None, None]"
CC(C)OCCC=O,"[85.9166497529891, None, 86.2567596310221, 84.7337952880149, 77.7527576629838, 83.8471250710064, None, None, None, None, 93.2233645490184, None, None, None, 92.1942497890127, None, 88.6858469700245, None, 88.0181773940337]"
O[C@@H]1CC[C@H]2CO[C@@H]1O2,"[None, None, None, None, None, None, None, None, None, None, 106.311319762005, None, 97.9045816890061, None, 98.1988834100121, None, None, 95.2194706780081, None, None]"
CC1=NOCCC1,"[98.372703403037, None, None, None, None, None, None, 92.4245455920377, None, None, 93.9813954210307, None, 98.5145204370356, None, 85.2546277580197, None]"
O=C(O)[C@@H]1C[C@H](O)[C@H](O)C1,"[None, 112.112640467018, None, None, None, None, None, None, None, None, 108.824493306973, None, 96.4192678859752, None, None, 103.862152135017, None, 106.204643232024, 96.2849809600289, None]"
CN1CCC(N)=C(C#N)C1,"[81.6238606840551, None, None, None, 110.985006794047, None, None, None, None, None, 92.2908861750541, None, None, 91.0684986430727, None, 87.3323100570889, None, 93.3093332820867, None, 79.0711540720438, None]"
C[C@]1(O)C=CCC1,"[None, None, None, None, None, None, None, 101.387884148022, None, None, 104.170259054024, 113.045118841018, 111.608123231043, 84.4018430270326, None, 95.8865127450361, None]"
C=C1[C@H](C)CCCC1(C)C,"[None, None, None, None, None, None, None, 74.2361972269805, None, None, 108.279815495028, None, None, 100.609145479026, None, None, 97.8700686940219, None, 96.5271994340237, None, 97.8161029200155, None, None, None, None, None, None, None]"
CC[C@H](C=O)CC(=O)OC,"[88.52206712101, None, None, None, None, 93.5816721880055, None, 101.297522852, 94.4921877469895, 98.9832696599936, None, None, 96.1268486920357, None, None, 88.2095676390499, 92.6328785799754, None, 98.4687122800086, None, None]"
CN1NC1(C)C,"[69.797826069986, None, None, 94.3258978619813, None, None, 95.2301383309812, None, None, 82.6918810019982, None, None, None, None, None, None]"
CCC[C@H](CC)OC(C)=O,"[88.9512832770321, 88.7304001089833, None, None, 90.5294684120425, None, 101.349606098976, 93.8521285670003, None, 100.122826004041, None, None, 96.8748394200377, None, 98.0451437050436, None, None, 97.8380657350314, None, 99.9151205250308, None, None, 97.3617864040211, None, None]"
O=CN[C@@H]1CCCCC1=O,"[None, 104.231754936012, None, None, None, None, None, None, None, None, 93.7103115330017, 111.19333978202, None, 98.935578976007, None, 97.9146218330164, None, 97.5613342660167, None, 90.6819530990143, None]"
CCOCCCCCCO,"[None, None, 85.6386632660132, 85.4654707819868, 88.7172224200166, 86.187106131984, 87.9723692369354, 85.5081413940217, 94.7820969050066, 101.227241844, None, None, 93.5697495169999, None, 93.5741420800245, None, 94.4677148960156, None, 91.9200283559917, None, 90.8193775699883, None, 94.252479309024, None, 93.3156083719995, None, 102.39189854802]"
CC(C)=NN1CCOCC1,"[89.9163921190209, None, None, 56.6094694169679, None, None, None, None, None, None, 88.3200092230207, None, None, None, None, None, 96.9187650499982, None, 95.3092044649956, None, None, None, None, None]"
CC(=O)N[C@@H]1CCNC1=O,"[89.5103937959759, None, 99.7657733829798, None, None, None, None, None, None, None, 97.277072689021, None, None, 108.88034160801, None, 99.1589721800137, None, 92.8550167660209, None, 109.406821659001]"
N#C[C@@H]1CCCC/C1=N\O,"[None, None, None, None, None, None, None, None, 63.354563658024, None, None, 99.9571636280316, None, 98.0978544610175, None, 97.8669311490298, None, 86.6765631520323, None, 83.1336473380242]"
CN1CCN(C)C1=NO,"[67.2959476869891, None, None, None, None, None, None, 61.7148826409904, None, 92.5820503510324, None, None, None, None, None, None, None, None, None, 80.3531549590174]"
C=CCCCC=C(C)C,"[None, 99.7845986530036, 75.3519082289815, 73.6394361679891, 99.2593736200099, None, 98.796271978002, None, 109.527930896016, None, 105.794252346026, 83.7856291890189, None, 98.0438886870111, None, None, None, 106.230998610029, 87.2726967020254, None, None, None, None, None]"
C=CCC(CO)CO,"[None, 98.5559360310024, 75.1065522099946, 86.4927030150328, None, None, None, 109.578759125031, None, 105.723971338025, 85.1291259580156, None, 97.0756423000301, None, None, None, None, None, None]"
C/C=C/N1CCNCC1,"[101.205906538053, None, 96.3502418960068, None, None, None, None, None, None, 84.2468483040316, None, None, 107.083155832018, 104.981628191045, 90.5733940420386, None, 91.5717608610506, None, 94.7024032620295, None, None, None, None]"
O=C(O)CC1=CC(=O)OC1,"[None, 111.78508076906, 80.5539578390098, 102.286477036001, None, None, None, None, None, None, 113.299259986018, 81.9388702020088, None, 117.854347817003, 79.4646022150492, None]"
CN(C)/N=C/CO,"[72.1641625089328, None, 61.7801435769683, None, 91.1739201549493, 80.4127683139382, 91.2015305509509, None, None, None, None, None, 102.194860721946, 75.1944034699512, None, 104.862401480953]"
CC[C@](C)(N)CN,"[88.2327854719913, None, None, None, None, 87.6002563999831, None, None, None, 96.0214271800165, None, 99.123204166997, None, None, 99.7845986530036, None, 90.0142835229878, None, 97.8845014009855, None]"
O=c1[nH]ncn2cccc12,"[None, None, None, None, None, None, None, None, None, None, None, 105.459790049014, 112.959777617019, 119.044104881032, 117.986124707027, 119.361624435015]"
CCCCC(C)(C)C(C)=O,"[89.4752532920289, 87.6473195749713, 87.241948760996, 74.6704334549543, 76.4506764880253, None, 79.3635732660189, 83.0564637309694, None, 99.5404976520135, None, None, 97.2293820049987, None, 97.2557373830035, None, 95.6775522480287, None, None, None, None, None, None, None, 94.6641252130191, None, None]"
CNCCCCCCO,"[82.419542096008, 82.8054601310324, 80.4868143760009, 87.8864005040454, 86.4337171690034, 87.9322086610011, 85.5483019700274, 94.8210024630154, 91.3740955260502, None, None, 92.8543892570225, 90.226381565023, None, 97.399436944033, None, 90.5219383040259, None, 89.2110720030182, None, 94.6095319300143, None, 87.6510846290331, None, 102.713810665027]"
COC(=O)C(C=O)C=O,"[96.9080973969894, 103.121064005998, None, 79.2004209259672, 70.7754850919789, None, None, None, 99.0303328349104, None, None, 88.2848687190381, None, None]"
CC1(C)CC(C)(C)N1C=O,"[83.5270954810296, None, None, None, None, None, None, 96.3684396569965, None, None, None, None, None, None, None, None, 101.790744926039, None, None, None, None, None, None, None, 90.7484690530247]"
CCC(CC)C(=O)C(=O)O,"[None, 74.7695798769893, None, None, None, None, 81.7801104250173, None, None, None, None, None, None, None, 83.1775729680203, None, None, None, None, None, None]"
C=C(C)CCCC#N,"[None, 98.6971255560026, 98.0947169160254, 78.9644775420278, 83.9738818890074, None, None, 110.366910429038, None, 87.9271885890494, None, None, 87.6153166160164, None, 98.6293545840311, None, 92.4521559880393, None]"
O=C1CCNC(=O)C1,"[None, None, None, None, None, None, None, None, 90.6053970009935, None, 90.4202818459972, None, 110.123436937011, 89.4752532920289, None]"
C[C@@H]1C(=O)NCC(=O)N1C,"[None, None, None, None, None, None, None, None, 94.3227603169892, None, 100.762885183995, None, None, None, 108.156823731018, 83.8540276699889, None, 92.8587818200114, None, None]"
NCCC[C@H](NN)C(=O)O,"[88.7705606849533, 81.920044931985, 91.6690247559833, None, None, 70.6048026439461, None, None, 113.072101728021, 103.598598354969, None, 91.0779112779776, None, 95.9530286990109, None, 96.8509940780266, None, None, 80.670047004002, 81.5460495680019, None, None]"
C1=CC2=C(C1)CCC2,"[None, None, None, None, None, None, None, None, None, 114.051643277045, 113.773656790033, 78.8257980530212, None, 79.0410336400129, None, 95.2702989070225, None, 84.7614056840166, None]"
OCc1ccnnc1,"[84.0491829689956, 99.1137915320208, None, None, None, None, None, None, 103.311199233017, 81.5937402520241, None, 111.524037025006, 107.651051477011, 106.844074903015]"
C=CC(=O)OC(C)(C)O,"[None, 103.796263690041, None, None, 99.4777467519936, 87.8801254139899, None, 104.033462092013, 110.821854454031, None, 111.138118990017, None, None, None, None, None, None, 107.582652996041]"
c1ccocccnc1,"[None, None, None, None, None, None, None, None, None, 106.401681058026, 94.0767767890039, None, None, 97.4264198310363, 93.3996945780369, 83.4003386630286]"
CC1(C)COCN1,"[84.7526205580031, None, None, None, None, None, None, None, None, None, None, None, None, 93.1198255640301, None, 92.2965337560398, None, 91.935088572025]"
CCOC/N=C(\N)NC#N,"[88.1643869909856, 85.0883378729759, 80.1391743899869, 89.1037679640038, None, 108.446732889035, 91.2398085999969, None, None, 101.059069432032, None, None, 94.1997685530144, None, 85.8426036910334, None, 106.110516882012, None, 95.7007700810057]"
CC(=O)O[C@@H]1CCNC1,"[93.9305671919807, None, 100.171771705989, None, None, None, None, None, None, 97.2381671310122, None, None, None, 96.6276008740199, None, 89.7256293830032, None, 90.9404868070036, 87.921541008028, None]"
CC(C)(C)NCCC(=O)O,"[81.1952720370314, None, None, 81.3891723179699, 81.9056122250215, 76.9156606569928, 95.0475332120142, None, None, 100.157966508024, None, None, None, None, None, None, None, None, 93.7165866230215, 89.6045201460236, None, 92.7947759020304, None, 112.189824074037]"
C1CN[C@@H]2CCC[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, 98.2635168370273, None, 90.7541166340461, None, 94.2876198130423, None, 96.7662803630265, None, 95.6148013480444, None, 95.7277529680446, None, None, 96.8447189880424, None]"
C=CCC1=CCCC1=O,"[None, 88.4141355729971, 94.389276270964, None, None, None, None, None, None, 109.751324100023, None, 106.139382296011, 77.9177925299952, None, 112.280185370023, 82.5243360989931, None, 91.2805966850009, None]"
CC[C@H](C)[C@@H]1N[C@@H]1CC,"[89.959690239983, None, None, None, None, None, None, 85.4108774989819, None, 100.020542037014, None, None, 97.4854056769943, None, None, 98.9782495880063, None, None, None, 92.4145054479917, None, 93.9952006189958, None, 100.245190259018, None, None]"
CN1C=C(C(=O)O)N(C)C1,"[61.7224127490427, None, None, 99.9383383580078, None, 110.99755697398, None, 55.5954148728886, None, None, None, None, None, None, 84.9691111630272, 91.5008523440156, None, None, 81.9087497700135, None]"
CCCC(CCC)[C@H](C)O,"[None, None, 84.6534741360037, None, None, None, None, None, None, None, None, None, None, None, None, None, 93.6067725480134, None, None, None, None, None, None, None, None, 100.110275824037, None, None, 103.780575965009]"
C=C(C)c1cccc(O)c1,"[None, 93.2007742250397, 110.354987757997, None, None, None, None, 112.75960224599, None, None, 109.603231976004, None, 88.02759002901, None, None, 110.881467809023, 110.865152575029, 112.164723714029, 89.1922467330301, 110.797381603021]"
CC/C=C1/CCOC1=O,"[72.5833385209802, 100.373829603978, None, None, None, None, None, None, None, 100.534471908001, None, None, 79.2644268440196, None, 105.275929912015, 81.9507928730144, None, 95.1899777550112, None]"
COCOCCC#N,"[84.8410993270294, 89.584439858003, 90.7415664539707, 86.2887625900127, 80.4930894660208, None, None, 96.2686657259987, None, None, 95.8319194619956, None, 96.8710743660116, None, 93.038249394022, None]"
CC[C@H](C)NC(=O)CC#N,"[90.2703071949835, None, None, None, 103.724727664008, None, 81.1237360110337, None, None, 99.7845986530393, None, None, 97.7759423440099, None, None, 100.867051678017, None, None, 110.785458932016, 91.2768316310105, None]"
CO[C@@H]1C=CC[C@H](C)O1,"[84.6390414289688, None, None, None, None, None, None, None, None, 96.3107088289996, None, None, None, 111.008224627024, 107.845579267019, 85.5495569880242, None, None, 101.704776193007, None, None]"
CC(=N)N(C)CC(=O)O,"[101.845338209009, None, 96.6865867200137, 86.8177526769969, None, None, None, 113.367658467024, 96.2843534510304, None, None, 101.196493903042, 91.3408375490272, None, None, 91.0396332290386, None, None]"
CNc1ncccc1C#N,"[89.1765590079983, 108.827003342967, None, None, None, None, None, None, None, None, 91.8610425100336, None, None, 98.6419047639994, 105.748444188999, 114.291979224009, 111.945723073011]"
CCC(O)(CC)CC(C)=O,"[None, 85.8244059299723, 98.4467494649927, None, None, 80.9210506040104, 85.715846872961, 86.8547757079391, None, None, None, None, None, None, 106.425526400002, None, None, None, None, None, 92.3072014090129, None, 94.848612859017, None, None]"
CC(=O)CCCC=C(C)C,"[85.1981519480197, None, 85.4893161239979, 85.2132121639816, 74.6396855139962, 100.596595299022, None, 98.5019702570316, None, 94.9490142990132, None, None, 90.1943786059968, None, 97.4941908030078, None, 84.5034994850257, None, 106.191465543022, 87.5770385670061, None, None, None, None, None]"
O=C(O)[C@@H]1CCC1=O,"[None, 112.214296924975, None, None, None, None, None, None, 115.085150600004, None, 100.878346839989, None, 91.8484923299939, None]"
CC(C)C1(C)CCCCC1,"[83.5911013990464, None, 78.9123942950166, 83.7868842070515, None, None, None, None, None, None, None, None, None, 92.502984217018, None, None, None, 97.9397221930244, None, None, None, None, None, None, 96.9413553740481, None, None, None, None, None]"
CCC[C@H](C)[C@@H]1CO1,"[88.8220164229661, 87.8820079409851, None, None, None, None, None, None, 100.158594016987, None, None, 96.7543576920209, None, 97.4333224300188, None, None, 100.673151397007, None, None, None, 102.920888635004, None]"
C/C=C(\C)[C@H](C)C(C)=O,"[100.640520928983, None, 98.5346007250206, None, None, None, 85.1027705799751, None, 85.0745326750107, None, None, 105.95614966801, None, None, None, None, 100.120315968012, None, None, 94.6170620380309, None, None]"
Cc1ccnc(C=O)c1,"[103.641896476003, None, None, None, None, 94.313347682013, None, None, None, 90.9768823290187, None, None, 112.352348905019, 106.691590216008, 92.6184458730118, 113.911081261007]"
CCCN1CC=CCC1,"[88.9424981510186, 79.9233112939969, 80.6813421660092, None, None, None, None, None, None, 100.595340281026, None, None, 96.8591516950417, None, 91.9124982480107, None, 76.3747478990387, None, 109.858628139037, 108.501326172004, 85.0657475490329, None, 91.5196776140037, None]"
OCCN1CCCNCC1,"[97.0536794850142, 78.5383989310335, 81.2159798340148, None, None, None, None, None, None, None, 105.560191489046, 91.5679958070244, None, 90.5558237900473, None, 88.223372837015, None, 94.7927645580153, None, 87.8393373290215, None, 93.0840575510134, 93.2541124900121, None, 88.235923017019, None]"
C[C@H](CO)N1CCCC1,"[None, None, 97.398809434999, None, None, None, None, None, None, 100.387007293016, None, None, None, 92.3166140440248, None, None, 90.1084098729998, None, 95.5777783169952, None, None, None, None, None]"
NCCNC(=O)C1CC1,"[88.5961131830014, 76.5736682520002, None, 98.501970256996, None, 99.2662762189568, None, None, None, 97.848105879006, None, 91.9507762969854, None, 89.7482197070175, None, 106.517770223018, 107.409460512014, None, None, None, None]"
CCc1ccccc1CN,"[77.9930936099834, 99.0817885729945, None, None, None, None, None, 92.6805692639977, 75.2188763209964, None, 99.0190376730103, None, None, 86.5228234470281, None, 110.567713309031, 111.060307874035, 111.117411192998, 110.502452373017, 78.6067974120034, None, 99.1464220000097, None]"
CCC[C@H](C)CC#N,"[88.5917206199768, 88.2497282149842, None, None, None, None, None, 99.2279981700178, None, None, 96.2473304200169, None, 98.0112582189865, None, None, 100.848226407993, None, None, 92.4967091269982, None]"
C[C@@H]1C=CCCN1O,"[None, None, None, None, None, None, 64.1941707000087, None, None, None, None, None, 109.397409024025, 108.730366957032, 84.9502858930391, None, 93.7272542760303, None, 71.1519904920271]"
CC/C=C/OCCCCC,"[75.350025702022, 104.066720069, None, 100.48238866099, 63.8741411099963, 87.9246785530201, 88.8213889140033, 87.3950609570018, 89.3993247030066, 100.210677264034, None, None, 84.0585956040075, None, 107.616538482027, 108.033204458009, 95.8030540480328, None, 98.2672818910178, None, 97.1666311050144, None, 97.1747887220295, None, 100.15545647203, None, None]"
CC(=O)OC[C@H](C)C=O,"[95.5583255380443, None, 100.123453513004, 93.4574254059981, None, None, None, None, 97.305310594021, None, None, 97.799787686021, None, None, 100.695114212023, None, None, 88.0313550830361]"
CCCc1occc1C,"[90.4347145530321, 73.438633287961, 110.850092358995, None, None, None, None, 110.115279319996, None, 100.609145479026, None, None, 98.3457205159981, None, 84.1602520620362, None, 117.35736068901, 117.911451136002, 90.0958596929959, None, None]"
On1ccc2nccc-2c1,"[43.935670144006, None, None, None, None, None, None, None, None, None, None, 77.1434464240241, 115.73273988801, 114.155809771032, 111.948233109005, 117.63597468502, 113.13297010101]"
C=CCCCNCC=C,"[None, 99.1708948509836, 74.4570803949936, 81.0277271339907, 84.0033748119686, 68.4806846789942, 92.0229398319815, None, 109.593191831994, None, 105.713303685016, 83.960704200005, None, 97.5268212709968, None, 90.0669942789974, None, 93.2352872199883, 76.6646570570201, None, 106.980871864991, 109.567463962988, None]"
Cc1ccc(C)n1C1CC1,"[109.191586071974, None, None, None, None, None, None, None, None, None, None, 85.4679808180161, None, None, 117.158440336013, None, None, None, None, 99.2405483500217, None, None, None, None]"
CCC(=O)c1ccncn1,"[83.3539029969675, None, None, 92.8248963340256, None, None, None, None, None, None, 100.316098776017, None, None, 87.7502310509968, None, 115.199984746999, 105.996937753014, 107.486644118998]"
C=C(CCCC)OCC,"[None, 100.887759475001, 78.7724597880132, 88.1832122610094, 89.252487596985, 100.948627848025, 66.9922333310069, 89.3754793610312, 118.677639625029, None, 88.2647884310175, None, 97.6228301480397, None, 97.1189404210278, None, 99.6879622670336, None, None, 95.2866141410169, None, 101.45126255704, None, None]"
CCCCN(C=O)C(C)C,"[88.5572076249569, 87.3454877459843, None, 94.1219574369612, 94.8222574809052, None, None, 81.1933895100005, None, 99.9923041320142, None, None, 96.1845795199613, None, 96.7518476559559, None, 91.5642307529626, None, 90.6938757699841, 90.5031130340377, None, None, None, None, None, None]"
C#CN1CCOCC1,"[None, 116.085399945975, None, None, None, None, None, None, 111.751195283003, 93.2955280840145, None, 96.4895488940117, None, None, None, None, None]"
Cc1nc(CC(=O)O)no1,"[114.847952197961, None, None, 105.093324792977, 84.5380124800099, None, 111.773158098019, None, None, None, 93.1681437569794, None, None, 91.017670413987, None, 113.28608229698]"
CC[C@H](OC)C(OC)OC,"[89.3503790010232, None, None, 82.5437888780154, None, 86.012031120998, None, None, None, 100.104628243016, None, None, 96.7863606510114, None, None, 93.7253717489994, None, None, 91.8735926900019, None, None, None, None, None, None]"
CC[C@](C)(OC)C(=O)O,"[90.8921686140186, None, None, None, 84.7231276350419, None, None, 110.439073963999, 100.031209690023, None, None, 97.3391960800068, None, 100.813085904011, None, None, 95.6675121040183, None, None, None]"
C1=COC2=C(C1)CCCC2,"[None, None, None, None, None, None, None, None, None, None, None, 111.884854700022, 111.239147939012, 73.5471923450079, None, 84.0767933650329, None, 97.4239097950069, None, 97.5512941220063, None, 85.7158468730324, None]"
CC(C)C(C)(C)CO,"[84.8567870520254, None, 81.7299097050014, 86.0942347999688, None, 82.0656270199742, 95.431568719972, None, None, None, 93.572887061992, None, None, None, None, None, None, None, None, None, 94.1137998200174, None, 102.803544452015]"
CC/C(C)=C/CC(=O)O,"[75.6556225849995, 95.6693946309779, 97.8775988019672, None, 95.8796101459822, 79.2581517539997, None, 111.588670451985, 99.785226162002, None, None, 85.1215958499989, None, 86.5692591130179, None, None, 107.795378547003, 78.0470593839899, None, None]"
CCOC/C=C/C(C)(C)C,"[87.3655680340049, 85.4999837770067, 71.2398417520549, 95.1749175390493, None, 96.4895488940117, 72.7565310050067, None, None, 101.306935487048, None, None, 93.6042625120554, None, 80.4278285300428, None, 107.283331203012, 106.426781418034, 100.862659115064, None, None, None, None, None, None, None, None]"
COC(OC)[C@H](C)N,"[None, 88.8853948319844, None, None, None, None, None, None, None, None, 94.234909056997, None, None, None, None, 101.121192823018, None, None, 99.924533160007, None]"
CN(C)C(=O)C1CC=CC1,"[89.5725171869974, None, 91.7261280750532, None, 79.987944721012, None, None, None, None, None, 91.2096881680373, None, None, None, None, None, 90.3198804060366, None, None, None, None, None, None]"
C=CCN1C[C@H](C)OC1=O,"[None, 93.8245181710344, 79.6296370819892, None, None, None, None, None, None, None, 109.781444532018, None, 107.618421009022, 78.4492926530087, None, 91.7211080030302, None, None, 101.79827503402, None, None]"
CCC[C@H](C)C[C@H](C)O,"[88.8653145439637, 87.16351013598, None, None, None, None, None, None, 100.136003693008, None, None, 96.6527012340279, None, 96.7907532140003, None, None, 99.0202926910071, None, None, 96.4399756830299, None, None, 100.99694604101, None, None, 103.732885281023]"
C=C/C=C/[C@H](C)OCC,"[None, 114.903800498962, None, None, None, None, 87.1547250099665, 87.2243785090047, 110.209405670008, None, 107.304666508994, 107.875072190016, 108.480618375021, None, 101.501463277021, None, None, 93.5415116119999, None, 101.200886465995, None, None]"
C#CCCCCC(=O)OC,"[None, 124.731218948012, 78.9117667859825, 89.9603177490171, 85.8413486730009, 94.4463795900338, None, None, 92.9165126479727, None, 88.0627305330282, None, 99.1740323960113, None, 98.4881650590308, None, 92.5149068880236, None, 98.2139436260098, None, None]"
CCCN(CC)CCN,"[88.9694810379861, 81.6866115840037, 77.1842345089924, 76.9407610170008, 83.5547058770313, 78.5377714219994, 74.9302221810118, 87.6266117780236, 100.770415292012, None, None, 96.9219025950259, None, 96.083550571038, None, None, None, 99.4118583070173, None, None, 94.9163838310243, None, 88.6971421320316, None, 100.825008575016, None]"
C=C[C@H](C)C(=C)CN(C)C,"[None, None, None, None, None, 90.5903367850315, 68.6482295819992, 81.839096271011, None, 109.65970778604, None, 106.416741274024, None, 100.58718266401, None, None, 109.800269802042, None, 82.2425845580268, None, 91.465711840033, None, None, None, None, None]"
C=C1C[C@@H]1C1CCCCC1,"[None, None, None, None, None, None, None, None, None, None, None, 106.616916645018, None, 97.5155261090253, None, None, 94.473362477037, None, None, None, None, 97.3674339850425, None, None, None, None, None]"
CCCc1cccc(=O)[nH]1,"[89.2487225430302, 75.0632540889969, 104.00961674993, None, None, None, None, None, None, None, 100.381359712031, None, None, 96.6445436170128, None, 86.0283463550281, None, 115.009222011017, 109.331520579013, 114.52792260802, 96.6614863599343]"
C=C(C#CC)CO,"[None, 135.789810054986, None, 124.086767204963, None, 83.5308605349845, 111.242912993002, None, 87.1540975010038, None, None, None, None, None]"
C/C(=N\CC#N)NC#N,"[96.4481332999736, None, 70.6462182379842, None, None, 86.9244292069773, None, None, 94.4501446440243, None, None, 79.2361889390195, None, 97.9472523010054]"
CCNCCCOC,"[82.3774989930072, 83.6306344659822, 82.6259925570218, 81.6470785169965, 85.8928044110136, 85.6970216030086, 83.7912767700047, 100.306058632042, None, None, 90.333058095039, None, 93.9839054570243, 90.2897599740414, None, 98.7598764560226, None, 93.7184691500168, None, 95.2953992670304, None, None]"
O=C1[C@H]2O[C@H]2[C@H]2CO[C@@H]1O2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 96.3960500530338, None, None]"
C=C/C=C/C1CCCC1,"[None, 114.426266149991, None, None, None, None, None, None, None, 110.216935778024, None, 107.027935040015, 107.405695458024, 106.477609647049, 74.2449823530297, None, None, None, None, None, None, None, None]"
CCC[C@H](C)OC=O,"[89.4005797210035, 89.214837056973, None, None, None, 102.32726512104, None, None, None, None, 97.3071931210162, None, 98.4235316320157, None, None, 101.762507021039, None, None, 97.5469015590174]"
CCCCOOCC,"[88.9795211820321, 88.4913191799806, 86.3835164489875, 68.0477034689816, 37.2206963350166, 68.2648215830042, 88.2610233769913, 100.29288094304, None, None, 96.7392974760233, None, 97.7702947630241, None, 94.1640005400334, None, 94.4043364870329, None, 101.478245444008, None, None]"
CCCC/N=C1/CCCO1,"[89.150831138992, 88.2785936289826, 77.5519547829914, 83.2610316650237, None, None, None, None, None, None, 99.911982980003, None, None, 97.1490608530231, None, 98.2371614590225, None, 85.9906958150162, None, 90.9793923650124, None, 97.3134682110361, None, 94.9559168980315, None]"
N#CCN1CCNCC1,"[None, None, 74.2261570829702, None, None, None, None, None, None, 81.7361847950212, None, 93.618695219019, None, 98.1179347490025, None, 97.4759930420181, None, None, None, None]"
O=CNC1CC1,"[None, 93.971355276949, None, None, None, None, 92.9623208049997, 102.252591550015, None, None, None, None, None]"
CO[C@@H]1C[C@H](N)CC[C@@H]1C,"[84.2556334300451, None, None, None, None, None, None, None, None, None, 94.5336033410276, None, None, None, 98.1449176360414, None, None, 99.7802060900504, None, 97.2733076350304, None, 97.2620124730233, None, None, 98.4429844110379, None, None]"
CC(=O)/C=C/C=N/O,"[None, None, 96.4650760429665, None, 113.757969064966, None, 66.128780947011, 94.7080508430152, None, None, 111.277425988022, 108.84833864902, 96.7964007950218, 81.671551368006]"
CCCCCCCNC=O,"[89.2989232630461, 87.5375055000345, 88.0376301730203, 87.3730981419859, 88.7749532480135, 82.4735078700145, None, 100.009874384041, None, 100.160476544053, None, None, 96.8403264250535, None, 97.3222533370139, None, 96.9953211480189, None, 96.9212750860632, None, 97.8455958430837, None, 92.8951773420622, None, None, 93.8358133330415]"
NC(=O)[C@@H]1CCCN1C=O,"[107.360514810031, None, None, None, None, None, None, 96.0860606070317, None, None, 115.789843207008, None, None, 98.9324414310149, None, 97.9880403860094, None, 91.1005016020276, None, 94.3679409650178]"
O[C@@H]1OC[C@@H]2CCCC[C@@H]21,"[None, None, None, None, None, None, None, None, None, None, None, 102.647294711017, None, 92.2450780179914, None, None, 96.3100813200012, None, 96.960808152999, None, 97.6485580170105, None, 97.0957225880151, None, None]"
COCCCC(OC)OC,"[85.801815605958, 86.0101485940027, 86.1325128489791, 90.1680232279207, 87.7270132180198, 89.2060519309952, None, None, None, 94.7588790719939, None, None, 93.7962802659987, None, 98.3576431870037, None, 99.3823653840204, None, 94.7889995040249, None, None, None, None, None, None]"
N#C[C@]1(C2CC2)CCN=N1,"[None, None, None, None, None, None, None, None, None, None, None, 105.353741028032, None, None, None, None, 98.461809681026, None, 85.5332417540297, None]"
CCn1cnc(=O)cc1N,"[84.282616316977, 74.534264001977, None, None, None, None, None, None, 107.158456912006, None, 99.4451162840046, None, None, 92.3128489899987, None, 102.113284552045, 114.980356597019, 87.9372287330241, None]"
CNC1CCC(C=O)CC1,"[82.066882037971, 83.2403238680046, None, None, None, 82.477272924005, None, None, None, None, 91.0258280310378, None, None, 93.3984395600044, 89.389284559032, None, None, None, None, 84.0843234730139, 87.8889105400034, None, None, None, None]"
NNC1=NC(=O)NOC1,"[75.5928716850152, None, None, None, None, None, None, None, None, 84.8913000470096, None, 77.1892545810154, 90.9781373470155, 85.5558320780083, None]"
CC[C@H]1CC[C@H]1CC,"[88.1135587619713, None, None, None, None, None, 88.1091661989824, None, 99.7733034910321, None, None, 96.0609602470237, None, None, 98.8257649010345, None, 98.8119597030337, None, None, None, None, 99.7814611080115, None, None]"
C1CC1[C@@H]1CC[C@@H]1C1CC1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 104.263757895038, None, 99.1608547070089, None, 99.1934851750336, None, None, 104.276935584005, None, None, None, None]"
C[C@@H]1CNn2cnnc2C1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 92.863174383036, None, 79.6691701490321, 117.725080963045, 85.5413993710448, None]"
C[C@@H]1NCCCN1C,"[None, None, None, None, None, None, 80.7748410069871, None, 100.828146120044, None, None, None, 97.9045816890418, 92.5174169240172, None, 99.1853275580185, None, 90.7986697730406, None, 91.8723376720407, None, None]"
Nn1ccoc1=O,"[57.3022393530023, None, None, None, None, None, None, 83.5565884040265, None, 121.342042839008, 119.489636271012]"
CC[C@@H]1CC[C@@]1(C)CO,"[88.4869266169917, None, None, None, None, None, None, 94.9132462859965, None, 100.060075104021, None, None, 96.3044337390154, None, None, 98.7893693790194, None, 99.4193884149983, None, 98.7655240370083, None, None, 94.2217313680303, None, 103.262881040032]"
C[C@@H]1CNCC1(C)C,"[None, None, None, None, None, 84.9590710190169, None, None, 99.2825914529869, None, None, None, 88.8370766389994, None, 90.5401360650156, 89.5034911969933, None, None, None, None, None, None, None]"
C=C=C[C@H](OC=C)C(C)C,"[None, None, None, None, 101.429299741953, None, None, 88.2610233769556, None, 89.3095909159835, None, None, None, 107.408833003016, 113.830760108996, None, 94.4576747520053, None, None, None, None, None, None]"
C#C/C(C)=C/CNCC,"[None, 132.918956379993, 90.5451561370029, None, 92.5851878959888, 62.9040121960201, 83.9927071589955, 82.4735078699788, 126.412943068011, 87.8920480849955, None, None, 107.248190699029, 69.8856773300139, None, 93.3670641100123, 90.3958089950233, None, 100.387007293016, None, None]"
O=C1C=C(C2CC2)CC1,"[None, None, None, 113.777421843988, None, None, None, None, None, None, 114.924508296017, None, None, None, None, None, 84.6622592620172, None, 92.2162126040286, None]"
CN1C=C[C@H](O)N(C)C1=O,"[84.9785237980034, None, None, None, None, None, 96.3420842789917, None, None, None, 93.7831025770319, None, None, 110.421503712043, 115.224457598044, None, 105.102737428024, 94.0046132540434, None, None]"
C[C@]1(C(N)=O)CCCN1O,"[None, None, 104.812200761009, None, None, None, None, None, 59.7419943450134, None, 101.336428410009, None, None, 115.832513819007, None, 97.3153507379956, None, 96.4493883180061, None, 93.3557689480051, None, 66.537289306014]"
CC(=O)[C@@H]1NC=C(C)[C@@H]1C,"[83.8151221119802, None, None, None, None, None, 107.86503204597, None, None, None, 93.6456781059865, None, None, None, 79.320902653984, 111.283701078006, 83.2541290660054, None, None, None, 99.4777467519936, None, None]"
COC1CC(=O)NC(=O)C1,"[87.0317332459917, 85.7214944540181, None, None, None, None, None, None, None, None, 95.8068191020233, None, None, 94.0692466810586, None, None, 121.429894099036, None, None]"
C=CC(=O)NC(=O)CC,"[None, 97.6159275489858, None, None, None, None, 89.1878541699698, 85.8564088889985, 109.209783833035, None, None, 114.721822889029, 91.1099142370038, None, 100.549532124034, None, None]"
Cc1nccnc1CCO,"[100.76476771099, None, None, None, None, None, None, 79.0316210050366, 98.1480551809978, None, 91.0001001620314, None, None, 107.231875465035, 107.48789913703, 90.4855427820108, None, 93.6808186100048, None, None]"
CC(=O)C1=CNC(=O)CC1,"[None, None, 102.224353644908, None, None, None, None, None, None, None, 96.2385452940034, None, None, 109.238649246997, 99.1100264779946, 90.1881035160127, None, 82.9008414990056, None]"
NC(=O)/C(C=O)=C/CC=O,"[None, None, None, 94.7883719950264, None, None, 92.5632250810086, 62.6046904030267, None, 112.817960583021, None, 84.6258637400734, None, 75.0117983510198, None, 88.8609219810105]"
C1N=N[C@@H]2O[C@H]12,"[None, None, None, None, None, None, None, 88.8546468910263, None, None, None]"
C#CC[C@H](O)CCN(C)C,"[None, 126.572330354001, None, None, None, 84.7519930490403, 82.7157263439736, 82.6285025929798, None, None, 89.7042940770214, None, None, 109.149542969008, 98.456789609003, None, 91.9940744180544, None, 93.5741420800245, None, None, None, None, None]"
C=CC[C@](C)(O)CCCC,"[None, 100.89591709198, None, None, None, None, 87.7728213749755, 87.2105733109682, 89.3886570499979, 109.76450178899, None, 105.087049702992, 85.6756862969911, None, 100.125963548998, None, None, 104.878089206021, 96.9683382610157, None, 97.8543809689902, None, 97.1321181099946, None, None, None, None]"
C=Cc1ccc(N)nc1,"[None, 117.270136938052, None, None, None, 108.012496661026, None, None, None, 109.064829254044, None, 102.216823537034, 109.805917383028, 111.960155780046, 94.9690945870339, None, 105.867670899019]"
C#CCN(CC#N)C(C)=O,"[None, 115.875811939969, None, None, None, None, 95.0556908289936, 88.4524136219718, None, 131.893606674014, 81.7801104250173, None, 84.00902239299, None, 98.0884418260056, None, None]"
CCC(C=N)CC,"[None, 76.0923688490026, 91.3063245539717, None, None, None, None, None, None, None, None, 83.8628127960024, 98.6544549440034, 88.0771632399918, None, None, None, None, None]"
CN1C[C@@H]1C1=NCCO1,"[78.7197490320393, None, None, None, None, None, None, None, None, None, 95.2062929890414, None, None, 104.908209638016, None, None, 85.5301042090376, None, 93.9274296470243, None]"
C1=c2ccccc2=CCC1,"[None, None, None, None, None, None, None, None, None, None, None, None, 110.702627744011, 110.521277643005, None, None, None, 57.9140606280271, None, None, None]"
CC(C)CN(CC#N)N=O,"[86.9457645129591, None, 79.8134972189887, None, 58.4374031340255, None, None, 44.5305486759666, None, None, None, None, 93.2729377600002, None, None, None, 89.5273365390045, None, 80.4384961830159, None]"
CC(=O)[C@@H]1CCCCO1,"[85.2420775780158, None, None, None, None, None, None, None, None, 92.9579282420108, None, None, None, 99.0435105240198, None, 97.9598024810094, None, 99.0736309560151, None, 93.7818475590351, None]"
N[C@H]1CCCCCC[C@H]1N,"[None, None, None, None, None, None, None, None, None, None, 99.3666776589887, None, None, 95.1052640400111, None, 92.7426926550192, None, 92.5368697030038, None, 92.5130243609926, None, 92.7219848580001, None, 93.8540110939956, None, None, 99.3792278389926, None]"
CO[C@H]1OO[C@H]1OC,"[None, None, None, None, None, None, None, None, 97.1678861230469, None, None, None, None, 97.1609835240287, None, None]"
CCOCC#N,"[90.5853167130085, 89.0347419739997, 76.1344119520034, None, None, 101.660223054012, None, None, 96.1726568490271, None, 84.9898189600106, None]"
Cc1coc(=O)c(C)c1,"[107.09633352102, None, None, None, None, None, 108.402179750005, None, None, 89.4903135079909, None, None, 111.184554656007, 86.3810064129938, None, None, 109.961539614992]"
C=C=CC1=CCCCC1,"[None, None, None, None, None, None, None, None, None, None, None, 86.052819206002, 108.506346243992, 80.4912069389898, None, 97.4301848849911, None, 97.2726801259964, None, 86.379751394997, None]"
Cc1nccn2cccc12,"[100.582162592023, None, None, None, None, None, None, None, None, None, None, 90.1504529760364, None, None, 109.562443891036, 114.767631046021, 118.99829672404, 117.301512388044, 118.146139502016]"
C/C=C/c1cccc(=O)o1,"[105.012376132003, None, 119.428767897988, None, None, None, None, None, None, None, 81.1193434480091, None, None, 108.364529209993, 110.734630703001, 115.519386828013, 109.839175360015, 114.921998260023]"
COC(=O)C(C)(C)OO,"[None, 100.813713413009, None, 90.7390564180128, 82.7301590509729, None, 63.8251954080128, 48.1305678090089, 98.7197158800169, None, None, None, None, None, None, None, None, 87.8606726350033]"
CC(C)(C)C[C@H](O)C(=O)O,"[86.2416994150245, None, None, 87.6084140169982, None, None, None, None, 113.800012168002, 102.043631053007, None, None, None, None, None, None, None, None, 100.08894051802, None, None, 105.652435312027, None]"
C#C/C=C/C(=O)O,"[None, 138.15363645801, None, 107.785338403028, None, None, 133.153017237044, 101.871693587049, 114.502822248047, 113.58728661704]"
OC/C=N/CCO,"[86.7531192499817, 90.0268337029918, None, 81.5906027069964, 77.2476129179751, 97.5462740499833, 106.485139754994, 77.2388277919973, None, 100.508116529996, 86.8685809060113, None, 95.081418698, None, 104.138256094998]"
C=CCC(=O)CCCC,"[None, 93.4128722670036, 69.8335940829671, None, 83.5296055169876, 82.7935374599912, 87.624729250957, 89.2493500519572, 109.644647570007, None, 106.356500409998, 80.3073468019903, None, 89.5750272229911, None, 97.6918561380081, None, 97.0210490169896, None, 99.7055325189892, None, None]"
C=C(CC(=O)O)C(C)C,"[None, 92.125223798973, 81.4205477680334, None, 110.748435901002, 95.9348309380212, 74.9339872350023, None, 109.928909147003, None, 82.8092251849159, None, 112.120170574999, 82.992457813024, None, None, None, None, None, None]"
c1cc2c(c3c1CC3)C2,"[None, None, None, None, None, None, None, None, None, None, None, 111.055915311011, 109.359130975014, 92.7822257219907, None, 92.9836561110172, None, 88.697142131996, None]"
C/C=C/C=C/[C@@H](O)[C@H](C)O,"[102.647922220015, None, 115.903422336007, None, None, None, None, None, None, 81.6702963500092, None, None, 106.886118006016, 108.406572312994, 107.354239720011, 108.965682832009, None, 105.141015476999, None, 101.352743644004, None, None, 104.899424512002]"
CCNc1ncccn1,"[81.8378412529785, 90.3211354239978, 109.332148087975, None, None, None, None, None, None, None, None, None, None, None, 102.392526057018, 104.684816434009, None, None]"
C/C=C(\CC)CCC,"[100.253975384996, None, 94.8216299719781, 75.0820793589851, 95.4767493680006, 73.7423476439789, 88.8308015490152, 84.9841713789535, None, None, 106.40795614801, 84.0165525010066, None, 100.082665428, None, None, None, None, 96.6276008740199, None, 100.090195536017, None, None]"
O=C1C=C(O)CC(=O)O1,"[None, None, None, 116.315695749, None, None, None, None, None, 116.254827376011, None, 83.4756397430169, None]"
C=C(C#N)[C@](C)(O)CC,"[None, None, None, None, None, None, None, 90.87522587099, 111.49015153902, None, 101.191473831019, None, None, 104.350354136998, 97.39441687201, None, 98.7598764559869, None, None]"
CN1CCN(C)OC1,"[85.6512134460172, None, None, None, 75.6267571709297, None, None, None, 91.8823778160154, None, None, 91.8735926900019, None, 93.4216573930171, None, 94.8730857100266, None, None, 92.7815982130279, None]"
COCCOC(C)(C)C,"[None, 85.7767152459857, 81.5272242979781, 84.8925550649708, 84.0410253519805, 84.8404718179596, None, None, 95.3801129819949, None, None, 94.9521518440053, None, 93.7259992579978, None, 100.226992498028, None, None, None, None, None, None, None, None]"
CCC(=O)[C@@H]1CCCO1,"[83.7002879650204, 84.1696646969768, None, None, None, None, None, None, None, 100.184949395027, None, None, 88.570385313995, None, None, 96.892409672029, None, 97.140903236008, None, 92.6347611070063, None]"
C=C/C=C/COC,"[None, 115.12907623, None, None, 65.1931650279833, 84.3064616589881, 110.228858448994, None, 106.268021641007, 108.100347921018, 108.418494983999, 74.3378536850092, None, 95.3976832340219, None, None]"
CCc1ccoc1,"[79.3792609909437, 107.95162828793, None, None, None, None, None, 100.211304772996, None, None, 87.9541714759813, None, 117.912078644929, 117.495412668982, 117.962906873979]"
N#Cc1cccc(N)c1O,"[None, None, None, None, None, None, 105.926656745013, None, 113.941201693003, None, 113.068336673995, 112.457770417003, 111.581140344004, 85.4046024089978, None, 76.8673424640078]"
C=CC(C)(C)C/C=C/C,"[None, 96.516531781015, 73.1844921429963, None, 57.8111491520015, 100.734019769996, None, 101.251087185975, 109.263122098007, None, 105.688830834007, None, None, None, None, None, None, 85.3964447920184, None, 106.380973261007, 106.300652109032, 86.4945855420281, None, None]"
CC(CN(C)C)CN(C)C,"[86.8961913020129, 78.225899449002, None, None, None, None, None, None, None, 100.137886220003, None, None, 93.5471591930213, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
NC/C=C/CNCCCN,"[72.9717665919983, 92.9102375579885, None, 92.4126229209964, 68.4511917559973, 83.3288026369596, 80.6920098189822, 80.996979192997, 86.3113529139913, 99.8423294810005, None, 76.9250732920047, None, 108.072737525016, 107.898290022993, 77.1578791309876, None, 92.6824517909929, 90.1033898010125, None, 97.7106814079963, None, 90.2979175910208, None, 98.8301574639878, None]"
CC[C@H](C(=O)OC)N1CC1,"[91.0132778509981, None, None, None, 99.7971488330076, None, None, None, None, None, 99.8944127280117, None, None, 97.9472523010054, None, None, 98.2221012430249, None, None, 104.634615714029, None, None, None]"
OC12C=CC(CC1)CC2,"[103.725982681969, None, None, None, None, None, None, None, None, None, None, 110.759103554011, 109.957147052003, 102.935948851002, None, None, None, None, None, None, None, None]"
CC(=O)C[C@@H]1CC(=O)N1,"[86.4249320429899, None, 83.2647967189785, None, None, None, None, None, None, 94.9352091010124, None, None, 91.2868717750208, None, None, 99.7055325190249, None, 109.523538333027]"
N[C@@]1(O)COC1=O,"[None, None, None, None, None, None, None, 102.979874480998, None, 105.553288889992, 99.7889912159925, None]"
CCC[C@H](N)CCO,"[88.4066054650161, 88.243453125, None, None, None, 89.8730939979876, 98.0972269519834, 100.774807855, None, None, 96.2335252220161, None, 97.6924836470066, None, None, 100.299156033024, None, 99.1470495090081, None, 91.6269816530181, None, 105.152938148004]"
O=C1CC[C@H](CCCO)O1,"[None, None, None, None, None, 90.5326059569989, 86.6966434399816, None, None, None, 93.5214313240149, None, 97.2933879230154, None, None, 97.2099292260121, None, 98.1951183560216, None, 93.3626715470233, None, 105.152310639006]"
CC1=C(O)C(=O)CN1C,"[109.120677555046, None, 117.073726621013, None, None, None, None, None, None, None, None, None, 75.8087347810409, 75.390813787026, None, 87.4866772710202, None, None]"
CN1OC[C@@H]2CCC[C@@H]21,"[67.2181365710429, None, None, None, None, None, None, None, None, None, 94.2788346870288, None, None, 93.9311947010147, None, None, 96.9777508960276, None, 98.3846260740426, None, 98.9217737780418, None, None]"
C1=C[C@@H]2C[C@@H]3O[C@@H]3C[C@@H]2C1,"[None, None, None, None, None, None, None, None, None, None, None, None, 111.965803361032, 112.151546025027, None, 91.7807213580224, None, None, None, 93.9889255290473, None, None, 83.3777483390143, None]"
CC[C@H](C)c1nnc(N)o1,"[90.1943786059968, None, None, None, None, None, None, 118.132334304015, None, None, 99.4250359960197, None, None, 97.2576199100344, None, None, 100.840068791014, None, None, 90.3575309460129, None]"
CC(C)[C@@H]1C[C@H](C)CC1=O,"[87.1038967810235, None, None, None, None, None, None, None, None, None, None, None, None, 94.901951124025, None, None, None, None, 96.6959993550256, None, None, None, None, None, 90.9574295500321, None]"
CCC(=O)/C=C/C(=O)OC,"[83.8113570579897, None, None, 96.081040534973, None, 103.155577001018, None, 87.7439559610127, 95.5815433710214, 100.368182023028, None, None, 87.9911945070305, None, 107.639128806005, None, None, None, None]"
O=C=Cc1cccnc1,"[None, None, None, None, None, None, None, None, None, 96.2360352580097, 110.296001912039, 111.817083728015, 106.968321685022, 105.036848983012]"
CC(C)CC[C@H](C)CC#N,"[86.4952130510265, None, 85.1592463900109, 88.4599437299885, None, None, None, None, None, None, None, None, 93.9086043770004, None, None, None, 96.389774963014, None, 97.2933879230154, None, None, 100.995691023013, None, None, 92.617190855015, None]"
C/C(=C\C#N)CCC(C)C,"[101.298777869962, None, None, None, 99.592580898989, None, 86.6433051750093, 87.2977970619977, None, 87.6184541610085, None, None, 106.560440835018, 83.596121470998, None, 97.9403497020228, None, 94.6478099790246, None, None, None, None, None, None]"
CCON(OCC)C(C)=N,"[90.160493120011, 52.2181614349616, 40.9932804430155, None, None, None, 69.6685592159914, 99.9013153270299, None, 101.42867223299, None, None, 95.9831491310062, None, None, None, None, None, None, 94.6289847090008, None, None, 95.6530793970191]"
C=C=CCC(C)(C)C,"[None, None, None, 73.43612325211, 86.6520903010585, None, None, 89.7099416580785, None, None, None, None, 100.281585781069, None, None, None, None, None, None, None, None]"
CCCCC(=O)[C@H](C)O,"[89.5637320609839, 88.0872033839665, 83.0294808440019, 86.4927030149615, None, None, None, None, 99.5875608270017, None, None, 97.2946429410123, None, 98.1888432660018, None, 89.6904888789849, None, None, 101.080404738014, None, None, 105.19309872401]"
CN(C)/N=C/C(=O)O,"[None, None, 66.7619375280176, None, 98.5841739360025, None, None, 90.0299712480195, None, None, None, None, None, 106.727985738023, 112.239397285019]"
CCO/C=C(/C#N)C(=O)O,"[None, None, 105.717068739043, None, None, None, 97.3567663320338, None, 109.583151688055, None, None, None, None, None, None, 112.65731827907]"
CC[C@H](N)C(=O)CN,"[90.2803473389938, None, None, None, None, 76.7368205920163, 81.582445090017, 100.41399018002, None, None, 97.5883171530199, None, None, 99.6503117270216, None, 73.1047985000191, None, 99.7569882570376, None]"
CC1(C)C[C@H](O)C=CO1,"[84.528599844998, None, None, None, None, None, None, None, None, None, None, None, None, None, None, 99.1520695810311, None, None, None, 112.548759222023, 108.646280751031]"
COC(=O)[C@@H]1NC(=O)[C@@H]1N,"[None, 102.935321342146, None, None, None, None, None, None, None, None, 98.720343389158, None, None, None, None, None, 99.4890419141434, None]"
CC(C)CCN(C)CCN,"[88.8169963510144, None, 85.9863032519559, 82.3454960340166, 78.1669136030083, 78.2798652230085, 80.5821957440098, 74.3089882710108, 87.2030432030229, None, None, None, 96.6878417380105, None, None, None, 97.6642457420422, None, 93.2961555930486, None, 93.2748202870311, None, None, 91.3728405080177, None, 88.321891750016, None, 100.787985544039, None]"
OCC1=CCCCO1,"[84.1508394269886, 100.178674304972, None, None, None, None, None, None, 104.696111596016, 81.3615619220039, None, 111.787590805018, 83.2139684899998, None, 98.580408882012, None, 95.0086276540054, None]"
O=c1o[nH]c2c1CNCC2,"[None, None, None, None, None, None, None, None, None, None, None, 77.839981414049, 79.8567953400221, None, 95.7578734000399, 90.9241715730448, None, 89.201659368042, None]"
C[C@H](C=O)C(=O)N(C)C,"[None, None, None, None, None, 91.2460836899811, 90.2916425009653, None, 99.4720991710079, None, None, None, None, 91.6652597019929, None, None, None, None, None]"
C=CC(C)(OC)OC,"[None, 96.3226315000408, 75.6945281429726, 76.0340105120072, None, None, None, 109.588171760007, None, 108.586667396003, 101.201513975029, None, None, None, None, None, None, None, None]"
NC[C@@H]1CNCCO1,"[89.2085619670246, None, None, None, None, None, None, None, 101.232261916023, None, 91.3916657780059, None, None, 91.3031870090153, None, 94.1658830670286, 91.7192254760349, None, 95.9988368560022, None]"
C=C[C@H](N)CN,"[None, None, None, None, 88.020059921029, 109.462042451004, None, 105.996310244015, None, 99.4049557080347, None, 90.0851920400228, None, 98.154957780016, None]"
COC(=O)[C@@H]1C=C[C@@H]2C[C@H]12,"[92.5098868159649, 100.159221525985, None, None, None, None, None, None, None, None, None, 98.1725280320073, None, None, None, 114.194087820042, 112.363016557992, None, 108.029439404019, None, None]"
CC1(C)C[C@@H]1N,"[98.3011673770036, None, None, None, None, None, None, None, None, None, None, None, 107.484761592003, None, None, 94.2110637150037, None]"
C=CCCCC(C)(C)CO,"[None, 99.3967980909839, 73.8703594800124, 86.8485006180263, 85.3029459510404, 87.0003577960352, None, 83.0708964380043, 95.6781797570271, 109.494672919029, None, 105.764131914031, 84.0184350280376, None, 95.7095552070192, None, 93.9857879840196, None, None, None, None, None, None, None, 93.5540617920395, None, 103.347594755032]"
CN/N=C(/C)N,"[66.2975808680129, 65.5182146899831, None, 100.604752916002, 102.243806424001, 93.3338061329892, None, None, 77.7025569430036, 88.075908221995, None, None, 78.5233387150001, None]"
CO/C=C/C1CC1,"[59.2393596359626, 100.168634160997, None, None, None, None, None, 97.6912286290097, None, None, 108.129213335016, 105.888378696002, 93.3582789839988, None, None, None, None]"
C[C@H](C=O)CN(C)C,"[None, None, None, None, 79.8919358440047, 78.908001731992, None, 101.059069432032, None, None, None, 88.2095676390142, 89.9358448980075, None, 91.5579556630141, None, None, None, None, None]"
CCOC/C=N/N(C)C,"[87.7678013030238, 85.598502689972, 68.5741835199722, 88.4549236580011, None, 60.0933993849822, 72.459719248007, None, 101.13060545803, None, None, 93.981395420995, None, 79.2901547129903, None, 99.9697138079999, 90.6373999599841, None, None, None, None, None]"
CN1CNC=C1CCN,"[52.6636928249781, None, None, None, None, 92.0172922509601, None, 86.6426776660109, None, 89.4281901170051, None, None, 83.4919549770113, None, 66.9520727550012, 100.105883261013, 80.078933526032, None, 90.2834848840215, None, 98.0457712140063, None]"
CNCCN(C)C(=O)OC,"[82.5431613689456, 84.0780483829941, None, None, 91.5529355909554, 98.5289531439635, None, 98.3319153179973, 90.0858195489499, 91.8773577439924, None, None, 92.8587818200114, 87.434594024009, None, 94.2041611160033, None, 91.679064899958, None, None, 97.9654500619951, None, None]"
COC(=O)[C@]1(C)CCOC1,"[93.5440216479935, 100.390144838009, None, None, None, None, None, None, None, None, 98.3833710560101, None, None, 100.618558114003, None, None, 98.3156000840028, None, 92.6084057290015, None, 93.8132230090272, None]"
CCOC(=O)N[C@H](C)CO,"[90.4717375840099, 95.3776029459656, 101.607512298003, None, 103.345712227966, None, None, None, 97.7307616959456, 101.610022333996, None, None, 96.3834998729941, None, 107.416363111033, None, 102.160975236032, None, None, 94.2010235710112, None, 104.037854655002]"
CCCc1cc[nH]c1C,"[89.1194556889998, None, 106.925651073023, None, None, None, None, 110.436563927969, None, 99.9941866590095, None, None, 96.7342774040359, None, None, None, 117.316572604006, 117.747043778025, 90.4736201110052, 85.7855003720349, None, None]"
C=CCC(C#N)CC=C,"[None, None, 68.3169048300153, None, None, None, None, None, None, None, None, None, None, 89.6107952360078, None, None, None, None, None]"
C[C@]1([C@@H]2CO2)CCC1=O,"[None, None, None, None, None, None, None, None, None, None, 100.048152433016, None, None, None, 102.970461846021, None, 102.033590909033, None, 92.1001234390364, None]"
C#CCCOCC#C,"[None, 124.153910668007, 76.3910631329975, 86.9821600350099, 72.3775155690005, None, None, None, 88.3695824340383, None, 95.1341294540096, None, 81.7932881140197, None, None]"
CC/C(=N/O)c1ccco1,"[78.6206026100043, 98.4605546629579, None, 64.6610373959714, 118.466169091993, None, None, None, None, None, 100.436580503998, None, None, None, None, 81.136286191002, 117.642249775004, 118.436048659997, 117.618404432993]"
CC/C=C(\C=C/C#N)CC,"[67.8456455710281, 98.8734555849855, None, 112.039221914025, None, None, None, None, 77.1233661360034, None, None, None, 75.1523603670216, None, None, None, 103.792498636051, 85.2533727400229, None, 99.1953677020288, None, None]"
CNc1cc(C)ccc1O,"[66.5692922650403, 101.58241193803, None, None, 102.651059765043, None, None, None, 112.408824715019, None, 89.3302987130382, None, None, 80.5194448440256, 110.596578722993, 88.9456356960463, None, None, 111.586160416027, 110.449114108009, 73.0978959010366]"
CO[C@@H]1CC=C[C@H]1O,"[84.2204929258841, None, None, None, None, None, None, None, 96.1230836380096, None, None, None, 85.3079660229921, None, 111.396652698007, 112.602097486995, None, 102.528695509995]"
CCOCCO[C@H](C)CC,"[87.5833136569545, 85.4698633449757, 85.7064342379848, 81.7581476100014, 85.5859525100036, None, None, None, 89.6553483750023, 101.320740685013, None, None, 93.7435695099891, None, 95.008000145007, None, 94.2292614760113, None, None, 100.285350834988, None, None, 98.2948922870194, None, None, None, None]"
COC(=O)CCNC1CC1,"[93.1775563919913, 101.451890066003, None, 93.6205777460142, 78.0181939699914, 79.1226098099496, 93.5509242469761, None, None, None, 98.1769205950319, None, None, 92.7144547500191, None, 91.014532868995, None, 91.5930961670324, 98.212688608013, None, None, None, None]"
CC(C)(CC=O)CC(=O)O,"[84.5568377500337, None, 76.7976889650053, 84.0843234730139, None, 79.9741395230112, 94.1169373650095, None, 109.588171760007, None, None, None, None, None, None, 90.5696289880125, None, 86.0371314810059, 90.6047694920308, None, None]"
CO[C@@]12C=C[C@@H](C[C@H]1N)C2,"[None, None, None, None, None, None, None, None, None, None, None, 92.4088578670416, None, None, 111.759352900018, 111.525919552037, None, 98.058321394046, None, None, 97.0787798450222, None, 104.840438666044, None]"
C=CC(C)(C)[C@H](O)C(=C)C,"[None, 95.1491896700072, 71.8905685850172, None, None, None, None, None, 96.9545330630149, 108.416612456968, None, 106.325752469004, None, None, None, None, None, None, None, 104.035344619008, 110.216308269026, None, 87.5268378470258, None, None]"
CO[C@H](O)CC(C)(C)C,"[84.4294534231056, None, None, None, 84.954678456135, 84.691124676087, None, None, 96.034604869126, None, None, None, 103.939335742108, 98.3130900481162, None, 100.1560839811, None, None, None, None, None, None, None, None]"
OCC12CCCN1CCC2,"[100.002344276025, 81.9407527290041, None, None, None, None, None, None, None, None, None, None, 97.0982326240444, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C1=CC12CCCC2,"[None, None, None, None, None, None, None, None, 105.75409177002, None, 92.6454287600507, None, 95.753480837051, None, None, None, None, None]"
CCNCCCNC(C)C,"[82.317885638015, 81.5366369329899, 82.4866855590168, 80.5388976230121, 79.714350797025, 82.6278750840171, 81.3596793950087, 81.6370383730218, None, 100.362534442043, None, None, 90.2828573750231, None, 92.3241441520415, 90.0023608520179, None, 97.8135928840575, None, 89.3880295410351, None, 92.9573007330124, 89.6315030330268, None, None, None, None, None, None]"
CCOCC[C@H](C)N,"[87.1553525190006, 84.8203915300103, 85.0193118830075, 86.1143150880251, None, None, None, 101.257989785029, None, None, 93.4731131310299, None, 92.8889022520424, None, 98.5013427480332, None, None, 100.097098135035, None, None, 100.29288094304, None]"
N#Cc1[nH]cnc1O,"[None, None, None, None, None, None, 120.369403889003, None, 90.5457836460013, 116.500183394998, 86.2555046129897]"
O=Nc1cnccn1,"[None, 46.313929253994, None, None, None, None, None, None, 107.733882665016, 107.577632924018, 107.917742802015]"
C=C/C=C/CN,"[None, 115.024282226997, None, None, 67.5864843540047, 110.183677800984, None, 107.230620447002, 108.048264674007, 107.497311772007, 70.9016144009815, None, 99.9295532320122, None]"
COC(=O)CC#CCO,"[None, 100.873954277035, None, None, 118.781178610018, None, None, 82.6222275030313, 98.4875375500324, None, None, 83.9914521410343, None, 82.171048532029, None, 104.84232119304]"
Cc1ccc(C(C)(C)O)o1,"[112.259477573004, None, None, None, 104.900052021001, None, None, 81.8177609649936, None, None, 86.4186569530414, None, None, 118.124804196034, 117.895763411042, None, None, None, None, None, None, None]"
CCC/C=C/N=N/CC,"[89.8304233859883, None, 103.078393393999, None, None, None, 55.7089940019942, 69.4872091149855, 99.9182580700228, None, None, 97.3768466200187, None, None, None, 108.756722335001, 108.771782550999, 74.0027638789992, None, 101.064717013018, None, None]"
CC(C)=NOC[C@H](C)O,"[None, None, None, 54.5154718840113, None, None, None, None, 87.6561047010205, None, None, None, None, None, 97.8317906450115, None, None, 101.221594263014, None, None, 107.123943917022]"
OCCCCn1cccc1,"[95.738420620982, 87.1917480409801, 90.2866224289779, 82.4458974740128, 84.1458193550013, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC1(C)CNC(C)(C)C1,"[84.777720918011, None, None, None, None, 80.015555116978, None, None, None, None, None, None, None, None, None, 89.6886063520253, None, 92.1967598250064, None, None, None, None, None, None, 96.2247400960026, None]"
CCCC[C@@H]1CCC(=O)C1,"[88.843979237982, 87.3191323679795, 88.1499542839864, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)N[C@H](CN)C(C)C,"[88.4317058250241, None, 98.4467494649927, None, None, 87.0800514390124, None, 87.7182280919706, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COCCCCC=O,"[85.4635882549202, 86.6100471979863, 87.274579228985, 90.3299205499756, 83.2353037959816, 85.9869307609543, None, 96.0113870360062, None, None, 93.4417376810021, None, 100.27656570901, None, 96.9068423790283, None, 89.9785155100068, None, 89.35163401902]"
CN(C)C(=N)CCN,"[82.6259925569862, None, 93.1963816620151, None, 92.7213573490374, 76.3245471790227, 86.3345707470397, 89.6540933570411, None, None, None, None, None, 93.8182430810146, 93.5741420800245, None, 90.4629524580321, None, 98.7881143610226, None]"
C=COCCNCC,"[None, 102.242551406076, 68.6839975951229, 82.3442410160911, 84.6409239561067, 83.722250780072, 82.4766454151135, 115.586530291129, None, 108.4492429251, 97.7069163541128, None, None, None, 94.1514503601007, 90.401456576116, None, 100.403322527118, None, None]"
CCN(CO)N=O,"[85.3569117250112, 73.4304756709816, 71.6678028900089, 90.5520587359855, None, None, 103.486274244003, None, None, 91.3006769730216, None, None, None, 104.946487687026]"
COC[C@H](N)C#N,"[None, 86.5516888609909, None, None, None, None, 96.2843534510304, None, None, 95.3041843930082, None, None, 102.937203869034, None]"
C=CC(=C)CC(C)=O,"[None, 113.00370324698, None, None, 73.8477691559981, 86.4142643899812, None, 109.962794633024, None, None, 111.034580005029, None, 89.6955089510079, None, 94.8285325710321, None, None]"
NCC(=O)CCO,"[79.8887982990126, 78.5929922140026, None, None, 81.1456988259782, 95.452276516991, 100.407087581001, None, 73.7003045410137, None, 91.5956062029904, None, 93.7391769470002, None, 103.379597713987]"
COCCC1=CCOCC1,"[84.7739558640206, 85.4165250800034, 73.2008073769194, 99.9916766229802, None, None, None, None, None, None, 95.4114884320227, None, None, 93.2352872200239, None, 86.9645897829829, None, 109.827252689045, 78.3237908530402, None, 95.0632209370459, None, 86.1689083710299, None]"
Cn1ccnc1CCN,"[79.8957008979952, None, None, None, None, 108.168118892989, 69.9616059190006, 86.3860264850168, None, 93.2145794230049, None, None, 118.520762374997, 115.289091025024, 86.2247566719959, None, 90.6254772890142, None, 96.7524751650256, None]"
CCNC(=O)[C@@H]1CN1,"[83.1198421399878, 98.8125872119965, 102.390643529987, None, None, None, None, None, 101.076012175025, None, None, None, None, 107.423265710015, None, 105.064459379014, None, 95.527577597015]"
C#CC#CCCO,"[None, 164.320134248971, None, None, 74.0529645989794, 97.8769712930045, 132.683640505016, None, None, None, None, None]"
CN[C@@H](CCO)C(=O)O,"[84.4344734951286, None, None, 88.6557265381005, 96.0277022701077, None, None, 112.128955701084, 93.0024813811123, None, None, 94.4225342481297, None, 97.2714251081422, None, 93.8640512381486, None, 106.971459230121, None]"
CC1=C[C@H](C)C(=O)N1C,"[None, None, None, None, None, None, None, None, None, 85.7108268010094, None, None, 116.517126138027, None, 101.120565314019, None, None, 91.5460329920085, None, None]"
C=COC(C)(C)C(=C)C,"[None, 101.156333327, 54.3592221430134, 74.8216631239292, None, 92.5111418339974, None, 99.6057585879201, 113.221448870036, None, 106.694727761035, None, None, None, None, None, None, 109.083027015034, None, 88.4831615630369, None, None]"
CC/C=N/CCCCC,"[79.2035584710306, None, None, 75.8407377399958, 77.2225125579671, 89.0736475320085, 87.462204419975, 89.2229946739881, 100.474858553009, None, None, 86.1626332810101, None, 95.9417335370037, 85.0111542660281, None, 98.5578185580333, None, 97.3316659720258, None, 97.0467768860317, None, None, None, None]"
COC[C@@H]1NC(=O)[C@@H]1N,"[None, None, None, None, None, None, None, None, None, 95.5125173810173, None, None, 93.9092318859989, None, None, None, None, 97.5412539780317, None]"
CO[C@H](C)CC(C)C,"[84.7306577429872, None, None, None, 86.1714184070236, 87.6648898269983, None, 94.3830011810155, None, None, None, 100.225737480031, None, None, 98.7554838930336, None, 94.7977846300383, None, None, None, None, None, None]"
CN(C)c1cn[nH]c(=O)n1,"[86.4487773849654, None, 101.839063118989, None, None, None, None, None, None, None, 91.0710086790307, None, None, None, None, None, 106.456901849994, 101.387256638988]"
CC(C)[C@@H]1CCC[C@@H]1C,"[87.5569582790211, None, None, None, None, None, None, None, None, None, None, None, 95.3004193390178, None, None, None, None, 95.236413421001, None, 94.5756464440285, None, 95.4296861930124, None, None, 99.4645690630269, None, None]"
CC1=NC(=O)C(C)=C1C,"[None, None, None, None, None, None, None, None, None, 88.3055765160215, None, None, None, None, None, None, None, None]"
COC1=NC=CC1,"[62.908404759009, 109.41497927598, None, None, None, None, None, None, None, None, 113.518260627036, 116.59054469102, 75.0707841970136, None]"
CC1=CN(C)C(=O)[C@@H]1C,"[None, None, None, None, None, None, None, None, None, 83.1989082740022, None, None, 115.377569794015, 91.6853399900135, None, None, None, 101.052794342012, None, None]"
C#CC[C@H](O)CO,"[None, 126.558525156, None, None, None, 97.901444144014, 131.177618905038, 90.0669942790331, None, None, 105.410844347031, 93.656345759031, None, 105.954894650013]"
C=CC[C@H](C=O)C(=C)C,"[None, 99.4407237210514, None, None, None, None, None, 99.9483785020538, 109.612644611016, None, 105.573369178049, 85.0293520270178, None, None, None, 110.466684360036, None, 88.1982724770427, None, None]"
C=C(C(=O)CC)[C@H](C)O,"[None, 94.7149534419621, None, 83.6042790879774, 84.7551305939967, None, None, None, 107.626578626001, None, 89.7726925579914, None, 100.485526206017, None, None, None, 100.463563391002, None, None, 106.746811008011]"
CCN[C@H](C)C(=O)OC,"[83.3325676909857, 85.1893668220062, None, None, None, None, 100.038739798004, None, 100.527569309018, None, None, 91.3019319910184, None, 96.8001658490122, None, 101.305052960017, None, None, 98.3005398680408, None, None]"
NCC[C@@H]1CCCNC1,"[86.3640636700009, 81.1544839520274, None, None, None, None, None, None, None, 98.1681354690184, None, 89.8310508950224, None, 97.2105567350105, None, None, 97.771549781021, None, 98.0589489030087, None, 90.6330073970308, None, 94.2229863860271, 90.4824052370187, None]"
CCC[C@@H]1CNCCO1,"[89.8310508950224, 89.3585366180026, None, None, None, None, None, None, None, None, None, None, 97.1308630920334, None, 98.5145204370356, None, None, 91.5259527040235, None, 93.7761999780137, 91.5661132800292, None, 95.8576473310377, None]"
CCCO[C@H](CC)OO,"[90.0669942789974, 85.5200640649916, 84.3999605000017, None, None, 90.8124749710414, None, 42.1585646559984, 99.843584499033, None, None, 97.7847274700234, None, 92.5738927340173, None, None, 97.4559127540331, None, 100.365671987035, None, None, None]"
COC[C@H](O)CCO,"[87.528092864987, 88.9186528090074, None, None, None, 90.2063012770024, 97.7182115160129, 95.996954329007, None, None, 95.7459507290343, None, None, 106.391640914016, None, None, 91.7386782550215, None, 108.149293623001]"
CC(C)OCCC(C)(C)C,"[85.3945622650588, None, 86.1689083710299, 84.2512408670205, 84.1364067200251, 84.4093731350493, 84.7657982470055, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(C)NC(C)(C)CO,"[80.3242895450189, None, 80.431593583962, 83.6921303480053, 81.4782785959589, None, 78.806345273999, 98.7441887309908, None, None, None, 91.0484183550164, None, None, None, 93.4034596319917, None, None, None, None, None, None, 93.144298415004, None, 104.007734223006]"
CCC[C@H](CC)CN,"[88.5082619229735, None, None, None, None, None, 85.8438587090302, 99.3177319570409, None, None, 96.5002165470205, None, 96.2818434150011, None, None, 96.0822955530055, None, 99.4193884149983, None, None, 89.9684753659965, None, 98.0539288310214, None]"
CC(C)CO/C=C\C=O,"[89.0730200230101, None, None, None, 101.593079591003, None, 102.06684888602, None, None, None, None, 95.9040829970274, None, None, None, None, None, 105.741541590016, 113.966929562009, None]"
Cc1cc(CCCO)no1,"[111.215302597001, None, None, 106.780068984998, 80.6098061400114, 86.2925276440389, 95.3863880720147, None, None, None, 89.1112980720204, None, None, 119.721814601033, 87.4189062990486, None, 95.4918095840696, None, 89.5474168270251, None, 102.069358922049]"
C#CC[C@H](O)/C=C/CC,"[None, 126.15691939598, None, None, None, None, 99.7274953339694, 75.8463853210172, 131.781282563012, 90.4554223500155, None, None, 105.666868018991, 108.725346885009, 106.460666903984, 83.6011415429854, None, 100.427167868986, None, None]"
CCCc1cccnc1N,"[88.048297826029, 76.1984178699845, 102.469082155003, None, None, None, None, None, 106.574873542017, None, 99.9257881780395, None, None, 95.601623659042, None, 87.0587161330306, None, 110.145399752027, 113.224586415028, 106.054668581046, 95.0349830320459, None]"
C[C@H](N)C(=O)NCCN,"[None, None, None, None, 100.126591057961, 101.384119093925, 76.1532372219915, 88.9443806780138, 100.718959553963, None, None, None, 99.678549631986, None, 108.535211658026, 90.2753272670065, None, 88.6136834350283, None, 99.9226506330118, None]"
CCCCC/N=C/N(C)C,"[89.1012579280101, 87.285246881958, 88.8653145439994, 76.3396073949847, 81.093615578967, None, None, 82.7571419379761, None, 100.023679582006, None, None, 97.0191664899944, None, 97.2400496580074, None, 98.8533752970005, None, 85.3449890540056, None, None, 90.5093881239862, None, None, None, None, None]"
C=CCO[C@H](C)C(=O)O,"[None, 96.6721540130144, 71.8466429549854, None, None, None, None, 108.179414054997, 109.851725540019, None, 106.466314485041, 80.6173362480281, None, None, 101.151313255013, None, None, None]"
C[C@]1(O)CCC(=O)N(O)C1,"[None, None, None, None, None, None, None, 73.7649379680289, None, None, 101.288737726023, None, None, 105.519403404042, 98.4605546630292, None, 91.8842603430106, None, 81.1582490059822, 89.0410170639839, None]"
C=C=C[C@H](N)C(=O)O,"[None, None, None, None, None, None, 113.127950028987, None, None, None, None, 103.054548051987, None, None]"
CO/C(N)=N\C(C)=O,"[76.0107926789945, 96.5140217449856, None, None, None, 85.6261130859736, None, 100.786103017008, None, None, 104.142648657987, None, 95.9875416939951, None, None]"
OCC1=CC[C@H](O)O1,"[None, None, None, None, None, None, None, None, None, 79.9339789470413, None, 117.245664087042, 83.0382659700154, None, None, None]"
NCC[C@@H]1CCCO1,"[86.6985259670126, 82.2262693239966, None, None, None, None, None, None, 98.7743091630218, None, 90.700150860004, None, 98.456789609003, None, None, 96.6934893189962, None, 96.2736857980217, None, 92.0110171610116, None]"
CCC1(C=O)COC1,"[89.924549735929, 80.5652530009812, 83.9293287500128, None, None, None, None, None, 100.600987862011, None, None, 97.4508926820101, None, 88.5070069050123, None, None, None, None]"
C/C=C(\OCC)C(N)=O,"[100.750962513025, None, 99.6735295600343, None, 88.5565801159942, 97.4935632940451, 103.213935338013, None, 83.8232797290309, None, None, 110.763496117036, 94.4620673150299, None, 101.220966754015, None, None, 113.813817366039, None]"
CCCN1CCCC(=O)C1,"[88.8232714410342, 80.8846550819596, 81.3609344129699, None, None, None, None, None, None, None, 100.551414651029, None, None, 96.7349049129987, None, 92.0637279170212, None, 90.9216615370154, None, 96.6677614499898, None, 88.5007318150282, None, 73.5817053400278, None]"
C=C(C)C(=O)NC1CC1,"[None, None, 95.1247168189977, None, 91.2893818109788, None, None, None, None, 108.48501093801, None, 88.6218410520078, None, None, 99.6377615470176, 100.722724608025, None, None, None, None]"
C=CC(C)(CO)CO,"[None, 97.1929864829836, 75.8068522539743, 71.1450878929732, None, None, None, 108.225222211988, None, 104.578139903993, 99.8341718639854, None, None, None, None, None, None, None, None]"
O=C[C@H](O)CCC(=O)O,"[None, None, None, None, 87.5393880269941, 96.3703221839917, None, 112.573232072997, 90.9611946040226, None, 111.298761294004, 99.5392426340167, None, 92.5613425540133, None, 114.199735400992]"
C[C@H](O)[C@H](C)C=O,"[None, None, None, None, None, None, 99.88374507511, None, None, None, 103.661349255132, None, 100.020542037121, None, None, 87.9466413681073]"
Cc1cccc(=O)n1N,"[107.005344716036, None, None, None, None, None, None, None, None, 88.337579475012, None, None, 114.603223688008, 109.657825259045, 114.389243119013, 84.3039516230301, None]"
Nc1ccnc(CO)c1,"[108.803785510025, None, None, None, None, 98.0250634170229, 88.5295972290266, None, None, 99.0566882130222, None, 113.607994414024, 106.719828121008, 79.2079510340195, None, 103.971338701027, 113.210153708029]"
CC(C)OCOCOCO,"[85.0023691399076, None, 83.517682845875, 88.263533412878, 86.6081646709197, 87.2952870258257, None, 89.7463371799152, 98.1317399468606, None, None, None, 91.9426186799346, None, None, None, 95.9938167839079, None, 95.028707941919, None, 95.4202735579292, None, 105.331778212874]"
CC[C@H](O)[C@@H]1CCCN1,"[89.8843891600304, None, None, None, None, None, None, None, None, 99.9759888980198, None, None, 97.5155261090253, None, None, 106.906198294037, None, 96.3985600890275, None, 96.4638210250054, None, 90.6913657340261, None, 92.9296903370108]"
COC1CCC(CO)CC1,"[84.0786758920281, 85.7371821790142, None, None, None, 85.0462947700107, 95.0713785540253, None, None, None, 94.3899037800694, None, None, 94.3171127360391, None, None, None, None, 96.638896036027, 93.316863390032, None, 101.863535970034, None, None, None, None]"
CCc1c(C)cc[nH]c1=O,"[None, 104.750704878985, None, 101.383491585033, None, None, None, None, None, None, None, None, None, 86.5862018560108, None, 89.6867238250301, None, None, 114.502822248012, 111.71228972503, 95.4535315350592]"
OCC#CC1CC1,"[81.4192927500009, 117.565693677019, None, 133.634316640006, None, None, None, None, None, None, 97.4778755690133, None, None, None, None]"
O=CC#CC1CC1,"[None, 114.035328043015, None, 136.154392783993, None, None, None, 85.7076892560173, 95.26904388899, None, None, None, None]"
O=C(O)NCCO,"[None, 113.409074060991, 105.375076334014, None, None, None, 113.939946675042, 109.812192473012, None, None, 91.4625742950052, None, None]"
CN=c1ccn(C)cc1,"[77.2934210750021, None, None, None, None, 63.4505725349956, None, None, None, 79.4282066930341, None, None, 114.401165790054, 110.427778802027, 90.6474401040301, None, None, None, None]"
CC1(CC=O)CC1,"[97.0323441789968, 87.8650651979923, None, None, None, None, None, 98.3519956060179, None, None, 87.1992781489967, None, 87.7985492440175, None, None, None, None]"
CC[C@]1(C)CCN1,"[None, None, None, None, None, None, None, None, None, None, 97.5092510190055, None, 100.595967790024, None, None, 100.47423104401, None, 93.1198255639944, None, 93.4637004960179]"
CC(=O)[C@H](C)C(=O)NO,"[None, None, None, None, None, None, 81.1927620010021, 75.22138635699, 94.6672627580112, None, None, None, 100.862659114993, None, None, 86.0735270029854, 77.3844098799864]"
CC(C)(CN)C(N)=O,"[80.2910315679959, None, 71.7223961730137, None, 83.9506640560303, 99.7111801000463, None, None, None, None, None, None, None, 87.9271885890138, None, 95.5953485690222, None, 111.054032784015, None]"
Cc1cccn1CCO,"[110.371930500954, None, None, None, None, None, 81.3672095029897, 97.2155768069265, None, 87.1133094159998, None, None, 117.386853612007, 117.280177081991, 117.509845376017, 94.9985875099951, None, 95.7867388140027, None, 104.805925670989]"
CCC(=O)C(=O)C(C)C,"[82.994967848982, None, None, 74.160896147028, None, None, 76.7801187129783, None, 100.356886861021, None, None, 87.1591175730268, None, 84.7526205580387, None, None, None, None, None, None]"
C/C=C/C(=O)/C=C/C,"[101.631357640014, None, 95.5984861139786, None, None, None, None, 83.5747861650162, None, None, 105.041869054999, None, None, None, None, None, None]"
C#CCCCn1cccc1,"[None, 126.52401216098, 80.8331993439825, 85.1950144029919, 84.2901464249936, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C(C#N)C[C@H](C)O,"[None, None, None, 97.1685136320097, None, None, None, 111.739900121032, None, 87.2312811080229, None, None, 100.953647920013, None, None, 104.905699602022]"
C[C@@H]1[C@H](C(N)=O)C1(C)C,"[None, None, None, 99.8730774220299, None, None, 95.1636223770064, None, None, 97.0386192690166, None, None, None, None, 111.582395362037, None, None, None, None, None, None, None]"
COCCN(N=O)C(N)=O,"[89.2995507719732, 85.5621071679925, None, None, 48.3834539359768, None, 76.8416145950371, None, None, None, None, None, None, None, None, None, None, None]"
CO/N=C1/C=C[C@H](O)C1,"[None, None, None, None, None, None, None, None, None, 96.4393481739958, None, None, 114.746923249002, 114.03344551602, None, None, 89.0033665240076, None]"
CN/N=C(\C)C(C)=O,"[75.621737098978, 66.0490873040339, None, None, 90.9160139560297, None, None, 89.6139327810355, None, None, 86.3866539940152, 86.8083400420207, None, None, 94.8919109800147, None, None]"
C[C@@H]1N=C(N)CNC1=O,"[None, None, None, 103.444231141002, None, None, None, None, None, 101.156960835999, None, None, None, 97.8073177940377, None, 81.8409787980063, None, 107.496056753974]"
CC(O)(O)n1ccnc1,"[None, None, None, 84.7532480670015, None, None, None, None, None, 102.524930456041, None, None, None, None, 119.059792606028, 115.445340766022, None]"
C=C[C@H](CC(C)=O)OC,"[None, None, None, 84.7727008460237, 85.5476744609933, None, None, 87.9234235349876, 109.674768002038, None, 106.894903132029, None, 91.5648582620323, None, 94.8793608000464, None, None, 95.916005668033, None, None]"
C=C/C=C(\C#N)N(C)C,"[None, 117.437054331987, None, None, None, 91.9790142020211, 69.0586204679975, None, 110.286589277027, None, None, 108.965682832009, None, None, None, None, None, None]"
CCc1c(C)[nH][nH]c1=O,"[77.8625717379919, 111.000067009973, None, 109.383603826024, None, None, None, None, None, 100.308568668, None, None, 87.0103979400099, None, 89.9942032350028, None, None, 72.3285698670171, 80.4560664350072]"
CCn1cccc(N)c1=O,"[None, 73.4172979819435, None, None, None, None, 112.133975772964, None, None, None, None, None, None, None, None, 112.740149466967, 113.997677502967, 111.409202877939, 87.5682534409926, None]"
COCCOCON,"[84.2230029620204, 85.4874335970027, 83.6645199520037, 82.0348790789805, None, 58.5371770649876, 54.0661754400042, 95.4817694400236, None, None, 94.9690945869982, None, 97.668010795997, None, 94.7682917069701, None, 82.771574645011, None]"
C/C=C(C)/C=C/C(C)C,"[101.360901260983, None, 98.5640936479818, 111.988393685011, None, 97.2689150720059, 69.7137398639843, None, 80.6035310499916, None, None, 106.534712966011, 90.2069287860008, None, None, 107.38310513401, 106.140637314008, 77.8569241570062, None, None, None, None, None, None]"
O=Cc1cccn1CO,"[None, None, None, None, None, None, 90.1535905210285, 95.9800115860141, None, 92.0756505880268, 117.517375484034, 118.224578127032, 117.540593317047, None, None, 112.436435111057]"
COC(=O)[C@@]1(N)C[C@@H]1CO,"[93.1229631090935, 100.373829604121, None, None, None, None, None, None, 95.5420103041212, None, 98.3476030431717, None, None, 95.2778290151461, None, 108.547761838172, None, None, 90.076406914152, None, 109.812192473119]"
CC(C)OC(=O)CN(C)C,"[88.8998275389836, None, None, 99.5687355570136, None, 83.5785512190424, 75.1693031100502, 81.8849044280024, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COCC(C)(C)CCC=O,"[86.6797006970244, 87.7853715550151, 85.0387646619584, 88.5772879130132, None, 87.49295236104, 83.7856291889833, 85.3769920128891, None, 96.2134449340311, None, None, 94.2531068179154, None, None, None, None, None, None, None, 97.7966501410289, None, 89.1050229820006, None, 91.2636539420081]"
CCCOC(CC)CC,"[90.1799458990333, 84.7545030849983, 85.1065356340013, 86.5272160099814, 83.8195146750047, None, None, None, 99.6867072490367, None, None, 98.2114335900161, None, 92.1942497890127, None, 94.7036582799906, None, None, None, None, None, None, None, None, None, None]"
C/C=N/CCC(C)C,"[None, None, 75.5100404969747, 77.3053437460077, 87.0536960609719, 87.7106979839896, None, 90.5257033580164, None, None, 95.5495404119952, 84.4269433870049, None, 98.9249113229983, None, 94.6365148170175, None, None, None, None, None, None]"
CCOC1=NC[C@@H](C)N1,"[90.5294684120069, 70.1153456239691, 110.304787038017, None, None, None, None, None, None, 101.389139166019, None, None, 96.4694686060268, None, None, None, None, 100.811203377016, None, None, 93.4925659100164]"
CNC[C@@H]1CNCCO1,"[85.0036241579757, 85.1724240789776, None, None, None, None, None, None, None, 91.2818517029978, None, None, 96.5228068709991, 90.2157139120143, None, None, 91.1983930059945, None, 94.4928152559879, 91.4305713360147, None, 95.9166331769958, None]"
COC(C#CC=O)OC,"[None, 69.1069386609112, 117.014113265985, None, 114.595693580027, None, None, None, None, None, None, 72.9598439210284, 86.9470195310272, None, None, None]"
CCc1cc2n(c1)CCC2,"[77.9805434299794, 105.947992050995, None, None, None, None, None, None, None, None, None, 99.9929316410127, None, None, 86.7976723890119, None, 117.356105671013, 118.14551199291, 91.4933222359989, None, 96.4769987140078, None, 86.0503091700083, None]"
CO/C=C/CCCO,"[62.279640741027, 100.591575226999, None, None, 74.2882804740274, 85.8695865780009, 94.6923631179478, 97.7213490610407, None, None, 108.32562365202, 111.148786643026, 82.3316908360158, None, 96.8698193480147, None, 92.7320250020104, None, None]"
CC1(C)COCCN1N,"[None, None, None, None, None, None, None, 65.794318650035, None, None, None, None, None, None, None, 96.3973050710306, None, 95.3443449690139, None, 90.9109938840424, None, 79.5066453180144, None]"
CN(C)/C=C/C=C\C=N,"[64.8147771009756, None, 100.560827286041, None, 117.934668968979, None, 108.10348546601, None, None, None, None, None, None, None, 105.672515600012, 107.380595098016, None, 110.725218068025, 93.0758999339983, 89.2600177050373]"
CN(N=O)C(=O)NCCO,"[79.3309427978873, 47.8795642088935, None, 78.5534591468528, None, None, None, 82.2350544499031, None, 93.0344843398888, None, None, 112.193589127885, None, None, 91.4707319119133, None, 103.688959650884]"
CNC(=O)N(CCO)N=O,"[104.982883209041, None, None, 78.202681616025, 80.687617256029, 81.0227070619677, None, 47.5538870380024, None, 94.2694220520525, None, None, 113.783696934008, 93.1562210860095, None, 91.6138039640514, None, 109.890003588994]"
Cc1[nH]cc2c1CCCC2,"[110.224465886005, None, None, None, None, None, None, None, None, None, None, 85.1241058860282, None, None, 88.8333115850089, 117.621541978021, None, None, 97.201771608997, None, 97.4144971600307, None, 86.5673765860227, None]"
NC1(CC(=O)O)CC1,"[96.9582981170054, 86.1224727049688, None, None, 112.504206082992, None, None, None, 95.7070451709899, None, 92.5600875360165, None, None, None, None, None, None]"
CC(=O)c1coc(C#N)c1,"[None, None, 104.534841782995, None, None, None, None, None, None, None, 95.4265486480203, None, None, None, 119.663456264002]"
COCOCC(=N)N,"[85.7290245619634, None, None, 81.0854579619876, 92.9121200850194, None, 104.247442661008, None, None, None, 96.5736351000135, None, 86.7223713090237, None, 96.0164071080292, 104.169631545026, None]"
C[C@@]12CCCO[C@]1(C)OO2,"[None, None, None, None, None, None, None, None, None, None, None, 99.8417019720378, None, None, 93.9424898630576, None, 95.3895256170425, None, 92.8487416760011, None, 103.040742854058, None, None]"
COc1n[nH]c(=O)n1N,"[56.777641829007, 111.12682382801, None, None, None, None, None, 57.8538197640008, None, 99.1426569460192, None, None, 91.1902353890151, 85.9825381980368, None]"
O=CNC(=O)C(=O)O,"[None, 103.849601955049, None, None, 86.5849468380496, None, None, 92.2306453110279, None, None]"
CCCNCC(C)=O,"[89.5442792819973, 80.2584011000069, 84.1702922060109, 78.6532330780289, 76.6345366249892, 84.8404718179596, None, 100.168634161033, None, None, 97.4082220700109, None, 90.1648856830356, None, 94.2010235710112, 72.3737505150457, None, 95.1008714770222, None, None]"
C[C@@H]1C[C@H](O)C[C@@H]1N,"[None, None, None, None, None, None, None, None, 99.3497349160314, None, None, None, 95.9222807580172, None, None, None, 99.569363066012, None, None, 100.06070261302, None]"
CC(C)C1(C)OO1,"[87.158490063957, None, 94.7852344499987, 97.9836478230205, None, None, None, None, None, None, 93.2365422380208, None, None, None, None, None, None]"
C=CCC1=CC(=O)CCC1,"[None, 84.8153714579873, 85.4962187229092, None, None, None, None, None, None, None, 109.670375439013, None, 106.19774063297, 76.440636344015, None, 111.776923151903, 91.1224644170078, None, 97.2456972390288, None, 83.837084926996, None]"
CCn1ccc(OC)c1C,"[82.5080208649987, 75.9386291439983, None, None, None, 103.397795475013, 55.8853240310127, None, 111.065327946023, None, 100.455405773986, None, None, 89.9552976770297, None, 117.742651215, 117.487882561037, 95.4924370930323, None, None, 84.1439368280417, None, None]"
CN(C)/C=C(/C#N)CC#N,"[69.0328925990268, None, 101.902441528007, None, None, None, 84.0397703340194, None, None, 90.3612960000391, None, None, None, None, None, 101.59684464503, 79.3629457570562, None]"
CC[C@@H]1CN1C,"[87.58958874701, None, None, None, 79.2744669880121, None, 100.130983621003, None, None, 95.9078480510001, None, None, 104.497191243001, None, 94.6327497630091, None, None]"
CCOC(=O)[C@H]1O[C@@H]1C=O,"[90.7999247910374, 97.6724033590216, 101.769409620022, None, None, None, None, None, None, None, 101.714188828161, None, None, 96.402952652159, None, None, None, 91.2900093200842]"
C=CCC(=O)NO,"[None, None, 75.3801461339816, None, 80.0293603150145, 73.088483265989, 109.613899629013, None, 105.749071697997, None, None, 84.3905478650255, None]"
C=C/C=C/[C@H](N)C(=O)O,"[None, 113.305535076002, None, None, None, None, None, 109.723713704021, 109.500948009013, None, 107.731372629022, 98.2484566210297, 109.316460363015, None, 101.389766675017, None, None]"
CC[C@](C)(CN)OC,"[89.5154138679989, None, None, None, 88.0049997050313, None, 83.4185364239827, 98.7096757360066, None, None, 97.4013194710283, None, 99.8398194450069, None, None, 89.9176471370178, None, 99.4444887750062, None, 94.1960034990239, None, None]"
CC(=O)C1(CO)CC1,"[84.6522191180069, None, 92.9039624680044, None, 92.9704784219791, None, None, None, 94.8065697560162, None, None, 90.9925700540147, None, 102.826134775993, None, None, None, None]"
C[C@@H]1COC(=O)[C@H]1N,"[None, None, None, None, None, None, None, None, 100.958040483002, None, None, None, 96.2862359780257, None, None, 101.335800901011, None]"
CC1(NC2CC2)CNC1,"[85.7880104079929, 81.4274503669803, 91.8434722579709, None, None, None, None, None, None, None, 99.9866565509215, None, None, 90.4020840850075, 97.6027498600191, None, None, None, None, None, None, 93.6550907410341, None, None]"
CN1C(=O)C=C(CO)C1=O,"[108.74919222702, None, None, None, None, 106.798266745952, 78.5139260799526, None, None, None, 94.5750189349944, None, None, 118.222695600001, 73.7787431659941, None, 103.744807952028]"
C=CCN(C=O)CC,"[None, 92.1609918119897, 80.1554896240171, 96.2165824790232, None, 94.6540850690088, 83.2528740480086, 109.428784474017, None, 106.929416127014, 78.0991426310367, None, 92.6617439940452, 91.6715347920127, None, 100.151063909041, None, None]"
CC(=O)/C=C/C(=O)N(C)C,"[None, None, 96.0590777199215, None, 93.5986149309984, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
C=C(/C=C/C=O)N(C)C,"[None, None, None, 98.6676326329701, None, 92.5644800990411, 76.6188488999931, None, None, None, None, 111.811436147029, 89.4288176260035, 89.8674464170018, None, None, None, None, None]"
CN1CCCCN1CCN,"[59.6152375269767, None, None, None, None, None, 60.4573546049907, 73.4298481620189, 86.1551031730291, None, 93.124218127019, None, None, 92.6309960530158, None, 98.8301574640235, None, 99.4683341170174, None, 91.0415157560339, None, 92.8794896170305, None, 87.9485238950312, None, 99.1137915319851, None]"
CCOCC(CO)CO,"[87.7201106189659, 85.4228001699875, 84.9038502270136, 86.1394154479974, 86.1293753039871, None, None, None, 101.379099021973, None, None, 93.8847590349893, None, 94.0290861050173, None, 97.3467261880234, None, None, None, None, None, None]"
C=CCOC(=O)CCN,"[None, 98.7065381910145, 79.4871925389565, 101.080404737978, None, 93.9857879839839, 78.7348092480013, 86.780102136985, 110.36377288401, None, 107.753335444002, 82.6328951560044, None, 92.8568992930162, None, 90.9706072389989, None, 100.083292936999, None]"
COC(=O)C1(C)CC(O)C1,"[92.1195762179872, 100.804928287031, None, 94.1395276890238, 84.5072645390162, None, None, 99.1834450310232, None, None, None, None, None, 102.875080478048, None, None, None, None, 95.1058915490452, 103.449251213025, None, None]"
CCc1c[nH]c(C#N)c1C,"[79.1288848999694, None, None, None, None, None, None, None, 111.283073568972, None, 99.5141422740087, None, None, 87.2526164139691, None, 118.086526146988, 95.7603834359622, 89.1194556889642, None, None]"
CN[C@H](O)c1cccnc1,"[84.2217479439879, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CNC(=O)Cn1cccn1,"[101.460047682947, 102.959166684014, None, 83.205183364022, 96.5378670869968, None, None, None, None, None, 92.6542138860285, None, None, 111.396652698007, 88.375230015024, None, 118.48750439801, 119.399274975027, 115.714542126984]"
C[C@H](C=O)c1ccc[nH]1,"[None, None, None, None, None, None, None, None, None, 99.7525956940131, None, None, None, 88.8960624850288, 117.347320545, 117.606481762023, 117.873800596026, 92.8179937350074]"
Cc1ccnc(N)c1CO,"[101.453145083964, None, None, None, None, 108.113525609985, None, 101.231006897954, 84.19664758398, None, 91.7167154400056, None, None, 113.144265262982, 105.747189171002, 95.8199967909901, None, 82.655485479983, None, 104.298898398985]"
NC1[C@@H](O)C=C[C@H]1O,"[None, None, None, None, None, None, None, None, 101.072874630033, None, None, None, None, 112.598959942003, 112.601469978032, None, None]"
CNC(=O)[C@H](C)CN,"[96.7185896790042, 97.9930604579967, None, None, None, None, None, 88.9500282590352, None, None, 107.213677704045, None, 99.336557227029, None, None, 88.26604344905, None, 95.9900517300244, None]"
COCCN1C=NCCC1,"[85.3569117250112, 85.9128846990343, 77.6360409890288, 81.6138205400091, None, None, None, None, None, None, 95.6286065460096, None, None, 93.6544632320357, None, 90.2445793260484, None, 101.308818014043, 83.3564130329969, None, 98.7090482270439, None, 89.3585366180383, None]"
CN(N=O)C(C)(C)C(=O)O,"[None, 43.8678991718918, None, 57.0179777758639, 74.174073835852, None, 80.3726077378969, None, 110.603481321905, 97.1647485778765, None, None, None, None, None, None, None, None, None]"
OCCN1COCOC1,"[96.6319934370088, 83.5296055170233, 86.5554539150171, None, None, None, None, None, None, None, 91.8867703790043, None, 93.4844082930013, None, 95.0833012250309, None, 94.5863140970015, None, None, None]"
CNCc1nc(C)c(C)[nH]1,"[None, None, 101.483893024994, None, None, 108.436692744989, None, 111.219067651027, None, None, None, None, None, None, 79.2901547129903, None, None, None, None, 86.5134108120162, None, None, 88.8709621249852]"
Cc1cc(O)cnc1N,"[104.684188925011, None, None, 111.43555825598, None, None, None, 106.290611965021, None, 88.7573829960222, None, None, 111.186437183002, 79.1395525530138, 105.093952302011, 90.7785894850199, None]"
CCC1=N[C@H](C)C(=O)N1,"[None, None, None, None, None, None, None, None, None, 100.010501893004, None, None, 89.057332298014, None, None, 101.438084868002, None, None, 104.905072093024]"
CN(C)c1cnc[nH]1,"[65.3531798229717, None, 102.037983472022, None, None, None, None, None, 90.2866224290136, None, None, None, None, None, 115.571470075024, 114.696095020023, 76.0591108720152]"
C#C[C@@H]1O[C@]1(C)[C@H](C)O,"[None, None, None, None, None, None, None, None, None, None, None, 99.2443134040122, None, None, None, 101.111780188006, None, None, 105.363153663009]"
CN(C)NC[C@H](O)CO,"[None, None, 63.2058440249714, 69.5763153930102, None, None, None, 98.5634661389834, 94.4200242119933, None, None, None, None, None, 79.077429162028, 97.4126146329998, None, None, 107.831774069018, 93.618695219019, None, 106.291866983018]"
COC(=O)c1cnnn1O,"[95.781091233017, 100.846971389997, None, 113.474962506003, None, None, None, None, 73.0495777079802, None, None, None, None, 118.247795960152, 85.1554813360204]"
C=CCN1C[C@H](N)C1=O,"[None, 91.222865857004, None, None, None, None, None, None, None, 109.749441573028, None, 107.62532360804, 77.9717583040373, None, 96.5748901180103, None, None, 98.1185622580366, None]"
CN1[C@@H](O)CCC[C@H]1O,"[None, None, None, None, None, None, None, None, None, 93.7473345640152, None, None, None, None, 98.8715730580259, None, 98.8916533460109, None, 98.9004384720244, None, None, None]"
C=C/C=C/N(CC)CC,"[None, 116.332010982995, None, None, 64.2217810959746, 79.138297535017, None, None, 110.354360249034, None, None, 108.537094185021, 104.544881927006, 88.6827094250324, None, 100.112158351033, None, None, None, None, None, None, None]"
CCCCNCC(C)=O,"[89.1696564089801, 87.7150905469785, 80.4027281699992, 83.9494090379621, 77.8199011259927, 76.5818258690152, 84.8078413500063, None, 100.164241598008, None, None, 97.0015962380031, None, 97.1496883619859, None, 90.0688768059926, None, 94.1564704320167, 72.3260598309877, None, 95.0632209370102, None, None]"
NCC(=O)CC(=O)CN,"[82.399461808023, 79.1113146480138, None, None, None, None, None, None, 104.120685843007, None, 72.4942322430269, None, 91.2084331500048, None, None, None, None, None]"
CN(C)/C=C1\CCOC1=O,"[69.7281725709835, None, 101.052166833014, None, None, None, None, None, None, None, 89.8059505350144, None, None, None, None, None, 102.945988995012, 80.9085004240064, None, 94.1420377250175, None]"
CC(C)C[C@@H](N)C(C)C,"[87.0744038580266, None, 85.1856017680157, None, None, None, 87.9842919080123, None, None, None, None, 94.2468317280382, None, None, None, 96.7029019540081, None, None, 98.9475016470126, None, 95.0556908290292, None, None, None, None, None, None]"
CCc1ccc(N)nc1C,"[76.8541647749697, 101.65269294596, None, None, None, 106.341440194, None, None, 98.5722512649969, None, 99.5254374360159, None, None, 85.717729399992, None, 110.002327699996, 112.249437429029, 94.9785072219744, None, 90.426556936017, None, None]"
CC(=O)[C@H](O)[C@H](C)C=O,"[87.0066328859837, None, None, None, None, None, None, None, 94.7243660770097, None, None, None, 106.604993974012, None, 100.255230402992, None, None, 89.1012579280101]"
COc1ccn[nH]1,"[58.2547980149872, 107.804163673017, None, None, None, None, None, None, None, None, 119.386724795023, 114.682917331021, 96.1030033500246]"
CN(N)[C@@H]1CCCC[C@H]1O,"[63.5936445869554, 63.7611894899247, None, None, None, None, None, None, None, None, 92.5751477520141, None, None, 77.3975875690245, None, None, 100.418382743044, None, 100.363161951041, None, 100.302293578016, None, 101.129977949031, None, None, 99.7651458740171]"
CCCc1coc(C)c1,"[89.4401127880107, 77.3931950059999, 108.155568712985, None, None, None, 111.858499321982, None, None, 100.078272865047, None, None, 97.0116363820134, None, 88.1097937080164, None, 117.846190200024, 86.7926523170246, None, None, 117.785321827035]"
C1CC1N(C1CC1)C1CC1,"[None, None, 82.1434381359917, None, None, None, None, None, None, None, None, None, None, None, None, None, 98.9173812150173, None, None, None, None, None, None, None, None, None, None]"
CC(C)CNCCCO,"[88.1662695179809, None, 80.7553882280363, 84.1370342289878, 84.8705922500262, 84.7739558640206, 89.6760561720213, 98.8439626620243, None, None, None, 95.8902777990266, None, None, None, 91.8892804150336, None, 92.9234152470266, 90.8959336680447, None, None, None, 91.6025088020443, None, 105.455397486025]"
Cc1cc(C(N)=O)n(N)c1,"[109.005215898909, None, None, 111.810181128961, 101.259872311989, None, None, 62.3900823250335, None, None, 90.3274105140176, None, None, 115.750937648999, 110.789851495005, None, 84.9377357129637, None, 119.168979172037]"
COC(OC)N1CCC1=O,"[None, 87.1001317269617, None, None, 98.1286024020112, None, None, None, None, None, None, None, None, 94.1752957021475, None, None, None, 98.0645964840301, None, 99.6082686239137, None]"
C[C@@H]1CO[C@H](O)[C@H](C)C1,"[None, None, None, None, None, None, None, None, None, None, None, None, None, 95.2577487270185, None, None, None, None, 100.62169565903, None, None, 98.421021596022, None]"
C[C@H](N)C1=CCCCC1,"[None, None, None, None, None, None, None, None, None, 100.634245839034, None, None, None, 99.7124351180074, None, 107.32851185104, 83.1355298650195, None, 97.1559634520414, None, 97.6975037190296, None, 85.2721980100111, None]"
CO[C@H](C)[C@@H]1O[C@@H]1C,"[86.658365391007, None, None, None, None, None, None, None, 95.3763479280044, None, None, None, 101.583666956027, None, None, None, None, 97.8255155550274, None, None]"
C=C1CC[C@@H]1CN(C)C,"[None, None, None, None, None, None, 79.0755466349971, None, None, 108.594825013018, None, 86.0082660670432, None, 99.4827668240166, None, None, 90.1874760070142, None, 91.5052449070402, None, None, None, None, None]"
COC(=O)C1CC(OC)C1,"[92.2249977300064, 101.71983640904, None, 94.2976599570526, None, None, 88.8389591660303, 83.9136410250168, None, None, 98.202648464074, None, None, 91.6081563830657, None, None, 94.6026293310674, 95.3142245370899, None, None, None, None]"
N#Cc1ncc(O)cn1,"[None, None, None, None, None, 115.102093342997, None, None, None, 105.883358624051, 91.9714840940044, None]"
CCN(C(C)=O)C(=O)OC,"[87.2582639950618, 100.246445277015, None, 89.0441546090473, None, None, None, None, 90.9448793700281, 101.458165156023, None, None, 97.8455958430124, None, 96.88927212693, None, None, 98.6895954480216, None, None]"
CON(C)C(=O)CC#N,"[57.2225457100251, None, 77.776603004995, 78.7737148059744, None, 79.8266749080268, None, None, 97.7477044389742, None, None, 93.7184691499811, None, None, 92.5067492710085, None]"
C=C(O)CCCC(C)=O,"[None, 111.764372972006, None, 79.9459016179755, 86.1839685869919, 85.7898929349881, 86.032738918017, None, 113.359500850009, None, 85.092102927002, 85.3544016890175, None, 95.9887967119919, None, 90.5062505789942, None, 94.5066204539887, None, None]"
C[C@@H]1[C@H](C=O)C1(C)C,"[None, None, None, None, None, 94.3196227719615, None, None, 96.8710743660116, None, None, None, None, 86.4751327630059, None, None, None, None, None, None]"
CC1CCC(ON)CC1,"[88.7686781580294, None, None, None, 59.0736972599885, None, None, None, None, 100.420265270004, None, None, 95.5903284969992, None, None, None, None, 94.6754203750262, 81.9570679629986, None, None, None, None, None]"
CC(C)c1cc(=O)[nH][nH]1,"[77.3756247540086, None, 105.302912799018, None, None, None, None, None, None, None, None, None, 83.8766179940032, None, None, None, 119.591920238004, 80.7397005030045, 72.65236451102]"
CN(C)C1(CO)CC1,"[77.8280587429721, None, 88.279221137981, 86.040269025998, None, None, None, None, 88.791268482008, None, None, None, None, None, 92.0116446700101, None, 102.081281593019, None, None, None, None]"
CN[C@@](C)(CCO)C(=O)O,"[82.9504147099518, None, None, None, 87.8914205759614, 95.5325976690023, None, None, 110.712040378987, 93.030091777114, None, None, 93.953157515995, 100.890897020028, None, None, 96.7562402191232, None, 90.061346697976, None, 106.99342204503, None]"
CCc1cccc(O)c1N,"[78.2466072460211, 100.909722289981, None, None, None, None, 112.893889172007, None, 105.459162540016, None, 98.8847507470283, None, None, 86.7016635120046, None, 111.754960336994, 110.842562250907, 111.174514511997, 76.3477650119998, 82.9635923990255, None]"
CNc1ccccc1N=O,"[81.6872390930021, 107.84934432101, None, None, None, None, None, None, None, None, 87.1923755500498, None, None, 95.3813680000274, None, 110.353732740036, 112.320973454991, 112.797880295036]"
CCOC(=O)C1=NCCC1,"[89.8868991959884, 94.2211038589962, 100.920389943025, None, 98.3225026830211, None, None, None, None, None, 101.512758439028, None, None, 95.682572320016, None, 79.9703744690207, None, 95.7854837960415, None, 86.6627579540672, None]"
Cc1ccnc2c1C(=O)N2,"[None, None, None, None, None, None, None, None, None, None, None, None, None, None, 113.188818402012, 108.030694422015, 97.4157521780275]"
CCCN(CC)[C@H](C)CO,"[88.7718157029858, 79.2914097309871, 77.1290137169892, 76.6276340259709, 80.0130450809843, None, None, None, 98.1147972039747, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CO[C@@H]1CO[C@@H](OC)OO1,"[87.2582639949905, None, None, None, None, None, None, None, None, None, 96.7104320620248, None, None, None, 100.119060949908, None, None, 97.7922575780043, None, None]"
CC[C@@H]1COC[C@H](O)[C@@H]1O,"[87.8782428870303, None, None, None, None, None, None, None, None, None, 99.7262403160439, None, None, 96.2115624070715, None, None, 95.4692192600553, None, 95.3863880720504, None, None, 103.066470723029, None, 103.632483841026]"
CCC(CC)[C@H](O)C#N,"[None, 86.9238016979788, None, None, None, None, None, None, None, None, None, None, None, 96.321376482044, None, None, None, None, None, None, 105.087049703028]"
COCCOCCN1CC1,"[84.4765165979511, 85.4435079670066, 82.6109323410242, 85.2753355549675, 85.0500598240012, 81.8692167029707, 79.5273531150335, None, None, None, 95.4754943500038, None, None, 94.8643005839774, None, 94.9659570420061, None, 94.2957774300217, None, 94.4520271710196, None, 104.934565016021, None, None, None]"
CCc1cc(CO)co1,"[76.0716610519835, 110.169245094002, None, None, 105.715186212012, 84.5386399890083, None, None, None, 100.99945607704, None, None, 84.3202668570246, None, 118.693954859024, 85.2841206810166, None, 103.86717220704, 117.763359012019]"
CNC1=CC(=O)N(C)C1=O,"[80.489951920993, 118.172494880021, None, None, None, None, None, None, None, None, 90.3518833650272, None, None, None, None, 93.7630222890113, None, None]"
CCc1cccn1CCO,"[75.5351408569826, 107.963550958971, None, None, None, None, 80.188120092006, 81.414900187012, 97.3586488589933, None, 99.3585200420093, None, None, 84.6327663389847, None, 117.273274483008, 117.458389638004, 117.381206030985, 95.0889488059809, None, 95.9266733210417, None, None]"
CNCc1nc(N)n[nH]1,"[None, None, None, None, None, 114.466426726032, None, None, None, 92.7928933750351, None, None, None, 78.7956776209903, None, 97.0455218679278, None, 91.8717101630423]"
C=C(C#N)[C@H](CC)CO,"[None, None, None, None, None, 90.7798445030168, None, 95.7729336159662, 111.642008716993, None, None, 97.3197433009846, None, 100.258995456983, None, None, 93.197636680012, None, 102.984894552985]"
CCOC(=N)n1ccnc1,"[92.0103896520489, None, 105.469202684026, None, 96.3125913560305, None, None, None, None, None, 101.642652802021, None, None, 97.1565909610755, None, 101.288110217024, None, 115.982488470021, 114.610126287026]"
C[C@@H]1OC(=O)N(C)[C@H]1C,"[None, None, None, None, None, 93.7856126129899, None, None, None, None, None, None, None, 92.9271803010171, None, None, None, 100.925410015048, None, None]"
OCC1(CO)OCCO1,"[98.3469755339949, 86.780102136985, None, None, None, None, None, None, None, 106.741790936024, 94.3503707130265, None, None, None, None, 94.9684670779998, None, None, None]"
CC1=C(CN)N(C)ON1,"[None, None, None, 73.5641350880008, None, None, None, None, None, 87.5023649960162, None, None, 75.4008539310006, None, 100.411480144026, None, 94.9195213760163, None, None, 59.4087870659986]"
CCC[C@H](N)[C@H](C)O,"[None, 88.7247525279976, None, None, None, None, None, 100.087685500023, None, None, 96.6043830410072, None, 98.0934618980286, None, None, 100.007364348012, None, None, 100.862659115028, None, None, 105.439082252031]"
CO[C@@H](C)/C(N)=N/C#N,"[85.7108268009737, None, None, None, 117.319710149034, None, None, None, 96.7223547330304, None, None, None, 101.978997626028, None, None, 111.405437824056, None]"
C[C@@H](CNC=O)C(N)=O,"[None, None, None, 99.5078671840246, None, None, 101.866673515026, None, 100.885249439043, None, None, None, 92.1133011280388, None, 110.430916347019, 96.1594791600247, 113.875940757025, None]"
CC(=O)C=C=NC(C)=O,"[None, None, None, None, None, 57.5419477910035, None, None, 95.6417842350476, None, None, None, 96.0647253010142, None, None]"
C=CCCC[C@H](O)CO,"[None, None, 73.9996263339714, 89.4846659270052, None, None, None, 97.4828956410007, 109.50847811703, None, 105.621687371034, 84.242455741007, None, 95.5407552860173, None, 97.3122131930392, None, None, 104.991040826021, 94.1690206120207, None, 103.295511508021]"
CC#CC[C@H](O)C(C)=O,"[126.555387611008, None, 124.509708271001, None, None, None, 87.1967681130031, None, 90.1881035160127, None, None, 87.7502310510325, None, None, 106.134362224023, 94.3089551190241, None, None]"
CNC(=O)c1ccn[nH]1,"[98.4097264339792, 101.347723571981, None, 110.472331941022, None, None, None, None, None, 92.4157604660599, None, None, None, 118.426008516023, None, 109.275044769048]"
CCC[C@H]1N[C@@H](CO)[C@H]1O,"[89.3742243429987, 87.8951856299876, None, None, None, None, 99.977871425015, None, None, None, 99.7569882570376, None, None, 97.6767959220105, None, 97.9836478230562, None, None, 100.297901015063, None, 92.9936962550275, None, 108.522033969023, None, None]"
CN1CCCO[C@]1(C)O,"[None, None, None, None, None, None, None, None, None, 92.470353749029, None, None, 91.0741462240228, None, 100.125963549033, None, 94.6095319300143, None, 102.152817619017, None, None, None]"
CNC1CC=CC1,"[82.8286779640095, 80.1780799480314, None, None, None, None, None, 91.1387796509666, None, None, 93.3614165290265, 88.4837890719639, None, None, None, None, None, None]"
CC(=O)C(C)(C)CN,"[82.9334719670303, None, 79.9490391630032, 77.1453289510193, None, 68.0853540089936, 86.0766645480131, 94.4375944640203, None, None, None, None, None, None, None, None, 88.7322826360143, None, 98.342582971006, None]"
COC[C@H](C)n1cccc1,"[84.3434846900016, 85.8902943749843, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
COc1nocc1C(=O)O,"[76.1770825640027, 108.537721693984, None, None, None, None, 115.472323653025, None, None, None, None, None, None, 117.540593317011, 113.00809581004]"
CCC[C@H](C)N(C)C=O,"[88.6582365740229, 88.063358041991, None, None, None, 93.520176306018, 95.8306644439631, None, 100.013011928998, None, None, 96.2718032709908, None, 96.8246387000218, None, None, 99.6879622669979, None, None, 91.9194008469933, None, None, 92.335439314013]"
C[C@H](CC(=O)O)N(C)C,"[None, None, 94.6264746730072, None, 111.732997522013, None, 77.8945746969825, None, 100.245817768016, None, None, None, 92.331046751024, None, 111.927525312022, 90.4058491390336, None, None, None, None, None]"
CC[C@@H]1C[C@H](N)C(=O)O1,"[91.3245223150327, None, None, None, None, None, None, None, None, 100.53070685401, None, None, 98.3130900480091, None, None, 98.6280995659986, None, None, 100.61165551502, None]"
CN(C)/C=C/C1OCCO1,"[72.1754576710469, None, 98.2804595800559, None, 97.4690904430712, None, None, None, None, None, 89.8630538540843, None, None, None, None, None, 105.302285290091, 110.201875562098, 80.6041585590257, None, None, None, None]"
CCC/N=C/CCN,"[90.5922193119911, 77.0304948039882, 76.0773086330049, None, None, 71.0277437099841, 86.9376068960153, None, None, None, 98.4059613800244, None, 85.0086442299987, None, 95.1360119810048, 86.5479238070004, None, 89.8825066329995, None, 98.0896968440024, None]"
CC1(C)C[C@@H]1/C=N/O,"[95.6599819960017, None, None, None, None, None, 62.9912359470139, None, None, None, None, None, None, None, 107.995553918033, None, None, 102.272044329037, 82.7383166680236]"
CC1=NN(C)NN1C,"[None, None, None, 55.20824182001, None, None, 48.1726109120097, None, 87.5695084589894, None, None, 95.0682410089976, None, None, 60.61925192701, 91.8848878520091, None, None]"
CCn1nnnc1CCN,"[86.8321853839605, None, None, None, None, None, 115.834396345967, 76.0409131109898, 89.0071315779981, None, 100.936077668021, None, None, 95.3644252569988, None, 91.448141588006, None, 91.7600135610033, None, 98.7492088030138, None]"
C[C@H](N)c1cnc[nH]1,"[None, None, None, None, None, None, None, None, 101.201513974993, None, None, None, 99.9132379979998, None, 115.462911018013, 115.165471752015, 95.102126495019]"
Cc1cccnc1CCN,"[103.454271285048, None, None, None, None, None, 97.7382918039979, 71.6113270800088, 86.5309810640432, None, 89.9753779650504, None, None, 110.191207909054, 112.206766816994, 105.985015082044, 87.4189062990486, None, 90.9247990820432, None, 99.1206941310747, None]"
CN(C)C(C)(C)CC(=O)O,"[78.5302413140184, None, 76.2592862430448, 83.0194407000272, None, 80.0795610349947, 96.6382685270286, None, 114.042858150996, 93.4963309640426, None, None, None, None, None, None, None, None, None, None, None, 95.3236371720305, None, None]"
C[C@H]1OC(C)(C)OC[C@H]1N,"[None, None, None, 84.9615810550106, None, None, None, None, None, None, 100.566474867027, None, None, None, None, None, None, None, None, None, 93.9952006190315, None, None, 102.507987713012, None]"
CCc1ccnc(NN)c1,"[79.9233112939969, 100.512509092985, None, None, None, None, 85.9662229640066, 63.5039108000393, None, None, 100.22008989901, None, None, 87.4948348880353, None, 112.999938192989, 105.78232967502, 72.7490008970257, 80.168039804021, None, 111.210282525049]"
CO[C@H](CN)CO,"[None, None, None, None, None, 97.0022237470371, 94.6346322900222, None, None, None, 88.1399141400474, None, 99.7312603880313, None, 91.9852892920409, None, 104.287603237049]"
Cc1ccnc(C)c1C#N,"[106.263001568984, None, None, None, None, 102.334167719987, None, None, None, None, 90.9260541000043, None, None, 113.117282375907, 106.14753991299, 91.092971494011, None, None]"
CC(C)C(CN)C(C)C,"[None, None, 80.8946952260056, 76.3295672510101, 83.6325169930132, None, None, None, None, None, None, None, None, None, None, 92.9529081700235, 87.7828615190215, None, 97.4923082760126, None, None, None, None, None, None, None, None]"
CCC[C@@H]1CC[C@H](O)O1,"[89.2437024710072, 89.2901381369969, None, None, None, None, None, None, None, None, None, None, 97.1296080740366, None, 98.3407004440108, None, None, 97.574511955019, None, 98.8765931300132, None, None, 104.953390286009]"
C#CC(=O)NCCCCN,"[None, 118.370787723984, None, None, None, 84.1633896069569, None, 83.3865334649922, 89.3629291809915, None, None, None, None, None, None, None, None, 90.6204572169912, None, None, None]"
Cc1cn(C)nc1CO,"[None, None, None, 94.2305164940081, None, None, None, 85.6154454330005, None, 90.40333910304, None, None, 117.669860171041, 92.863174383036, None, None, 81.7744628440315, None, 103.94184577803]"
CCC[C@]1(C)C=CC(=O)N1,"[88.8389591660303, 88.4630812750162, None, None, None, None, None, None, None, None, 100.146043837018, None, None, 96.7336498950375, None, 97.551294122042, None, 100.801790742039, None, None, 113.488140195041, 116.441825058038, 107.504841880059]"
Cc1ccc(C=N)c(C)c1,"[102.900180837985, None, None, None, 107.252583262018, None, None, 101.440594904032, None, None, 88.6080358540069, None, None, 111.156944260005, None, None, 89.7915178280152, 90.2132038760206, None, None, 110.946101236003]"
CNC[C@H](C)OC,"[83.6977779290267, 84.2167278720006, None, None, None, 84.2562609389721, 91.2435736540231, None, None, 94.1916109359993, 90.1736708090134, None, None, 100.200009611025, None, None, 94.7381712750105, None, None]"
NC[C@H](O)CC1CC1,"[90.1699057550229, None, None, None, 97.7684122359932, None, None, None, 99.6879622670336, None, 93.0332293220347, None, None, 105.847590611034, 96.8811145100219, None, 104.056052416027, None, None, None, None]"
CCN(CC)CC(=N)N,"[81.4569432900128, None, None, None, 74.2048217769884, 88.2271378910412, None, 104.127588442025, 99.3604025690402, None, None, 90.7666668140144, None, None, None, None, None, None, 88.3884077040264, None, 94.1715306480143, 104.54550943604, None]"
CN[C@H](C)c1ccon1,"[84.7664257560039, None, None, None, None, None, None, None, None, 93.4844082930013, None, None, 95.2521011459971, None, 101.61253236999, None, None, 120.92788689902, 116.907436736004]"
C[C@H](N)c1ccnn1C,"[None, None, None, None, None, None, None, 93.4354625910179, None, 101.158215853996, None, None, None, 99.2254881340241, None, 118.505702159, 115.213789945, 92.8311714240098, None, None]"
COC1(CO)CC1,"[72.6975451590129, 94.2719320880105, 92.1609918119897, 94.0755217710071, None, None, None, 95.0632209370459, None, None, 91.3301698960185, None, 103.956905994028, None, None, None, None]"
CC(=O)c1cocc1C,"[None, None, None, None, None, None, None, 111.212792561007, None, 95.502477237007, None, None, 116.837783237002, 118.503192123006, 91.2347885280453, None, None]"
CNCC1CC(O)C1,"[80.071403417944, 82.583949454021, 82.0668820380423, None, None, 98.0702440650159, None, None, 91.6884775350412, None, None, 90.3525108740256, 90.2546194700231, None, 97.7401743310288, None, None, 94.0943470410309, 101.566096704036, None, None]"
C=CCOCC[C@@H](C)CO,"[None, 98.0896968439668, 73.1173486799518, 88.5452849540227, 88.509516941006, None, None, None, 98.8728280759871, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CCc1c[nH]c(C)cc1=O,"[78.4191722209778, 106.470707047959, None, None, None, 105.173645944988, None, None, None, None, None, None, None, 86.3006852610183, None, 111.15129667902, 90.8877760510296, 91.6200790540356, None, None, 114.524785062992]"
Cc1ccc([C@H](O)CN)o1,"[112.066832309955, None, None, None, None, None, None, 90.7509790890183, None, None, None, None, None, None, None, None, None, None, None, None, None]"
CC(=O)Cc1ncc[nH]1,"[87.1534699919697, None, 74.7331843550099, 104.942095124002, None, None, None, None, None, 95.0588283740213, None, None, 77.7922907300267, None, 115.695089348033, 119.020887048019, 97.0900750070294]"
CCCNC(=O)CCCN,"[88.0639855510251, 79.5097828630065, 98.4109814520117, 99.0654733390357, None, 88.9468907140075, 86.522195937994, 82.0198188630185, 87.9158934270423, 100.134748675011, None, None, 98.3934112000204, None, 91.3207572610422, None, 107.237523046056, 91.9369710990559, None, 95.0902038240491, None, 90.2985451000192, None, 98.1687629780168, None]"
Cc1ccoc(=O)c1O,"[106.895530641028, None, None, None, None, None, None, 119.216669856024, None, 85.7346721430562, None, None, 114.750060794029, 112.909576897039, None]"
CCc1nnc(C(=O)O)o1,"[81.919417423058, 117.205503511001, None, None, None, 110.546378003049, None, 113.316830238045, None, None, 102.377465840913, None, None, 88.3664448890462, None, 115.238890304972]"
COC(OC)c1cnco1,"[None, 73.7718405670115, None, None, 105.479870336999, None, None, None, None, None, None, None, None, 83.776216554007, None, None, None, None, 117.24252654205]"
CC(C)(C)OCCNN,"[85.0513148420337, None, None, 79.1069220850605, 82.1202203030147, 75.068901670054, 65.6255187290332, 65.6518741070737, 100.100863189061, None, None, None, None, None, None, None, None, 89.8373259850422, None, 87.7150905470499, None, 75.575928942058, 77.7295398300425, None]"
CCNC(=O)c1cn[nH]c1,"[None, None, 97.2406771670058, None, 108.424770074019, None, None, None, None, None, None, None, None, None, None, None, 113.163090533041, 111.510859336039, 117.498550214046]"
CCn1ccc(CN)n1,"[84.1552319900132, None, None, None, None, 100.001089257992, 77.6749465470019, None, None, 101.599354681023, None, None, 90.9455068789909, None, 117.277039536999, 118.899777811004, 79.9082510779992, None, 99.1024963700136, None]"
CCC(CC)(CO)CNC,"[None, 84.9672286359606, None, None, 85.545791933998, 97.4050845249831, 80.388295463, 84.4093731350136, 82.3800090290008, None, None, None, None, None, None, None, None, None, None, 91.6458069230063, None, 105.049399163016, 90.4654624939901, None, 92.5544399549951, 93.0727623890419, None, None]"
CCCn1cc(N)c(C)n1,"[90.8419678940026, None, 80.0965037780233, None, None, 107.708154796009, None, 109.146405424016, None, None, 100.900937164039, None, None, 97.7891200330479, None, 90.9191515010218, None, 113.606111886921, 85.2659229200269, None, None, None, None]"
CNCC(=O)NCC1CC1,"[82.0781772000138, 81.630763283002, 81.5931127430257, None, 99.7249852980471, None, 90.520055776995, None, None, None, 92.700649552054, None, None, 92.4314481910203, 84.1426818100449, None, 108.459283069039, 90.5307234300394, None, 105.306677853044, None, None, None, None]"
CN1C(=NC(C)(C)C)N1C,"[70.2126095190089, None, None, 76.9551937240357, 76.9551937240357, None, None, None, None, None, None, None, None, 99.8630372780196, None, None, None, None, None, None, None, None, None, None, None]"
CCN(C)[C@@H](C)C(=O)O,"[83.0238332630518, 79.0504462749891, 78.9180418760024, None, None, None, None, 110.352477722003, 99.7337704240249, None, None, 91.6464344320404, None, 92.7288874570183, None, None, None, 100.351866789034, None, None, None]"
CN(O)CC[C@H](N)C(=O)O,"[74.267572677044, 63.3225606989978, 69.8097487410273, 87.6899901870419, None, None, None, None, 110.392638298009, 94.3892762710353, None, None, 70.7246568630715, 93.2729377600715, None, 96.8089509749187, None, None, 101.615669915053, None, None]"
Cc1cnc(N)c(O)c1C,"[104.207282085038, None, None, None, 105.200001323028, None, 112.568839510008, None, 105.758484333045, None, 89.3051983530302, None, None, 107.231875464928, 85.4692358360486, None, 74.708711504036, 89.9960857619267, None, None]"
CNC[C@@H]1CCCNC1,"[84.0523205139877, 83.3112323850039, None, None, None, None, None, None, None, 91.9915643820251, None, None, 93.1311207260372, 90.078916950003, None, None, 97.1641210690208, None, 98.6864579030296, None, 90.6907382250277, None, 94.8787332910123, 91.5284627400172, None]"
COc1cc(O)[nH]c(=O)c1,"[None, 107.553787581971, None, None, 116.59995732596, None, None, None, None, None, 98.1361325099922, None, None, 118.026912791996, 77.0988932850295, 90.774196922031, 115.326114055966]"
CCN1C[C@H](N)CC1=O,"[None, 95.6191939109977, None, None, None, None, None, None, None, 100.438463031029, None, None, 90.9988451440346, None, 90.9122489020035, None, None, 99.0974762980263, None, 94.4639498420251, None]"
Cc1cn(CCN)nn1,"[110.914725786011, None, None, None, 77.2557705349545, 87.5306029010163, None, None, None, 91.8560224380463, None, None, 119.770760303016, 92.7370450740334, None, 89.9615727670495, None, 97.5801595360405, None]"
CNCCC(C)(C)C,"[82.3919317000064, 81.3766221380016, 79.9948473199946, 83.7391935230292, 85.7302795799959, None, None, 91.3182472250129, None, None, 92.9409854990179, 88.3413445290025, None, 97.7226040790019, None, 99.9634387180158, None, None, None, None, None, None, None, None]"
Cn1nnnc1CCN,"[None, None, None, None, None, 116.082262401019, 76.0578558540183, 88.9525382950289, None, 95.7252429320153, None, None, None, None, None, None, None, None]"
Cc1cc(C(=O)O)cnn1,"[102.604624098982, None, None, 105.525050985028, None, None, None, None, None, None, 91.6771823729984, None, None, 111.697857017995, 114.356612651024, 109.686063164045]"
CN(C1COC1)C1COC1,"[79.2437190470005, 81.6596286970361, None, None, None, None, None, None, None, None, None, 93.0608397180363, None, None, 92.75649785302, None, None, None, None, None, None, None, None, None]"
CC(=O)NC1CC(N)C1,"[88.4819065450043, None, 97.9918054399642, 99.5153972919699, None, None, 89.4488979139885, None, None, 97.3893967999871, None, None, 107.072488179009, 93.4379726270116, None, None, 91.3063245540073, 98.7052831730177, None, None, None]"
CC[C@]1(N)CCCOC1,"[None, None, None, None, None, None, None, None, None, 99.3302821370092, None, None, 97.2525998380114, None, 100.728999698009, None, 99.0861811360191, None, 97.6316152740176, None, 94.8442202960281, None, 95.294771758032, None]"
Cc1c(O)c(=O)ccn1O,"[110.157322422961, None, 120.746536797978, None, None, None, None, None, None, None, 86.7499817049897, None, None, 88.3796225780129, 115.388864956022, 113.382718683022, 70.5113038030395]"
CCC(CC)(CO)NC,"[None, 81.2567679189832, None, None, 81.6859840750053, 97.7062888450074, 84.3158742940357, 83.2026733279926, None, None, None, None, None, None, None, None, None, None, 92.2413129640366, None, 105.298520236029, 97.15031587102, 90.9373492620115, None, None]"
CNCC(=O)N(C)CCO,"[84.3510147980183, 79.5518259660074, 78.3990919329928, None, 90.8438504210335, 89.6936264240126, 92.0122721790085, 79.9026034970135, 97.9654500620308, 92.3260266790011, None, None, 92.8901572700036, 75.6750753640217, None, 90.3054476990374, None, None, 92.0781606240561, None, 90.9630771310179, None, 104.241167571023]"
CC(=O)N1CCCNC1,"[85.609170343052, None, None, None, None, None, None, None, None, 97.8801088380322, None, None, 90.9178964830249, None, 99.2963966509878, None, None, None, 97.7044063180478, 88.6099183810378, None]"
Cc1cnc(C)c(C=O)c1,"[104.820358377988, None, None, None, 98.8169797750211, None, None, None, None, None, 90.3230179510644, None, None, 105.461672576045, 91.1224644170435, None, None, 88.9205353360384, 110.481744576069]"
Cc1ccc(=O)[nH]c1C=O,"[105.334288248975, None, None, None, None, None, None, 98.6588475069923, None, None, 84.3246594200135, None, None, 109.78458207701, 114.172752514024, 95.809329138017, None]"
Cc1ccc2c(n1)CNC2,"[100.250210331005, None, None, None, None, None, None, None, None, None, None, 90.5495487000275, None, None, 111.980236067996, 109.840430378012, None, None, None, 77.5500722559962, None]"
C=CCn1cc(CO)nn1,"[None, 94.7689192160042, 81.440628056054, None, None, 106.83403475904, 86.146945556014, None, None, None, None, None, None, None, None, None, None, None, None]"
NCc1ccnc(NN)c1,"[76.8692249910387, 93.646933124019, None, None, None, None, 86.3427283640191, 63.9958778560456, None, None, None, None, None, None, None, None, None, None, None, None]"
CN(C)C1CC(N)C1,"[79.0698990539043, None, 82.5117859190248, None, None, 88.5609726790187, None, None, 91.8309220780383, None, None, None, None, None, 91.6577295940119, None, None, 92.1691494290404, 98.5471509050246, None, None, None]"
CCC[C@H](C)[C@H](N)CO,"[88.5214396120115, 85.9649679460098, None, None, None, None, None, 97.0549345030111, 99.3503624250299, None, None, 96.3477318600131, None, 95.6518243790223, None, None, 98.4505145190189, None, None, None, 99.2763163630384, None, 91.7575035250453, None, 104.942722633036]"
CNCCCOC(C)C,"[83.1700428600394, 82.873231103004, 81.6075454500249, 85.0789252380353, 86.0534467150361, 84.7984287149588, 85.4742559080003, None, 91.4393564620282, None, None, 93.6212052550127, 89.84611111102, None, 98.9060860530101, None, 92.8612918560408, None, 93.0978627490499, None, None, None, None, None, None]"
CCCC[C@H](N)COC,"[90.0331087930116, 87.0223206109798, 88.1775646800237, None, None, None, 87.2726967020254, 85.0274695000225, 100.175536760015, None, None, 97.3573938410322, None, 96.8673093120211, None, 98.7787017260464, None, None, 101.599982190022, None, 94.8969310520377, None, 95.4196460490378, None, None]"
CC1(C(N)=O)COC1,"[85.6863539499998, 85.8727241230287, 101.166373471046, None, None, None, None, None, 99.5279474720095, None, None, 112.312815838048, None, None, None, None, None]"
CC[C@H](C)C[C@H](N)CO,"[89.3372013120208, None, None, None, None, None, None, 98.6814378309709, 99.7080425550185, None, None, 96.5711250640198, None, None, 99.2236056069932, None, None, 97.6435379449875, None, None, 100.077645356013, None, 92.9654583499918, None, 104.943350141998]"
OCC1=CCNCC1,"[82.8475032339976, 97.401946979991, None, None, None, None, None, None, 103.244683279007, None, None, None, None, None, 94.161490504004, None, None, None, None]"
NNCc1cccnn1,"[67.117735131011, 58.0138345590248, 92.9541631879846, None, None, None, None, None, None, 79.1094321210185, None, 77.1177185550177, 75.5803215050112, None, 111.759352900018, 110.867662611022, 107.91962532901]"
CCOC(=O)N1CC(O)C1,"[90.1416678499872, None, 99.8693123679681, None, 97.8330456629727, None, None, 98.3890186369958, None, None, 101.40670941801, None, None, 96.1883445739875, None, None, None, 95.9731089870315, None, None, None]"
NC(=O)COC1CNC1,"[103.203895194003, None, 84.9364806950026, None, 89.1225932339919, None, None, None, None, 115.397022573037, None, 87.8280421670144, None, 97.173533703997, None, None, 93.2804678680169, None, None]"
C=CCCCC[C@H](C)N,"[None, 99.2813364349901, 74.8542935920251, 87.4427516409884, 88.2553757960056, None, None, None, 109.551776238027, None, 105.535091129038, 84.0027473030415, None, 97.6090249500389, None, 95.7879938320352, None, 97.8073177940377, None, None, 100.687584104042, None, None, 98.9945648220364, None]"
CN[C@H](CO)COC(C)C,"[85.2998084060127, None, None, 99.3886404740402, None, 88.1173238160331, 84.3830177570445, 85.836956110012, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None, None]"
N#Cc1cnc(C#N)o1,"[None, None, None, None, None, None, None, None, None, 119.101835709028]"
COc1ccccc1ON,"[63.8446481869637, 100.244562749984, None, None, None, None, None, 69.1558843630016, 34.135862091029, None, 96.3201214639045, None, None, 110.512492516992, 111.596828069001, 111.537842223042, 111.977726032002, 85.4736283990019, None]"
NC[C@H](O)[C@@H]1CCCO1,"[None, None, None, None, None, None, None, None, None, 102.148425056028, None, 93.8772289270083, None, None, 106.459411886023, None, 97.0649746470214, None, 96.6834491750216, None, 92.4584310780235, None]"
CN(C)C(=O)/C(N)=N/O,"[94.2104362059161, None, None, None, 96.384754890991, 108.208906978029, None, 66.2856581970073, 92.1252237990087, None, None, None, None, None, 91.7618960879986, None, 86.3665737060303]"
CC(C)[C@H](O)/C(N)=N/O,"[None, None, None, None, None, 107.239405573016, None, 67.1089500049975, None, None, None, 94.9358366100465, None, None, None, None, 102.477867281017, 88.9487732410384, None, 85.1661489890291]"
CO[C@](C)(CN)C1CC1,"[84.5311098810273, None, None, None, 87.9315811520027, None, None, None, None, 94.7965296120058, None, None, 99.8460945350267, None, None, 89.6095402180109, None, 99.5480277600302, None, 105.611647227023, None, None, None, None]"
CN1CCCC12CNC2,"[74.8009553270171, None, None, None, None, None, None, None, None, None, 89.0554497710188, None, None, 86.00952108504, None, 93.6601108130214, None, 96.0239372160459, None, None, None, 91.1048941650165, None, None]"
CCNC1CN(C)C1,"[81.8070933119848, 82.2689399359602, 86.3019402789794, None, None, 80.3054642749951, None, None, 100.33304151901, None, None, 89.7262568920373, None, 92.7288874570183, 93.0401319210173, None, None, 91.8535124020169, None, None, None, None]"
CN(C=O)CC1CC1,"[94.718718496024, 96.5993629689842, None, None, 90.7120735310095, None, None, None, 92.5098868160362, None, None, 92.6215834180396, 91.1149343090268, None, 104.421890163031, None, None, None, None]"
CNC1CC(C(C)(C)C)C1,"[83.3620606139826, 85.1172032869743, None, None, 85.3776195220302, 85.636780739018, None, None, None, None, 91.463829313002, None, None, 92.8393290410249, 91.0383782110061, None, None, 96.2460754020201, 100.798025688013, None, None, None, None, None, None, None, None, None, None]"
COCC1(O)CNC1,"[85.0168018469781, 87.9880569620028, 89.1640088279944, 103.407208109989, None, None, None, None, 95.8595298579973, None, None, 95.7189678419955, None, 103.734767808018, None, None, 96.8296587720091, None, None]"
COC[C@@H]1CC[C@@H]1N,"[82.843110670973, 84.1119338690155, None, None, None, None, None, None, 94.0403812670244, None, None, 92.2946512290089, None, None, 99.5750106470334, None, 98.4191390690268, None, None, 97.6077699320064, None]"
Nc1cncc(O)c1N,"[106.360265464024, None, None, None, None, 111.315704036997, None, 107.514882023998, None, 83.3093498580087, None, 105.923519200021, 103.223975482023, 78.0326266770263, 85.1146932510163, None]"
CCc1cncc(NN)n1,"[None, None, None, None, None, None, 86.0101485940027, 62.9517028800067, None, None, 100.707664392027, None, None, None, None, 107.872562154022, 107.048015327999, 72.3248048130266, 79.6647775860075, None]"
CO[C@H](CN)CC(N)=O,"[None, None, None, 89.1439285400451, None, 90.5690014790854, 103.86968224307, None, 95.1924877910762, None, None, None, 90.7622742510611, None, 102.913358527059, None, 95.642411744046, None, 116.251689831055, None]"
Cc1c[nH]c(=O)cc1C#N,"[109.430039492049, None, None, None, None, None, None, None, None, None, 89.452662968086, None, None, 112.391881972062, 95.8683149840464, 116.068457203054]"
C#Cc1ncccc1CO,"[None, 132.569433867019, None, None, None, None, None, 101.418632089051, 83.9600766910422, None, None, 106.478237156047, 112.248809920031, 112.135230790997, 81.3916823540349, None, None]"
CCn1ncc(C)c1CO,"[83.9550566190192, 93.5346090129816, None, None, None, 109.318970398973, None, 106.808934398997, 82.3517711240008, None, 100.731509734003, None, None, 90.530723429968, None, 115.159196662031, 89.9791430188982, None, None, 84.5235797730106, None, 105.723971337989]"
COCc1ccnn1C,"[85.2916507889976, 72.8061042160242, 105.545131273013, None, None, None, None, 95.3600326940456, None, 95.5903284970349, None, None, 84.7181075630189, None, 118.813181569044, 115.397022573037, 93.3745942180289, None, None]"
CCC(C)c1ccccc1,"[89.4727432560353, None, None, None, None, None, None, None, None, None, 100.262133002046, None, None, 96.950140500026, None, None, 99.8096990130472, None, None, 109.936439255019, 110.806166729035, 111.293113713018, None, None]"
CCC(C)O,"[90.900326230998, None, None, None, 100.182439358998, None, None, 98.4624371899888, None, None, 100.720214571996, None, None, 103.377715186992]"
CC(O)CO,"[None, None, None, 98.5766438280215, 101.472597863022, None, None, None, 103.969456174032, 95.6731596850041, None, 103.102866245008]"
OCCO,"[97.1427857630033, 85.539516843996, None, 103.312454250996, 95.4918095839982, None, None, None, None]"
CC1CCC2CC1C2(C)C,"[None, None, None, None, None, None, None, 88.4298232979932, None, None, None, 100.36127942401, None, None, None, 92.4502734610441, None, 94.9797622400426, None, None, 100.72084208103, None, None, None, None, None, None, None, None]"
O=C(O)c1ccccc1,"[None, 111.775040625014, 108.307425890994, None, None, None, None, None, None, 112.77591748002, 112.006591446036, 111.478228868015, 111.124313792052, None, None]"
CC1C=CCC1,"[None, None, None, None, None, None, 100.779200417989, None, None, None, 112.253202483002, 112.024161697992, 83.9468990019863, None, 95.6022511679869, None]"