SMILES,LOAEL_log_mmol_kg_bw_day
'C1=C(C(=CC(=C1NN=C3C2=C(C=C([S]([O-])(=O)=O)C=C2)C=CC3=O)OC)[S]([O-])(=O)=O)C.[Na+].[Na+]',2.12309380508316
'O1C(=O)C(O)=C(O)C1C(O)CO',1.76137662853832
'C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1',2.95101092705237
'c(cccc1)(c1)C(C)C',2.41523206875268
'O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1',2.66642980233607
'O=C(OCC)c(c(ccc1)C(=O)OCC)c1',1.69992305435084
'O=C(OC(OC(OC1C)C)C1)C',3.14412407646651
'Oc(c(ccc1)C)c1C',4.30879341594785
'Oc(ccc(c1C)C)c1',3.94081663065326
'O=C(OCC)C=C',2.60605102798022
'c(cccc1)(c1)CC',2.41532120099855
'OCCO',2.39492662325430
'c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC',2.04964162538818
'O=C',2.56368333860036
'O=C(O)C=CC(=O)O',2.03090237239810
'OCC(O)CO',1.12645271808123
'O=C(OC)c(ccc(O)c1)c1',2.00617304782278
'O=C(OCCC)c(ccc(O)c1)c1',2.07966468441907
'CC(CCC(=O)(O))C3CCC4C2CCC1CC(O)CCC1(C)C2CCC34C',2.87687871256153
'OC(C(CCC1C)C(C)C)C1',2.42080757876423
'O=C(O)C(=C)C',2.54049719303574
'O=C(OC)c(c(O)ccc1)c1',2.62596180611118
'Oc(cccc1)c1',2.43708305310291
'O=C(OCCC)c(cc(O)c(O)c1O)c1',2.3902301635117
'OCC(O)C1C(O)=C(O)C(=O)O1',2.05436782171583
'c(cccc1)(c1)C=C',3.69543631002744
'O=Cc(occ1)c1',3.20450009536782
'NCCNc1cccc2ccccc12',3.37247609215110
'CN(C)(C)CCCl',2.64921593816204
'O=C(Nc(ccc(c1)C(=O)CCl)c1)C',2.12695072080225
'c(ccc(c1)Cl)(c1)C(c(ccc(c2)Cl)c2)C(Cl)(Cl)Cl',4.04444942813338
'CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)(O)',4.491054148917
'O=N(=O)C(=CC=C1OC)C=C1N=NC(C(O)=C2C(=O)NC(=CC=C4)C=C4N(=O)=O)=C(C=C3)C(=C2)C=C3',2.36568501290040
'O=N(=O)C(C=C1)=CC(OCCO)=C1NCCO',3.02438986505162
'Cc1cccc(CC)c1N(C(=O)CCl)COCC',3.73201897895503
'C1=C(C(=CC=C1OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-])C(=O)[O-].[Na+]',3.32865137721601
'CCc1cccc(CC)c1N(COC)C(=O)CCl',4.25489772423536
'O=C(Nc(ccc(OCC)c1N)c1)C',2.21459876477238
'Oc(ccc(N)c1)c1',2.20160364320713
'CC(N)CC(=CC=C1)C=C1',4.43202666692597
'O(c(ccc(c1)C=CC)c1)C',2.63429468422019
'COc1ccc(N)cc1',2.41466474972438
'O=C(O)c(c(N)ccc1)c1',1.69766082403086
'Clc2cccc(c2)c1ccccc1',4.67360340221543
'O=C(NC(C(=O)OC)Cc(cccc1)c1)C(N)CC(=O)O',3.30147753146833
'n1c2ccc(Cl)cc2ncc1Oc3ccc(OC(C)C(=O)OCC)cc3',5.00327683569969
'COC(=O)NS(=O)(=O)c1ccc(N)cc1',3.10691015775373
'S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O)',5.94520088604013
'CNC(=O)Oc1ccccc1OC(C)C',3.62167823549204
'CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2',4.07003600375764
'O=S(O)(=O)C(=CC=C1)C=C1CN(CC)=C(C=C2)C=CC2=C(C(C=C3)=CC=C3N(C)C)C(C=C4)=CC=C4N(CC)CC(C=C5)=CC(=C5)S(=O)(=O)O',2.99569446127058
'c(c(cccc1)c1)(cccc2)c2',2.79016633269067
'BrC(Cl)Cl',3.10044647372987
'ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O)',4.46372003271591
'O=C(Oc(c(c(ccc1)cc2)c1)c2)NC',4.11054922260167
'CC1=C(SCCO1)C(=O)Nc2ccccc2',3.89450458533419
'ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl',6.18118555259066
'O=C(O)CCl',3.49829685836143
'ClC(=CC=C1N)C=C1',4.32760254782945
'CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2',4.57623015760927
'n1c(OC)nc(C)nc1NC(=O)NS(=O)(=O)c2ccccc2Cl',4.15566728690676
'OS(=O)(=O)C(C(=CC=C2)C1=C2)=CC=C1N=NC(C(O)=C3N=NC(C(C=C5)=C4C=C5)=CC=C4S(O)(=O)=O)=CC(=C3O)CO',2.91745349144784
'S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1',5.65653611167129
'CNP(=O)(OC)Oc1ccc(cc1Cl)C(C)(C)C',4.86289269710557
'C(C1C2C(C(O)C(O1)OC8C(OC(OC7C(OC(OC6C(OC(OC5C(C(C(OC4C(C(C(OC3C(C(C(O2)OC3CO)O)O)OC4CO)O)O)OC5CO)O)O)C(C6O)O)CO)C(C7O)O)CO)C(C8O)O)CO)O)O',2.85087205247326
'n1c(N)nc(N)nc1NC2CC2',4.04449742637606
'COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl',2.82212129862366
'O=C(O)C(Cl)(Cl)C',3.70545399970477
'Nc1cc(N)c(O)cc1',3.69597355155454
'FC(F)(Cl)Cl',2.90638355650622
'ClCCl',3.23010431252803
'O=P(OC)(OC)OC=C(Cl)Cl',4.98261676287965
'OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl',4.26774140719551
'ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl',6.88185159467056
'CN(=C1C(C=C2)=CC=C2)N(C)C(=C1)C(C=C3)=CC=C3',3.2998650117386
'O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2',4.58922787551359
'CC1=C(C)S(=O)(=O)CCS1(=O)=O',4.32277979319225
'O=C(NC)CSP(OC)(OC)=S',5.96238343177818
'COc1ccc(N)c(OC)c1',2.74428856020296
'COP(=O)OC',3.04158586769746
'CC(=C(N(=O)=O)C=C1N(=O)=O)C=C1',3.72891101170516
'CN(C)C(=O)C(c1ccccc1)c2ccccc2',3.90184372972497
'N(c(cccc1)c1)c(cccc2)c2',3.73709625897028
'C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3',5.50194904825203
'CCOP(=S)(OCC)SCCSCC',6.43839047104826
'NC(=S)NNC(N)=S',2.20039466208170
'O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1',4.58938077582749
'O=P(O)(O)CCCl',2.98375855767924
'O=C(OCC)C(O1)C1(c(cccc2)c2)C',3.07133013436744
'COC(=O)NC(=NC1=C2)NC1=CC(=C2)SC(C=C3)=CC=C3',4.30008455052816
'CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1',4.11967251914367
'c1cc(C(F)(F)F)cc(Cl)c1NC(C(C)C)C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2',5.30355258529792
'S=P(OCC)(Sc1ccccc1)CC',5.192858916992
'n1c(C)nc(OC)nc1NC(=O)NS(=O)(=O)c2ccsc2C(=O)OC',4.19021010110931
'C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl',4.76466896003284
'O=N(=O)N(CN1N(=O)=O)CN(C1)N(=O)=O',5.17048924956396
'O=C(N=C(N(C1(=O))C)N(C)C)N1C(CCCC2)C2',3.70296927879496
'n(c(c(ccc1)cc2)c1O)c2',3.00650487851870
'c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2',3.87095923630552
'COc1cccc(OC)c1C(=O)Nc2onc(C(C)(CC)CC)c2',3.81664542550781
'n1c(OC)cc(OC)nc1NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)OC',3.12325069281768
'CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC',3.82001485148442
'CN(C)(CCC1)CC1',2.88160770091708
'O=P(SCCCC)(SCCCC)SCCCC',5.40072574498715
'COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C',3.65023995836629
'S=P(OC)(OC)SCN1C(=O)SC(OC)=N1',5.17945311726922
'CNC(=O)ON=C(C)SC',4.21007789203115
'COP(=S)(OC)Oc1ccc(cc1)N(=O)(=O)',6.02235818715591
'O=C1N(N)C(SC)=NN=C1C(C)(C)C',4.15490651136806
'COP(=O)(OC)OC(Br)C(Cl)(Cl)Br',5.27964840060116
'OC(C(N)C1O)C(C)OC1(C)OC(CC(C)(C(C2O)C(O)=O)OC(O)(C2)CC(O)CC(C)(O3)C3C=C4)C=CC=CC=CC=CCC(C)OC4=O',3.99258108069112
'O=N(=O)c(ccc(c1N)C)c1',4.27918373941654
'O=N(=O)c(c(N)ccc1N)c1',3.24556564669417
'O=C(O)C(=C(N)C=C1N(=O)=O)C=C1',2.18667157840130
'O=N(=O)c(c(c(ccc1)cc2)c1)c2',3.0209838975238
'c12c(N=Nc3ccccc3)c(O)ccc1cc(S(=O)(=O)O)cc2',3.26105456902449
'CC(C)Oc1cc(c(Cl)cc1Cl)N2N=C(OC2(=O))C(C)(C)C',4.83912722706429
'CNC(=O)ON=C(SC)C(=O)N(C)C',4.64199221806157
'CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O',4.92021372679140
'Oc(c(c(c(c1Cl)Cl)Cl)Cl)c1Cl',4.42543075349016
'NC(=N)NC(=N)NCCc1ccccc1',3.44898061811695
'COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O)',4.20046887469431
'CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC',4.38676470716829
'ClC3C6(Cl)C4C2C1OC1C5C2C3(Cl)C(Cl)(C45)C6(Cl)Cl',5.73572355899233
'O=C(OC(=O)c1cccc2)c12',2.09688233455707
'Nc1c(Cl)c(Cl)nc(C(=O)(O))c1Cl',3.60469254298773
'CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1',5.08683453410041
'Nc3ccc2cc1ccc(N)cc1nc2c3',3.64856042750458
'CCC(=O)Nc1ccc(Cl)c(Cl)c1',4.03758556402413
'Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2',4.13636586052483
'O=C(N)c(nccn1)c1',2.19322585277166
'Oc1cc(O)c2C(=O)C(O)=C(c3cc(O)c(O)cc3)Oc2c1',2.17199481319419
'CCC(O)(C)C#C',3.32910149752408
'CC(C(NCC)=C1)=CC(C1=O2)=C(C(C2=C3)=CC(C)=C3NCC)C(=CC=C4)C(=C4)C(=O)OCC',4.56776852431159
'O=C(NS(=O)(=O)c1cccc2)c12',1.70634501494627
'c1cc(Cl)ccc1C2SC(=O)N(C(=O)NC3CCCCC3)C2C',3.34350563448343
'n(c(nc(n1)NCC)NCC)c1Cl',4.60564260851438
'O=[S](NC1CCCCC1)(=O)[O-].[Na+]',1.74712743618051
'O=C(OCC(C1OCC(C1O)O)O)CCCCCCCCCCC',1.70187402783236
'O(CC1O)C(C1O)C(O)COC(=O)CCCCCCCCCCCCCCCCC',1.77657920852493
'O=S(=O)(Nc(nc(cc1C)C)n1)c(ccc(N)c2)c2',3.92604632938062
'CCNc1nc(NC(C)(C)C)nc(SC)n1',4.2065674883771
'Oc(c(cc(c1)C(C)(C)C)Cl)c1',2.93192524190336
'C(C(Cl)Cl)(Cl)Cl',3.19149572716769
'COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl',3.5634357799466
'CCN(CC)C(=O)SCc1ccc(Cl)cc1',4.71227844003234
'COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC',4.0293761165818
'N(C(=S)SSC(N(C)C)=S)(C)C',4.20490259955842
'c12OC(CCCC(C)CCCC(C)CCCC(C)C)(C)CCc1c(C)c(OC(=O)C)c(C)c2C',2.37359490910830
'Cc1cc(N)ccc1NOS(O)(=O)=O',3.07409722667645
'C(Br)(C(Br)(Br)Br)C1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2',5.34570506657104
'O=C(O)COc(c(cc(c1Cl)Cl)Cl)c1',4.40736115725459
'FC(F)(F)C(=CC(N(=O)=O)=C1N(C(C)C)C(C)C)C=C1N(=O)=O',3.92334642542511
'Cc1cc(C)c(N)cc1C',3.33165612180841
'CC(O)(C(O)C(O1)C)CC1(C)OC(C(C)O2)C(C(O)C2(C)OC(C(C)C(O)CC(=O)OC(CC)C3COC(C(OC)C4OC)OC(C)C4O)C(CC=O)CC(C)C(=O)C=CC(=C3)C)N(C)C',3.27607248348466
'c1c(Cl)cc(Cl)cc1N2C(=O)C(C)(C=C)OC2(=O)',3.59380666266014
'O=C(OC(CCCC(O)CCCCCc1cc(O)cc2O)C)c12',6.20735970305
'COC(=O)C1(C2=CC=CC=C2C3=C1C=C(C=C3)Cl)O',3.26276588262396
'CC(C(=O)O)OC1=CC(=CC=C1)Cl',3.30237197471763
'P12P3P1P23',1.92514612424786
'C(CO)O',2.19080664059838
'CCCCOCC(C)OCC(C)O',3.17218289921228
'C(CO)O',1.49183663626236
'C(CO)O',1.82907880458079
'[O-][As](=O)([O-])[O-]',4.34688225631145
'[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F',5.1159116373222
'N(C(=S)SSC(N(C)C)=S)(C)C',4.32029601826049
'COP(=O)(N)SC',5.19537431180606
'N(C(=S)SSC(N(C)C)=S)(C)C',4.64300653228067
'COP(=O)(NC(=O)(C))SC',3.71877648742193
'C1=CC=C(C=C1)NC(=O)NC2=CN=NS2',3.86579667362138
'CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C',5.83934493677328
'CC(=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC)SC',4.54957865212472
'CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C',5.3072756271046
'NC(CCCC1)C1',3.22924248946341
'CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1',4.00572916683684
'ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl',5.91357931241363
'CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC',3.29065345190954
'OC(=O)CNCP(O)(O)=O',2.22807446683025
'C1CNC(=S)N1',5.64754514108144
'O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1',4.6004830749906
'C1=CC=C2C(=C1)NC(=S)S2',2.34830823871711
'CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl',4.54479494223028
'c(c(c(c(c1Cl)Cl)Cl)Cl)(c1Cl)Cl',5.99211484281248
'COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl',3.44172416093488
'C1=CC(=CC=C1Cl)Cl',2.690201870583
'CC(C)OC(=O)NC1=CC(=CC=C1)Cl',2.63075480518045
'COP(=O)(OC)OC=C(Cl)Cl',5.01190613898164
'CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O',5.84103248074378
'CNC(=O)N(C)c1nnc(s1)C(C)(C)C',3.75647357868479
'CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2',3.13153975286541
'CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl',4.41694364962485
'CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C',4.54086743953507
'C(#N)c(c(c(c(c1C(#N))Cl)Cl)Cl)c1Cl',4.82267631193248
'O=C(OCC)C(O)(c(ccc(c1)Cl)c1)c(ccc(c2)Cl)c2',4.24731476483975
'O=C(N(C)C)Nc(ccc(c1)Cl)c1',3.2011773320931
'O=C(N(SC(Cl)(Cl)Cl)C(=O)C1CC=CC2)C12',3.47797354595327
'CCc1cccc(C)c1N(C(C)COC)C(=O)CCl',3.27691146056582
'C1=CC(=C(C=C1Cl)Cl)OCC(=O)O',4.64549583771218
'CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N',5.2845529417803
'C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl',4.80088113268728
'COP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl',3.80827186579208
'C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl',7.56218566972996
'CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C',4.19455618753918
'CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21',3.43353645191675
'ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl',6.17413857281627
'CC(=CC(=O)NC)OP(=O)(OC)OC',5.6954106911713
'CC(C)C1(C)N=C(NC1(=O))c3nc2ccccc2cc3C(=O)(O)',4.19219820184676
'CC(C)Nc1nc(Cl)nc(NC(C)C)n1',3.66220959497816
'CC(C(=O)O)(Cl)Cl',3.45627084235452
'CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C',4.76271618915143
'O=C(NC)CSP(OC)(OC)=S',4.6613534361142
'C12C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl',7.70850413051807
'COC(=O)C1=CC=CC=C1C(=O)OC',1.98718344722018
'CCOP(=S)(OCC)SCSC(C)(C)C',6.76107133056166
'CCC(C)SP(=O)(OCC)SC(C)CC',6.0340541201743
'CCOP(=S)(OCC)SCSC(C)(C)C',5.1590113392337
'C1C(C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)Cl)CCl',4.79534478918374
'O=C(O)C(C(C(=O)O)C(O1)CC2)C12',3.20919319571953
'O=C(Oc(c(OC(C1)(C)C)c1cc2)c2)NC',4.64591798599928
'Oc(c(c(c(c1)Cl)Cl)Cc(c(c(cc2Cl)Cl)Cl)c2O)c1Cl',4.9105214638308
'CC1(CON(C1=O)CC2=CC=CC=C2Cl)C',4.04722605916309
'CCC(C)N1C(=O)C(=C(NC1=O)C)Br',3.6209530011803
'CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC',5.17081600643967
'CNC(=O)OC1=CC=CC(=C1)N=CN(C)C',4.24798445482129
'CC1=NN(C(=O)N1C(F)F)C2=CC(=C(C=C2Cl)Cl)NS(=O)(=O)C',3.76184922452045
'CCOP(=S)(CC)SC1=CC=CC=C1',4.6925459996104
'CCOP(=S)(OCC)SC(CCl)N1C(=O)C2=CC=CC=C2C1=O',5.19738625502110
'N1CC(C)(C)CNC1=NN=C(C=Cc2ccc(C(F)(F)F)cc2)C=Cc3ccc(C(F)(F)F)cc3',4.99517458001903
'CC1=C(C(=C(C(=C1F)F)COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)F)F',4.9591800647055
'CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C',4.45886884853594
'S=P(OC)(OC)SCN1C(=O)SC(OC)=N1',5.57739312594126
'CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl',4.38691132629296
'S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O)',5.14932086869605
'CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F',3.72005974473228
'O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12',3.77865560759679
'CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1',4.34489545637121
'O=C(ON=CC(SC)(C)C)NC',6.27935493374302
'ClC(Cl)(Cl)CC1(OC1)c2cc(Cl)cc(Cl)c2',4.02860782189294
'CCC1CCCC(C(C(=O)C2CC3C(C2CC(=O)O1)CCC4C3CC(C4)OC5CC(C(C(C5OC)OC)OC)C)C)OC6CCC(C(O6)C)N(C)C',4.48549336200642
'CC(C)(C)C(=NOC(=O)NC)CSC',4.56093515068149
'CON=C(CC1=CN=CC=C1)C2=C(C=C(C=C2)Cl)Cl',3.81685069684023
'CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C',3.12242048929166
'C1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl',4.47732480426449
'CCCOC(=O)C1=CN=C(C=C1)C(=O)OCCC',3.00221511481659
'CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C',3.68988952034363
'C1=C(C(=NC(=C1Cl)Cl)OCC(=O)O)Cl',3.85273501931079
'CCOCN1C(=C(C(=C1C(F)(F)F)Br)C#N)C2=CC=C(C=C2)Cl',4.47670895789257
'CC(C)CC1=C(C(=NC(=C1C(=O)SC)C(F)(F)F)C(F)F)C(=O)SC',5.04368703263975
'CC12CC1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C',4.27743796844594
'CC1=CC(=C(C=C1)C(=O)OC)C2=NC(C(=O)N2)(C)C(C)C',3.76093729967937
'COP(=S)(OC)OC1=NC(=C(C=C1Cl)Cl)Cl',5.03145309127161
'CC(C)CC1=C(C(=NC(=C1C(=O)OC)C(F)F)C(F)(F)F)C2=NCCS2',3.95268441956944
'CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl',4.53591743757444
'CC(C)=CC3C(C(=O)OCc2coc(Cc1ccccc1)c2)C3(C)C',3.4325717246993
'CCCSP(=S)(OCC)OC1=CC=C(C=C1)SC',4.44776025923588
'CC1=CC(=C(C(=C1)OC(=O)NC)C)C',3.513780491163
'CC1=CC=CC=C1COC2CC3(CCC2(O3)C)C(C)C',3.26228942932097
'CC1=C2C(=CC=C1)SC3=NN=CN23',3.78564431476757
'CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl',3.55619540984755
'CCCN(CCC)C(=O)SCC',4.32294999482974
'CC(C)OC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC',3.82926385227003
'COP(=S)(OC)Oc1ccc(SC)c(C)c1',4.87052572632858
'COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC',3.92309028461827
'CCSC(=O)N(CC(C)C)CC(C)C',3.33720244245390
'CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)C1=CC=CC=C1',4.42326053700057
'CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C',3.36853572230648
'CC1=CC(=CC(=C1C)C)OC(=O)NC',4.28610219788592
'CCOP(=S)(OCC)SCSC1=CC=C(C=C1)Cl',5.53512353543065
'C1CN(CCN1C(C(Cl)(Cl)Cl)NC=O)C(C(Cl)(Cl)Cl)NC=O',3.63845107729718
'C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3',5.00270088682186
'C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-]',3.37340446386955
'CCCC(=NOCC)C1C(=O)CC(CC1=O)CC(C)SCC',4.29612718117234
'ClC2(Cl)C4(Cl)C1(Cl)C5(Cl)C(Cl)(Cl)C3(Cl)C1(Cl)C2(Cl)C3(Cl)C45Cl',5.89173094758972
'CCN(C1CCCCC1)C(=O)SCC',4.85603479370532
'CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl',3.260038251795
'C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F',2.70762229375841
'CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C',3.49996484386965
'C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br',4.76483992624863
'C1=NNC(=N1)N',4.52675248773797
'C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F',4.16607614499238
'C1=CC(=CC=C1OS(=O)(=O)C2=CC=C(C=C2)Cl)Cl',5.08373349418451
'FC(F)(F)C(=CC(N(=O)=O)=C1N(C(C)C)C(C)C)C=C1N(=O)=O',2.52540641675307
'CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C',3.60553192639024
'C1=CC(=C(C(=C1)Cl)C#N)Cl',4.83761727241192
'C1C(O1)COC2=CC=CC=C2C3=CC=CC=C3',2.65565785542345
'CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC',2.92199532671878
'O=N(=O)C(C(=C1N(=O)=O)N(C(C)C)C(C)C)=CC(=C1)S(=O)(=O)N',3.97297179822463
'C1=CC(=C(C2=NC=C(C=C21)Cl)C(=O)O)Cl',2.50482391995124
'CC(C)NC(=O)N1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl',3.85597533208895
'CCCN(CCCl)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]',3.24487034075484
'C1=CC=C(C=C1)C2=CC=CC=C2O',2.23097792739447
'O=C(N(C)C)Nc(cccc1C(F)(F)F)c1',4.18977535089103
'C1=CC(=NC(=C1)Cl)C(Cl)(Cl)Cl',5.36343657222619
'Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2',4.7008945110302
'CC1=CC(=C(C=C1NC(=O)C)NS(=O)(=O)C(F)(F)F)C',4.05086251778066
'C(=C(I)I)(I)I',4.02664705683052
'C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F',6.8624770260417
'O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1',4.57165200886706
'CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C',4.09142710541740
'CC1=CC2=C(C=C1)N=C3C(=N2)SC(=O)S3',4.49470628000702
'CC(C)N(C(=O)CCl)c1ccccc1',3.96396832169828
'CC(C)C1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C',2.71813034538638
'CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C',4.25443178297333
'CN1CN(C(=S)SC1)C',3.73313384224274
'ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2',3.74434218472656
'ClC2C1OC1C3C2C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl',6.28927348401756
'CCOC(=O)CN1C2=C(C=CC=C2Cl)SC1=O',4.33721159291063
'CCCN(CCC)C1=C(C=C(C(=C1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-]',4.0760849833355
'C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N',3.92533540454444
'CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O',4.28689742390489
'CC1=C(C=CC=C1COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)C3=CC=CC=C3',4.92723460128442
'C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3',3.70167089115788
'C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-]',3.13990879364539
'CC1=C(C=C(C=C1C(=O)N)[N+](=O)[O-])[N+](=O)[O-]',4.55660790505055
'CC(C)OC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C(F)(F)F',2.81064866255668
'OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl',5.17083139418745
'O=P(O)(O)CCCl',2.51051495802278
'CN(C(=O)NC1=CC=C(C=C1)Br)OC',4.31655713179121
'CC1=CC(=CC=C1)NC(=O)OC2=CC=CC(=C2)NC(=O)OC',4.0796286862285
'CC(C)(C)C1=NN=C(S1)N2C(CN(C2=O)C)O',3.70982035175725
'S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1',5.32917717728496
'COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c2nc(OC)nc(C)n2',4.50011608554638
'C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl',5.37945812670042
'CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-]',5.78008872366218
'COc1c(Cl)ccc(Cl)c1C(=O)(O)',3.28376800169458
'CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C',5.30552261110582
'C1=CC=C(C(=C1)C(C2=CC=C(C=C2)F)(C3=CN=CN=C3)O)Cl',5.10001384041789
'c1ccc2nc(NC(=O)OC)n(C(=O)NCCCC)c2c1',3.40217570413585
'CCOC(=O)COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]',4.25309221972639
'CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O',4.13022504615292
'CCNC(=O)NC(=O)C(=NOC)C#N',3.81561566158005
'CCOC1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]',3.95628893719942
'CC1=NC=C(N1CCO)[N+](=O)[O-]',3.05729569283336
'O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12',2.77313899543591
'CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2',3.54465374823881
'CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O',4.82512253178873
'CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O',3.81454188371475
'C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl',5.9922949848715
'C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N',4.47176647572299
'CC1=NN(C(=C1C=NOCC2=CC=C(C=C2)C(=O)OC(C)(C)C)OC3=CC=CC=C3)C',5.13623540476555
'CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C2=C(ON=C2)C3CC3',4.25445174537182
'CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C',4.28018891498254
'CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC',5.30057855955201
'C1=CC(=CC=C1C(CN)O)O',2.78725763359614
'CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O',3.74554900711723
'c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2',4.20939714153443
'CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-]',3.77134379610358
'C1=CC(=CC=C1S(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)Cl',3.18978539843532
'CCCCC1=C(NC(=NC1=O)NCC)C',3.92280444363211
'n(c(nc(n1)NCC)NCC)c1Cl',4.58033674324961
'FC(F)(F)C(C=C1N(=O)=O)=CC(N(=O)=O)=C1N(CC)CC(C)=C',4.42587730748324
'C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3',4.11903913677133
'CS(=O)(=O)NC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]',3.94325990345253
'CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl',4.60419765136131
'CCC1=C(C(=CC=C1)CC)N(CNC(=O)C)C(=O)CCl',3.67657281690409
'NC(=N)NCCCCCCCCCCCC(OC(=O)C)',3.99309483347533
'C1=CC(=CC(=C1)Cl)NC(=O)OCC#CCCl',2.75857660132254
'CC(C)C(C(=O)OC(C(#N))c2cccc(Oc1ccccc1)c2)c3ccc(Cl)cc3',4.22520594870835
'CC(C)C1=C(C=CC(=C1)C(C)(C)C2=CC(=C(C=C2)O)C(C)C)O',4.09683471023993
'CCN(CC1=C(C=CC=C1Cl)F)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]',3.92606530797808
'CCCCCCCCSC(=O)OC1=CC(=NN=C1C2=CC=CC=C2)Cl',3.74923930876524
'CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C',4.3407141033807
'CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC',3.06493353581742
'CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2',3.84966174557959
'CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3',4.87646988000983
'Clc1ccccc1c2nnc(c3ccccc3Cl)nn2',4.1806220183605
'CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2',4.4790525467538
'CCC1=C(C(=CC=C1)CC)N(CC(=O)OCC)C(=O)CCl',3.79491137150459
'c1(O2)c(CC2(C)C)cccc1OC(=O)N(C)SN(CCCC)CCCC',4.18246564622765
'CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F',5.10648736510651
'COC1=CC(=C(C=C1Cl)OC)Cl',3.21917344408706
'CCOP(=S)(OCC)OC1=NN(C(=N1)Cl)C(C)C',4.39966173548004
'n(c(nc(n1)NC(C)C)NCC)c1Cl',3.93587643048823
'CC(C)(C)C(C(=CC1=CC=C(C=C1)Cl)N2C=NC=N2)O',3.8694430122441
'CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O)',3.8625999735624
'c1cc(OC(F)(F)F)ccc1C(O)(C(C)C)c2cncnc2',4.41176854866759
'COP(=O)(C(C(Cl)(Cl)Cl)O)OC',4.10964043198952
'C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O',3.46138721019571
'CCCN(CC1CC1)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]',4.8417219607834
'CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-]',3.96545863474241
'CCSC(=O)N1CCCCCC1',4.10198823735002
'CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C',3.86588082257473
'ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O)',4.36681001970786
'COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC(F)F)OC(F)F',3.52443042732356
'CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O',4.07300621285581
'CC1=C(C=CC(=C1)Cl)OCC(=O)O',4.70031198338967
'COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC',3.81158305905272
'C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl',5.15835722073531
'[O-]Br(=O)=O',4.3215481796762
'OP(=O)OCC',2.4395258763695
'COP(N)(=O)SC',6.14961682124539
'CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1',5.30586339308612
'CCOP(=S)(OCC)SCCSCC',6.8363304797203
'CCOP(=S)(OCC)SCSP(=S)(OCC)OCC',5.28383935473594
'O=C(OCC(CCCC)CC)CCCCC(=O)OCC(CCCC)CC',2.39277487311710
'CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C',4.46746902029786
[C@@]14([C@@H]5OCC1=CC=C[C@@H]([C@H](O[C@H]2C[C@@H]([C@H]([C@@H](O2)C)O[C@H]3C[C@@H]([C@H]([C@@H](O3)C)O)OC)OC)C(=CC[C@@H]6C[C@H](OC([C@@H]4C=C([C@H]5O)C)=O)C[C@]7(O6)O[C@@H]([C@H](C=C7)C)[C@H](CC)C)C)C)O,5.64002822248439
'O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12',3.83664755457448
'S=P(OC)(OC)SCN1C(=O)SC(OC)=N1',5.38357309992515
'C(#N)Cl',2.94356799915553
'C(#N)Br',2.93862388168010
'C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl',6.15165939778125
'c(cccc1)(c1)C(C)C',2.56004605053309
'CCCN(CCC)C(=O)SCC',3.87925249559703
'NC(CCCC1)C1',3.21824710516194
'ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl',4.83439806636601
'CC(C)OC(=O)NC1=CC(=CC=C1)Cl',2.32972480951647
'COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl',4.52109130295968
'COC(=O)C1=CC=C(C=C1)C(=O)OC',3.19130342987610
'N(C(=S)NC1)C1',5.611332968427
'O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1',4.99842308366263
'c(cccc1)(c1)C=C',2.56281074475285
'COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(OC)nc(C)n2',3.18339945768247
'C1=CC(=CC=C1N)Cl',4.00884378520503
'FC(F)(F)C(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cc(Oc3ccccc3)ccc2',4.55615777900042
'C(Cl)(Br)Br',3.86380195834146
'C=C(Cl)Cl',3.84038967397096
'C(C=CCl)Cl',4.33763486202989
'COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl',3.86446577561058
'Oc(ccc(c1)C(c(ccc(O)c2)c2)(C)C)c1',3.65950992099517
'O=C(OCc(cccc1)c1)c(c(ccc2)C(=O)OCCCC)c2',2.82255713911138
'O=C(NCCCC1)C1',2.95677386828604
'c(cccc1)(c1)Cl',2.97219087736775
'C(Cl)(Cl)Cl',3.29877173860401
'ClCCl',3.20825373509371
'C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl',6.48391158599853
'OCCO',1.79286663192634
'O=C(C=C(CC1(C)C)C)C1',2.88767656912200
'C(F)(Cl)(Cl)Cl',2.59506047452425
'CCc1cccc(CC)c1N(COC)C(=O)CCl',4.28486094761281
'c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2',4.92723460128442
'n1c(Cl)cc(OC)nc1NC(=O)NS(=O)(=O)c2ccccc2C(=O)OCC',3.52095051170688
'O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2',4.60022325981506
'c(cccc1)(c1)CC',2.56208837510252
'O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12',3.87004900844397
'Clc1cc(C(F)(F)F)cnc1Oc2ccc(OC(C)C(=O)OC)cc2',5.57487232351041
'C#N',2.94040947259108
'ClC(C(OC(C=C2C(=O)OC(C)C(=O)OCC)=CC=C2N(=O)=O)=C1)=CC=C1C(F)(F)F',3.96545863474241
'c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2',3.77270454387038
'O=N(=O)C(C(=C1N(=O)=O)N(C(C)C)C(C)C)=CC(=C1)S(=O)(=O)N',3.88631461533234
'CN(=CC=C1C(C=C2)=CC=N2C)C=C1',4.69607191571383
'C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]',4.20441460583146
'C(=C)Cl',4.68192429615426
'C1CCC(=O)CC1',2.03281793688456
'CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C',4.14541137996302
'C1=CC(=O)NNC1(=O)',2.35058431121584
'CCSC(=O)N1CCCCCC1',4.97151330020725
'C(C(Cl)(Cl)Cl)(O)O',3.08555504738041
'ClC2C1OC1C3C2C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl',7.1923634710095
'Clc1cc(C(F)(F)F)ccc1Oc2cc(OCC)c(N(=O)(=O))cc2',4.55834892852739
'c1cc(Cl)ccc1C(C(#N))(CCCC)Cn2ncnc2',4.46756491519242
'CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]',5.055246608541
'CC(C)OC(=O)C(C1=CC=C(C=C1)Br)(C2=CC=C(C=C2)Br)O',4.21658723866328
'C[N+](C)(C)CCCl',2.97460527968547
'CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl',3.62169695860399
'CC1=NC(=NC(=C1)C2CC2)NC3=CC=CC=C3',3.80128998933051
'N(c(cccc1)c1)c(cccc2)c2',3.83051794413252
'CC1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4',4.34801416963502
'CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl',3.01490626247445
'C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N',3.35338292576111
'C(F)(F)(F)c1ccccc1C(=O)Nc2cccc(OC(C)C)c2',3.57009941427408
'C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N',4.27216545257855
'C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl',4.17721556192143
'COC(=O)C12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(=O)OC)C=CC(=C3)Cl',5.16619526358129
'CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC',2.92782487037951
'CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C',2.95255951099906
'C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F',4.13628410350378
'CC1=CC=C(C=C1)N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C',4.28537828278078
'CC(C)(C)C1=C(C=CC(=C1)O)O',2.86849281697225
'CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F',3.83290371721801
'COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC',4.63438424347854
'CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2',4.54540426969100
'C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl',4.24360591089568
'CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)NOCC',4.0653478352871
'C1CC1NC2=NC(=C(C(=N2)N)C#N)N',3.93679970507275
'C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3',5.50950218614247
'C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N',4.69361522533935
'CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C',4.25789199055837
'C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N',4.05027414115274
'CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C',5.25168418782516
'C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F',5.19782165018731
'c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2',4.29692796857781
'CN(=CC=C1C(C=C2)=CC=N2C)C=C1',4.86356300300759
'CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2',3.52947976153744
'Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2',3.5520346361573
'C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3',3.82660962776618
'CCOC1=CC=C(C=C1)C(C)(C)COCC2=CC(=CC=C2)OC3=CC=CC=C3',4.16077781336093
'CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2',4.26590014728598
'CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3',3.36087697276960
'CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl',3.41107116109321
'CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O',3.44975692245790
'c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2',4.7231146186285
'CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C',4.85962620215948
'CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C',4.5585962064955
'ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2',3.92043344378224
'ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl',6.21460930807761
'ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl',6.58082159900658
'C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl',6.18288159033454
'C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl',4.79154110643314
'CCC(=O)Nc1ccc(Cl)c(Cl)c1',3.45780196740732
'C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-]',3.32418644119937
'C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl',5.14711652367221
'O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12',3.77313899543591
'CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl',6.55834892852739
'CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl',4.46933393793126
'Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2',4.86838559832397
'COP(=O)(NC(=O)(C))SC',4.86490452310016
'CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl',5.3796920956126
'CCOP(=S)(OCC)SCCSCC',6.09596779022605
'O=P(O)(O)CCCl',4.0806685706873
'CCCSP(=O)(OCC)SCCC',4.95305958493745
'CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1',5.25150573076352
'COP(=S)(OC)Oc1ccc(SC)c(C)c1',5.58722449762503
'OC(=O)C(N)CCP(C)(=O)O',4.71391476838473
'OC(=O)CNCP(O)(O)=O',2.75095321211059
'CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC',2.96268235505315
'COP(N)(=O)SC',5.68721882334643
'CC(=CC(=O)OC)OP(=O)(OC)OC',5.80646736824669
'CCOP(=S)(OCC)SCSCC',6.2114833717655
'CCOP(=S)(OCC)SCSC(C)(C)C',6.68189008451404
'S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O)',5.08988368084419
'CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl',5.54479494223028
'CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C',4.71993889259734
'CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC',5.8126040303238
'S=P(OC)(OC)SCN1C(=O)SC(OC)=N1',5.27636313027728
'CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O',5.26459183786176
'COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O)',4.54725636091897
'CCOC(=O)C1=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=C1C',4.97007298557879
'CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2',5.38203437103643
'O=C(Oc(c(c(ccc1)cc2)c1)c2)NC',3.52552257057249
'CC1=CC(=CC(=C1SC)C)OC(=O)NC',4.38429231462288
'CNC(=O)ON=C(C)SC',3.90904789636717
'CCCOC(=O)NCCCN(C)C',2.44226598159187
'COC(=O)NC1=NC2=CC=CC=C2N1',3.40639632281981
'CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C',4.2871938165512
'CNC(=O)CCSCCSP(=O)(OC)OC',5.72599715999116
'N(C(=S)SSC(N(C)C)=S)(C)C',4.30181261256647
'C1=NNC(=N1)N',4.22572249207399
'CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O)',3.75539000391453
'C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3',6.0669625480302
'O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2',4.64721982249128
'N(C(=S)NC1)C1',4.91236296409098
'C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F',4.18310948429116
'CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC',4.12275865288522
'C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3',3.45437537377312
'CC1(C2C(C3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)O)O)N(C)C)O)O',1.97849569899962
'CC1=CC(=C(C=C1NC(=O)C2=CC(=CC(=C2O)I)I)Cl)C(C#N)C3=CC=C(C=C3)Cl',4.82156180249896
'CN1CC2CC1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F',3.85415878578584
'C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl',4.43418336046643
'CC1=NC=C(N1C)[N+](=O)[O-]',3.97352186635665
'CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F',4.14059829999974
'CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O',5.95429183284051
'COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)NC(=NC(=O)OC)NC(=O)OC',4.04773898332238
'CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O',2.81499362006104
'COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)C3=CC=CC=C3',5.1977587356423
'CC1(C2CC3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O',3.47171656401627
'C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3',4.03795195940707
'CC(C)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)O',4.62967091273678
'C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl',4.24854678350451
'CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)NC(=O)C)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O',5.55635182416848
'COP(=S)(OC)Oc1ccc(SC)c(C)c1',5.79134448028095
'C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl',4.56054897737691
'C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl',4.86157897304089
'CC(N(C)C)CN(C(=CC=C3)C1=C3)C(=CC=C2)C(=C2)S1',4.23385066979149
'C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-]',2.93578881098946
'c(cccc1)(c1)C=C',2.41559561343340