path: root/test/data/LOAEL_log_mg_corrected_smiles.csv

SMILES,LOAEL_log_mg_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+],3.57275546515422
O1C(=O)C(O)=C(O)C1C(O)CO,3.48444220764241
C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1,2.69897000433602
c(cccc1)(c1)C(C)C,2.66464197555613
O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1,2.77815125038364
O=C(OCC)c(c(ccc1)C(=O)OCC)c1,3.64689362416774
O=C(OC(OC(OC1C)C)C1)C,2.09691001300806
Oc(c(ccc1)C)c1C,0.778151250383644
Oc(ccc(c1C)C)c1,1.14612803567824
O=C(OCC)C=C,2.39445168082622
c(cccc1)(c1)CC,2.61066016308988
OCCO,2.39794000867204
c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC,3.39794000867204
O=C,1.91381385238372
O=C(O)C=CC(=O)O,3.03382569395331
OCC(O)CO,3.83777776955373
O=C(OC)c(ccc(O)c1)c1,3.17609125905568
O=C(OCCC)c(ccc(O)c1)c1,3.17609125905568
CC(CCC(=O)(O))C3CCC4C2CCC1CC(O)CCC1(C)C2CCC34C,2.69897000433602
OC(C(CCC1C)C(C)C)C1,2.77305469336426
O=C(O)C(=C)C,2.39445168082622
O=C(OC)c(c(O)ccc1)c1,2.55630250076729
Oc(cccc1)c1,2.53655844257153
O=C(OCCC)c(cc(O)c(O)c1O)c1,2.93651374247889
OCC(O)C1C(O)=C(O)C(=O)O1,3.19145101446490
c(cccc1)(c1)C=C,1.32221929473392
O=Cc(occ1)c1,1.77815125038364
NCCNc1cccc2ccccc12,1.89762709129044
CN(C)(C)CCCl,2.43933269383026
O=C(Nc(ccc(c1)C(=O)CCl)c1)C,3.19865708695442
c(ccc(c1)Cl)(c1)C(c(ccc(c2)Cl)c2)C(Cl)(Cl)Cl,1.50514997831991
CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)(O),0.939519252618618
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=C3,3.32221929473392
O=N(=O)C(C=C1)=CC(OCCO)=C1NCCO,2.35983548233989
Cc1cccc(CC)c1N(C(=O)CCl)COCC,1.69897000433602
C1=C(C(=CC=C1OC2=CC=C(C=C2Cl)C(F)(F)F)[N+](=O)[O-])C(=O)[O-].[Na+],2.25527250510331
CCc1cccc(CC)c1N(COC)C(=O)CCl,1.17609125905568
O=C(Nc(ccc(OCC)c1N)c1)C,3.07371835034612
Oc(ccc(N)c1)c1,2.83632411570675
CC(N)CC(=CC=C1)C=C1,0.698970004336019
O(c(ccc(c1)C=CC)c1)C,2.53655844257153
COc1ccc(N)cc1,2.67577834167409
O=C(O)c(c(N)ccc1)c1,3.43949059038968
Clc2cccc(c2)c1ccccc1,0.602059991327962
O=C(NC(C(=O)OC)Cc(cccc1)c1)C(N)CC(=O)O,2.16731733474818
n1c2ccc(Cl)cc2ncc1Oc3ccc(OC(C)C(=O)OCC)cc3,0.568201724066995
COC(=O)NS(=O)(=O)c1ccc(N)cc1,2.25527250510331
S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),-0.443697499232713
CNC(=O)Oc1ccccc1OC(C)C,1.69897000433602
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2,1.39794000867204
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,2.85733249643127
c(c(cccc1)c1)(cccc2)c2,2.39794000867204
BrC(Cl)Cl,2.11394335230684
ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O),1.07918124604762
O=C(Oc(c(c(ccc1)cc2)c1)c2)NC,1.19312459835446
CC1=C(SCCO1)C(=O)Nc2ccccc2,1.47712125471966
ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,-0.568636235841013
O=C(O)CCl,1.47712125471966
ClC(=CC=C1N)C=C1,0.778151250383644
CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2,0.954242509439325
n1c(OC)nc(C)nc1NC(=O)NS(=O)(=O)c2ccccc2Cl,1.39794000867204
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,2.8668778143375
S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1,-0.0969100130080564
CNP(=O)(OC)Oc1ccc(cc1Cl)C(C)(C)C,0.602059991327962
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,3.20411998265593
n1c(N)nc(N)nc1NC2CC2,1.17609125905568
COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,2.69897000433602
O=C(O)C(Cl)(Cl)C,1.44978684698577
Nc1cc(N)c(O)cc1,1.39794000867204
FC(F)(Cl)Cl,2.17609125905568
ClCCl,1.69897000433602
O=P(OC)(OC)OC=C(Cl)Cl,0.361727836017593
OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,1.30102999566398
ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,-1.30102999566398
CN(=C1C(C=C2)=CC=C2)N(C)C(=C1)C(C=C3)=CC=C3,2.09691001300806
O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,0.903089986991944
CC1=C(C)S(=O)(=O)CCS1(=O)=O,1
O=C(NC)CSP(OC)(OC)=S,-0.602059991327962
COc1ccc(N)c(OC)c1,2.44090908206522
COP(=O)OC,2
CC(=C(N(=O)=O)C=C1N(=O)=O)C=C1,1.53147891704226
CN(C)C(=O)C(c1ccccc1)c2ccccc2,1.47712125471966
N(c(cccc1)c1)c(cccc2)c2,1.49136169383427
C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3,-0.236572006437063
CCOP(=S)(OCC)SCCSCC,-1
NC(=S)NNC(N)=S,2.97634997900327
O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1,0.778151250383644
O=P(O)(O)CCCl,2.17609125905568
O=C(OCC)C(O1)C1(c(cccc2)c2)C,2.24303804868629
COC(=O)NC(=NC1=C2)NC1=CC(=C2)SC(C=C3)=CC=C3,1.17609125905568
CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1,1.39794000867204
c1cc(C(F)(F)F)cc(Cl)c1NC(C(C)C)C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,0.397940008672038
S=P(OCC)(Sc1ccccc1)CC,0.198657086954423
n1c(C)nc(OC)nc1NC(=O)NS(=O)(=O)c2ccsc2C(=O)OC,1.39794000867204
C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,0.698970004336019
O=N(=O)N(CN1N(=O)=O)CN(C1)N(=O)=O,0.176091259055681
O=C(N=C(N(C1(=O))C)N(C)C)N1C(CCCC2)C2,1.69897000433602
n(c(c(ccc1)cc2)c1O)c2,2.15533603746506
c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2,1.60205999132796
COc1cccc(OC)c1C(=O)Nc2onc(C(C)(CC)CC)c2,1.70500795933334
n1c(OC)cc(OC)nc1NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)OC,2.48995847942483
CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,1.69897000433602
CN(C)(CCC1)CC1,2.17609125905568
O=P(SCCCC)(SCCCC)SCCCC,0.0969100130080564
COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C,1.79588001734408
S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,0.301029995663981
CNC(=O)ON=C(C)SC,1
COP(=S)(OC)Oc1ccc(cc1)N(=O)(=O),-0.602059991327962
O=C1N(N)C(SC)=NN=C1C(C)(C)C,1.17609125905568
COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,0.301029995663981
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,1.85733249643127
O=N(=O)c(ccc(c1N)C)c1,0.903089986991944
O=N(=O)c(c(N)ccc1N)c1,1.93951925261862
O=C(O)C(=C(N)C=C1N(=O)=O)C=C1,3.07371835034612
O=N(=O)c(c(c(ccc1)cc2)c1)c2,2.21748394421391
c12c(N=Nc3ccccc3)c(O)ccc1cc(S(=O)(=O)O)cc2,2.25527250510331
CC(C)Oc1cc(c(Cl)cc1Cl)N2N=C(OC2(=O))C(C)(C)C,0.698970004336019
CNC(=O)ON=C(SC)C(=O)N(C)C,0.698970004336019
CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,0.544068044350276
Oc(c(c(c(c1Cl)Cl)Cl)Cl)c1Cl,1
NC(=N)NC(=N)NCCc1ccccc1,1.86332286012046
COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O),1.30102999566398
CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,1.08990511143940
ClC3C6(Cl)C4C2C1OC1C5C2C3(Cl)C(Cl)(C45)C6(Cl)Cl,-0.154901959985743
O=C(OC(=O)c1cccc2)c12,3.07371835034612
Nc1c(Cl)c(Cl)nc(C(=O)(O))c1Cl,1.77815125038364
CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,0.397940008672038
Nc3ccc2cc1ccc(N)cc1nc2c3,1.67209785793572
CCC(=O)Nc1ccc(Cl)c(Cl)c1,1.30102999566398
Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2,1.39794000867204
O=C(N)c(nccn1)c1,2.89707700320942
Oc1cc(O)c2C(=O)C(O)=C(c3cc(O)c(O)cc3)Oc2c1,3.30835094858673
CCC(O)(C)C#C,1.66275783168157
CC(C(NCC)=C1)=CC(C1=O2)=C(C(C2=C3)=CC(C)=C3NCC)C(=CC=C4)C(=C4)C(=O)OCC,1.07918124604762
O=C(NS(=O)(=O)c1cccc2)c12,3.55654370848351
c1cc(Cl)ccc1C2SC(=O)N(C(=O)NC3CCCCC3)C2C,2.20411998265593
n(c(nc(n1)NCC)NCC)c1Cl,0.698970004336019
O=[S](NC1CCCCC1)(=O)[O-].[Na+],3.55654370848351
O=C(OCC(C1OCC(C1O)O)O)CCCCCCCCCCC,3.83777776955373
O(CC1O)C(C1O)C(O)COC(=O)CCCCCCCCCCCCCCCCC,3.85751341477669
O=S(=O)(Nc(nc(cc1C)C)n1)c(ccc(N)c2)c2,1.51851393987789
CCNc1nc(NC(C)(C)C)nc(SC)n1,1.17609125905568
Oc(c(cc(c1)C(C)(C)C)Cl)c1,2.33445375115093
C(C(Cl)Cl)(Cl)Cl,2.03342375548695
COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,2
CCN(CC)C(=O)SCc1ccc(Cl)cc1,0.698970004336019
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,1.50514997831991
N(C(=S)SSC(N(C)C)=S)(C)C,1.17609125905568
c12OC(CCCC(C)CCCC(C)CCCC(C)C)(C)CCc1c(C)c(OC(=O)C)c(C)c2C,3.30102999566398
Cc1cc(N)ccc1NOS(O)(=O)=O,2.26481782300954
C(Br)(C(Br)(Br)Br)C1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,0.477121254719662
O=C(O)COc(c(cc(c1Cl)Cl)Cl)c1,1
FC(F)(F)C(=CC(N(=O)=O)=C1N(C(C)C)C(C)C)C=C1N(=O)=O,1.60205999132796
Cc1cc(C)c(N)cc1C,1.79934054945358
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,2.69897000433602
c1c(Cl)cc(Cl)cc1N2C(=O)C(C)(C=C)OC2(=O),1.86272752831797
O=C(OC(CCCC(O)CCCCCc1cc(O)cc2O)C)c12,-0.698970004336019
COC(=O)C1(C2=CC=CC=C2C3=C1C=C(C=C3)Cl)O,2.17609125905568
CC(C(=O)O)OC1=CC(=CC=C1)Cl,2
P12P3P1P23,3.16790781000148
C(CO)O,2.60205999132796
CCCCOCC(C)OCC(C)O,2.10720996964787
C(CO)O,3.30102999566398
C(CO)O,2.96378782734556
[O-][As](=O)([O-])[O-],0.795880017344075
[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F,0.361727836017593
N(C(=S)SSC(N(C)C)=S)(C)C,1.06069784035361
COP(=O)(N)SC,-0.0457574905606751
N(C(=S)SSC(N(C)C)=S)(C)C,0.737987326333431
COP(=O)(NC(=O)(C))SC,1.54406804435028
C1=CC=C(C=C1)NC(=O)NC2=CN=NS2,1.47712125471966
CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C,-0.301029995663981
CC(=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC)SC,1
CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,0.176091259055681
NC(CCCC1)C1,1.76715586608218
CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1,1.51188336097887
ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,-0.301029995663981
CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,2.30102999566398
OC(=O)CNCP(O)(O)=O,3
C1CNC(=S)N1,-0.638272163982407
O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1,0.795880017344075
C1=CC=C2C(=C1)NC(=S)S2,2.8750612633917
CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,1
c(c(c(c(c1Cl)Cl)Cl)Cl)(c1Cl)Cl,-0.537602002101044
COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl,2.09691001300806
C1=CC(=CC=C1Cl)Cl,2.47712125471966
CC(C)OC(=O)NC1=CC(=CC=C1)Cl,2.69897000433602
COP(=O)(OC)OC=C(Cl)Cl,0.332438459915605
CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,-0.376750709602100
CNC(=O)N(C)c1nnc(s1)C(C)(C)C,1.60205999132796
CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,2.39794000867204
CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl,0.954242509439325
CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,1.09691001300806
C(#N)c(c(c(c(c1C(#N))Cl)Cl)Cl)c1Cl,0.602059991327962
O=C(OCC)C(O)(c(ccc(c1)Cl)c1)c(ccc(c2)Cl)c2,1.26481782300954
O=C(N(C)C)Nc(ccc(c1)Cl)c1,2.09691001300806
O=C(N(SC(Cl)(Cl)Cl)C(=O)C1CC=CC2)C12,2
CCc1cccc(C)c1N(C(C)COC)C(=O)CCl,2.17609125905568
C1=CC(=C(C=C1Cl)Cl)OCC(=O)O,0.698970004336019
CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N,0.0969100130080564
C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,0.662757831681574
COP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl,1.69897000433602
C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl,-2
CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C,1.39794000867204
CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21,2
ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,-0.602059991327962
CC(=CC(=O)NC)OP(=O)(OC)OC,-0.346787486224656
CC(C)C1(C)N=C(NC1(=O))c3nc2ccccc2cc3C(=O)(O),1.30102999566398
CC(C)Nc1nc(Cl)nc(NC(C)C)n1,1.69897000433602
CC(C(=O)O)(Cl)Cl,1.69897000433602
CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,0.8750612633917
O=C(NC)CSP(OC)(OC)=S,0.698970004336019
C12C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl,-2
COC(=O)C1=CC=CC=C1C(=O)OC,3.30102999566398
CCOP(=S)(OCC)SCSC(C)(C)C,-1.30102999566398
CCC(C)SP(=O)(OCC)SC(C)CC,-0.602059991327962
CCOP(=S)(OCC)SCSC(C)(C)C,0.301029995663981
C1C(C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)Cl)CCl,0.698970004336019
O=C(O)C(C(C(=O)O)C(O1)CC2)C12,2.06069784035361
O=C(Oc(c(OC(C1)(C)C)c1cc2)c2)NC,0.698970004336019
Oc(c(c(c(c1)Cl)Cl)Cc(c(c(cc2Cl)Cl)Cl)c2O)c1Cl,0.698970004336019
CC1(CON(C1=O)CC2=CC=CC=C2Cl)C,1.33243845991561
CCC(C)N1C(=O)C(=C(NC1=O)C)Br,1.79588001734408
CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC,0.176091259055681
CNC(=O)OC1=CC=CC(=C1)N=CN(C)C,1.09691001300806
CC1=NN(C(=O)N1C(F)F)C2=CC(=C(C=C2Cl)Cl)NS(=O)(=O)C,1.82607480270083
CCOP(=S)(CC)SC1=CC=CC=C1,0.698970004336019
CCOP(=S)(OCC)SC(CCl)N1C(=O)C2=CC=CC=C2C1=O,0.397940008672038
N1CC(C)(C)CNC1=NN=C(C=Cc2ccc(C(F)(F)F)cc2)C=Cc3ccc(C(F)(F)F)cc3,0.698970004336019
CC1=C(C(=C(C(=C1F)F)COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)F)F,0.662757831681574
CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C,1.00860017176192
S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,-0.0969100130080564
CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl,1.09691001300806
S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),0.352182518111362
CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F,1.90254677931399
O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12,1.60205999132796
CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,1.13987908640124
O=C(ON=CC(SC)(C)C)NC,-1
ClC(Cl)(Cl)CC1(OC1)c2cc(Cl)cc(Cl)c2,1.47712125471966
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,1.38021124171161
CC(C)(C)C(=NOC(=O)NC)CSC,0.778151250383644
CON=C(CC1=CN=CC=C1)C2=C(C=C(C=C2)Cl)Cl,1.65321251377534
CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C,2.39794000867204
C1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl,1
CCCOC(=O)C1=CN=C(C=C1)C(=O)OCCC,2.39794000867204
CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C,1.91907809237607
C1=C(C(=NC(=C1Cl)Cl)OCC(=O)O)Cl,1.55630250076729
CCOCN1C(=C(C(=C1C(F)(F)F)Br)C#N)C2=CC=C(C=C2)Cl,1.13353890837022
CC(C)CC1=C(C(=NC(=C1C(=O)SC)C(F)(F)F)C(F)F)C(=O)SC,0.559906625036112
CC12CC1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C,1.17609125905568
CC1=CC(=C(C=C1)C(=O)OC)C2=NC(C(=O)N2)(C)C(C)C,1.69897000433602
COP(=S)(OC)OC1=NC(=C(C=C1Cl)Cl)Cl,0.477121254719662
CC(C)CC1=C(C(=NC(=C1C(=O)OC)C(F)F)C(F)(F)F)C2=NCCS2,1.64542226934909
CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl,1.07918124604762
CC(C)=CC3C(C(=O)OCc2coc(Cc1ccccc1)c2)C3(C)C,2.09691001300806
CCCSP(=S)(OCC)OC1=CC=C(C=C1)SC,1.06069784035361
CC1=CC(=C(C(=C1)OC(=O)NC)C)C,1.77232170672292
CC1=CC=CC=C1COC2CC3(CCC2(O3)C)C(C)C,2.17609125905568
CC1=C2C(=CC=C1)SC3=NN=CN23,1.49136169383427
CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl,2
CCCN(CCC)C(=O)SCC,0.954242509439325
CC(C)OC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC,1.66275783168157
COP(=S)(OC)Oc1ccc(SC)c(C)c1,0.574031267727719
COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC,1.66558099101795
CCSC(=O)N(CC(C)C)CC(C)C,2
CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)C1=CC=CC=C1,1.17609125905568
CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C,2.17609125905568
CC1=CC(=CC(=C1C)C)OC(=O)NC,1
CCOP(=S)(OCC)SCSC1=CC=C(C=C1)Cl,0
C1CN(CCN1C(C(Cl)(Cl)Cl)NC=O)C(C(Cl)(Cl)Cl)NC=O,2
C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,0.301029995663981
C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-],2.09691001300806
CCCC(=NOCC)C1C(=O)CC(CC1=O)CC(C)SCC,1.21906033244886
ClC2(Cl)C4(Cl)C1(Cl)C5(Cl)C(Cl)(Cl)C3(Cl)C1(Cl)C2(Cl)C3(Cl)C45Cl,-0.154901959985743
CCN(C1CCCCC1)C(=O)SCC,0.477121254719662
CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl,2.34399906905716
C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F,2.69897000433602
CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C,1.97772360528885
C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br,0.811575005870593
C1=NNC(=N1)N,0.397940008672038
C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F,1.41497334797082
C1=CC(=CC=C1OS(=O)(=O)C2=CC=C(C=C2)Cl)Cl,0.397940008672038
FC(F)(F)C(=CC(N(=O)=O)=C1N(C(C)C)C(C)C)C=C1N(=O)=O,3
CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,1.8750612633917
C1=CC(=C(C(=C1)Cl)C#N)Cl,0.397940008672038
C1C(O1)COC2=CC=CC=C2C3=CC=CC=C3,2.69897000433602
CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC,2.57403126772772
O=N(=O)C(C(=C1N(=O)=O)N(C(C)C)C(C)C)=CC(=C1)S(=O)(=O)N,1.56655533088306
C1=CC(=C(C2=NC=C(C=C21)Cl)C(=O)O)Cl,2.87909587950007
CC(C)NC(=O)N1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl,1.66275783168157
CCCN(CCCl)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],2.30621050816776
C1=CC=C(C=C1)C2=CC=CC=C2O,3
O=C(N(C)C)Nc(cccc1C(F)(F)F)c1,1.17609125905568
C1=CC(=NC(=C1)Cl)C(Cl)(Cl)Cl,0
Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2,0.8750612633917
CC1=CC(=C(C=C1NC(=O)C)NS(=O)(=O)C(F)(F)F)C,1.44090908206522
C(=C(I)I)(I)I,1.69897000433602
C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F,-1.22184874961636
O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1,0.795880017344075
CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,1.38916608436453
CC1=CC2=C(C=C1)N=C3C(=N2)SC(=O)S3,0.8750612633917
CC(C)N(C(=O)CCl)c1ccccc1,1.36172783601759
CC(C)C1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C,2.69897000433602
CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C,1.28891960566173
CN1CN(C(=S)SC1)C,1.47712125471966
ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,1.8750612633917
ClC2C1OC1C3C2C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl,-0.698970004336019
CCOC(=O)CN1C2=C(C=CC=C2Cl)SC1=O,1.09691001300806
CCCN(CCC)C1=C(C=C(C(=C1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-],1.46834733041216
C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N,1.60205999132796
CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O,1.20139712432045
CC1=C(C=CC=C1COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)C3=CC=CC=C3,0.698970004336019
C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,1.60205999132796
C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],2.17609125905568
CC1=C(C=C(C=C1C(=O)N)[N+](=O)[O-])[N+](=O)[O-],0.795880017344075
CC(C)OC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C(F)(F)F,2.69897000433602
OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,0.397940008672038
O=P(O)(O)CCCl,2.64933485871214
CN(C(=O)NC1=CC=C(C=C1)Br)OC,1.09691001300806
CC1=CC(=CC=C1)NC(=O)OC2=CC=CC(=C2)NC(=O)OC,1.39794000867204
CC(C)(C)C1=NN=C(S1)N2C(CN(C2=O)C)O,1.69897000433602
S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1,0.230448921378274
COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c2nc(OC)nc(C)n2,1.09691001300806
C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl,0.0606978403536116
CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-],-0.337242168318426
COc1c(Cl)ccc(Cl)c1C(=O)(O),2.06069784035361
CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C,0.397940008672038
C1=CC=C(C(=C1)C(C2=CC=C(C=C2)F)(C3=CN=CN=C3)O)Cl,0.397940008672038
c1ccc2nc(NC(=O)OC)n(C(=O)NCCCC)c2c1,2.06069784035361
CCOC(=O)COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],1.39794000867204
CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)C3=CC=CC=C3)O,1.39794000867204
CCNC(=O)NC(=O)C(=NOC)C#N,1.48144262850231
CCOC1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],1.60205999132796
CC1=NC=C(N1CCO)[N+](=O)[O-],2.17609125905568
O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,2.69897000433602
CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2,2
CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O,0.672097857935718
CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O,1.69897000433602
C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,-0.42021640338319
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N,1
CC1=NN(C(=C1C=NOCC2=CC=C(C=C2)C(=O)OC(C)(C)C)OC3=CC=CC=C3)C,0.488550716500444
CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C2=C(ON=C2)C3CC3,1.30102999566398
CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C,1.09691001300806
CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,0.176091259055681
C1=CC(=CC=C1C(CN)O)O,2.39794000867204
CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O,1.69897000433602
c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2,1.27300127206374
CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-],1.69897000433602
C1=CC(=CC=C1S(=O)(=O)C2=CC(=C(C=C2Cl)Cl)Cl)Cl,2.36172783601759
CCCCC1=C(NC(=NC1=O)NCC)C,1.39794000867204
n(c(nc(n1)NCC)NCC)c1Cl,0.724275869600789
FC(F)(F)C(C=C1N(=O)=O)=CC(N(=O)=O)=C1N(CC)CC(C)=C,1.09691001300806
C1CCC(C1)N(CC2=CC=C(C=C2)Cl)C(=O)NC3=CC=CC=C3,1.39794000867204
CS(=O)(=O)NC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],1.69897000433602
CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC3=C(O2)C=C(C=C3)Cl,0.954242509439325
CCC1=C(C(=CC=C1)CC)N(CNC(=O)C)C(=O)CCl,1.79588001734408
NC(=N)NCCCCCCCCCCCC(OC(=O)C),1.46239799789896
C1=CC(=CC(=C1)Cl)NC(=O)OCC#CCCl,2.65321251377534
CC(C)C(C(=O)OC(C(#N))c2cccc(Oc1ccccc1)c2)c3ccc(Cl)cc3,1.39794000867204
CC(C)C1=C(C=CC(=C1)C(C)(C)C2=CC(=C(C=C2)O)C(C)C)O,1.39794000867204
CCN(CC1=C(C=CC=C1Cl)F)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],1.69897000433602
CCCCCCCCSC(=O)OC1=CC(=NN=C1C2=CC=CC=C2)Cl,1.82930377283102
CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C,1.13987908640124
CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC,2.39794000867204
CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2,1.66275783168157
CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3,0.778151250383644
Clc1ccccc1c2nnc(c3ccccc3Cl)nn2,1.30102999566398
CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2,1
CCC1=C(C(=CC=C1)CC)N(CC(=O)OCC)C(=O)CCl,1.69897000433602
c1(O2)c(CC2(C)C)cccc1OC(=O)N(C)SN(CCCC)CCCC,1.39794000867204
CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F,0.477121254719662
COC1=CC(=C(C=C1Cl)OC)Cl,2.09691001300806
CCOP(=S)(OCC)OC1=NN(C(=N1)Cl)C(C)C,1.09691001300806
n(c(nc(n1)NC(C)C)NCC)c1Cl,1.39794000867204
CC(C)(C)C(C(=CC1=CC=C(C=C1)Cl)N2C=NC=N2)O,1.59560643486560
CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O),1.69897000433602
c1cc(OC(F)(F)F)ccc1C(O)(C(C)C)c2cncnc2,1.08278537031645
COP(=O)(C(C(Cl)(Cl)Cl)O)OC,1.30102999566398
C1=CC(=C(C=C1C(F)(F)F)Cl)OC2=CC(=C(C=C2)[N+](=O)[O-])C(=O)O,2.09691001300806
CCCN(CC1CC1)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],0.698970004336019
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-],1.69897000433602
CCSC(=O)N1CCCCCC1,1.17055505852121
CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C,1.68124123737559
ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O),1.17609125905568
COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC(F)F)OC(F)F,2.14612803567824
CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O,1.39794000867204
CC1=C(C=CC(=C1)Cl)OCC(=O)O,0.602059991327962
COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC,1.79413935576777
C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl,0.361727836017593
[O-]Br(=O)=O,0.785329835010767
OP(=O)OCC,2.60205999132796
COP(N)(=O)SC,-1
CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,0.176091259055681
CCOP(=S)(OCC)SCCSCC,-1.39794000867204
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,0.301029995663981
O=C(OCC(CCCC)CC)CCCCC(=O)OCC(CCCC)CC,3.17609125905568
CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C,1
[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,0.301029995663981
O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12,1.54406804435028
S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,0.0969100130080564
C(#N)Cl,1.84509804001426
C(#N)Br,2.08635983067475
C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl,-0.602059991327962
c(cccc1)(c1)C(C)C,2.51982799377572
CCCN(CCC)C(=O)SCC,1.39794000867204
NC(CCCC1)C1,1.77815125038364
ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,0.778151250383644
CC(C)OC(=O)NC1=CC(=CC=C1)Cl,3
COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,1
COC(=O)C1=CC=C(C=C1)C(=O)OC,2.09691001300806
N(C(=S)NC1)C1,-0.602059991327962
O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1,0.397940008672038
c(cccc1)(c1)C=C,2.45484486000851
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(OC)nc(C)n2,2.39794000867204
C1=CC(=CC=C1N)Cl,1.09691001300806
FC(F)(F)C(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cc(Oc3ccccc3)ccc2,1.09691001300806
C(Cl)(Br)Br,1.45484486000851
C=C(Cl)Cl,1.14612803567824
C(C=CCl)Cl,0.707570176097936
COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,1.69897000433602
Oc(ccc(c1)C(c(ccc(O)c2)c2)(C)C)c1,1.69897000433602
O=C(OCc(cccc1)c1)c(c(ccc2)C(=O)OCCCC)c2,2.67209785793572
O=C(NCCCC1)C1,2.09691001300806
c(cccc1)(c1)Cl,2.07918124604762
C(Cl)(Cl)Cl,1.77815125038364
ClCCl,1.72082058177034
C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,-0.903089986991944
OCCO,3
O=C(C=C(CC1(C)C)C)C1,2.25285303097989
C(F)(Cl)(Cl)Cl,2.54282542695918
CCc1cccc(CC)c1N(COC)C(=O)CCl,1.14612803567824
c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2,0.698970004336019
n1c(Cl)cc(OC)nc1NC(=O)NS(=O)(=O)c2ccccc2C(=O)OCC,2.09691001300806
O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,0.89209460269048
c(cccc1)(c1)CC,2.46389298898591
O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,1.60205999132796
Clc1cc(C(F)(F)F)cnc1Oc2ccc(OC(C)C(=O)OC)cc2,0
C#N,1.49136169383427
ClC(C(OC(C=C2C(=O)OC(C)C(=O)OCC)=CC=C2N(=O)=O)=C1)=CC=C1C(F)(F)F,1.69897000433602
c1c(C(F)(F)F)cccc1N2C(=O)C(Cl)=C(NC)C=N2,1.70969386972779
O=N(=O)C(C(=C1N(=O)=O)N(C(C)C)C(C)C)=CC(=C1)S(=O)(=O)N,1.65321251377534
CN(=CC=C1C(C=C2)=CC=N2C)C=C1,0.574031267727719
C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],1.12417805547468
C(=C)Cl,0.113943352306837
C1CCC(=O)CC1,2.95904139232109
CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C,1.39794000867204
C1=CC(=O)NNC1(=O),2.69897000433602
CCSC(=O)N1CCCCCC1,0.301029995663981
C(C(Cl)(Cl)Cl)(O)O,2.13033376849501
ClC2C1OC1C3C2C4(Cl)C(=C(Cl)C3(Cl)C4(Cl)Cl)Cl,-1.60205999132796
Clc1cc(C(F)(F)F)ccc1Oc2cc(OCC)c(N(=O)(=O))cc2,1
c1cc(Cl)ccc1C(C(#N))(CCCC)Cn2ncnc2,0.992995098431341
CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-],0.301029995663981
CC(C)OC(=O)C(C1=CC=C(C=C1)Br)(C2=CC=C(C=C2)Br)O,1.41497334797082
C[N+](C)(C)CCCl,2.11394335230684
CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl,1.93449845124357
CC1=NC(=NC(=C1)C2CC2)NC3=CC=CC=C3,1.55144999797288
N(c(cccc1)c1)c(cccc2)c2,1.39794000867204
CC1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4,1.22530928172586
CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl,2.46538285144842
C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N,2.04139268515822
C(F)(F)(F)c1ccccc1C(=O)Nc2cccc(OC(C)C)c2,1.93951925261862
C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N,1.27875360095283
C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl,1.23044892137827
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,0.556302500767287
CC1=CC=CC=C1OCC2=CC=CC=C2C(=NOC)C(=O)OC,2.56820172406699
CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C,2.61384182187607
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,1.55630250076729
CC1=CC=C(C=C1)N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C,1.25527250510331
CC(C)(C)C1=C(C=CC(=C1)O)O,2.35218251811136
CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F,1.77815125038364
COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC,0.954242509439325
CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2,0.939519252618618
C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl,1.23804610312880
CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)NOCC,1.44715803134222
C1CC1NC2=NC(=C(C(=N2)N)C#N)N,1.34242268082221
C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3,-0.244125144327509
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N,0.778151250383644
CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C,1.07918124604762
C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N,1.47712125471966
CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C,0.230448921378274
C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F,0.301029995663981
c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2,1.17609125905568
CN(=CC=C1C(C=C2)=CC=N2C)C=C1,0.406540180433955
CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,2
Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2,1.98227123303957
C(=CC=C1)(C2=C1)NC(=N2)C(=CS3)N=C3,1.47712125471966
CCOC1=CC=C(C=C1)C(C)(C)COCC2=CC(=CC=C2)OC3=CC=CC=C3,1.41497334797082
CC(C)(C)c2ccc(OC1CCCCC1OS(=O)OCC#C)cc2,1.27875360095283
CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3,2.14612803567824
CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl,2.05690485133647
CC(C)(C)C(C(N1C=NC=N1)OC2=CC=C(C=C2)Cl)O,2.02118929906994
c1ccccc1c2c(C)c(COC(=O)C3C(C)(C)C3C=C(Cl)C(F)(F)F)ccc2,0.903089986991944
CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,0.778151250383644
CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C,1.07918124604762
ClC(Cl)=CC1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2,1.69897000433602
ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,-0.602059991327962
ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,-1
C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl,-0.602059991327962
C1(C(C(C(C(C1Cl)Cl)Cl)Cl)Cl)Cl,0.672097857935718
CCC(=O)Nc1ccc(Cl)c(Cl)c1,1.88081359228079
C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-],2.14612803567824
C1C2C(COS(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,0.462397997898956
O=C(N(SC(Cl)(Cl)Cl)C(=O)c1cccc2)c12,1.69897000433602
CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl,-1
CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl,0.991226075692495
Clc1cc(Cl)cc(Cl)c1OCCN(CCC)C(=O)n2cncc2,0.707570176097936
COP(=O)(NC(=O)(C))SC,0.397940008672038
CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl,0.176091259055681
CCOP(=S)(OCC)SCCSCC,-0.657577319177794
O=P(O)(O)CCCl,1.07918124604762
CCCSP(=O)(OCC)SCCC,0.431363764158987
CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,0.230448921378274
COP(=S)(OC)Oc1ccc(SC)c(C)c1,-0.142667503568732
OC(=O)C(N)CCP(C)(=O)O,0.544068044350276
OC(=O)CNCP(O)(O)=O,2.47712125471966
CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,2.55630250076729
COP(N)(=O)SC,-0.537602002101044
CC(=CC(=O)OC)OP(=O)(OC)OC,-0.455931955649724
CCOP(=S)(OCC)SCSCC,-0.795880017344075
CCOP(=S)(OCC)SCSC(C)(C)C,-1.22184874961636
S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O),0.41161970596323
CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,0
CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,0.763427993562937
CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC,-0.346787486224656
S=P(OC)(OC)SCN1C(=O)SC(OC)=N1,0.204119982655925
CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O,0.301029995663981
COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O),0.954242509439325
CCOC(=O)C1=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=C1C,0.602059991327962
CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2,0.113943352306837
O=C(Oc(c(c(ccc1)cc2)c1)c2)NC,1.77815125038364
CC1=CC(=CC(=C1SC)C)OC(=O)NC,0.968482948553935
CNC(=O)ON=C(C)SC,1.30102999566398
CCCOC(=O)NCCCN(C)C,2.83250891270624
COC(=O)NC1=NC2=CC=CC=C2N1,1.8750612633917
CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C,1.08990511143940
CNC(=O)CCSCCSP(=O)(OC)OC,-0.267606240177031
N(C(=S)SSC(N(C)C)=S)(C)C,1.07918124604762
C1=NNC(=N1)N,0.698970004336019
CCCCCCCCc1cc(N(=O)(=O))c(OC(=O)C=CC)c(c1)N(=O)(=O),1.80617997398389
C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3,-0.522878745280338
O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2,0.845098040014257
N(C(=S)NC1)C1,0.0969100130080564
C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F,1.39794000867204
CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC,1.30102999566398
C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,2.06069784035361
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,3.7160033436348
CC1=CC(=C(C=C1NC(=O)C2=CC(=CC(=C2O)I)I)Cl)C(C#N)C3=CC=C(C=C3)Cl,1
CN1CC2CC1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F,1.69897000433602
C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,1.17609125905568
CC1=NC=C(N1C)[N+](=O)[O-],1.17609125905568
CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F,1.41497334797082
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,0
COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)NC(=NC(=O)OC)NC(=O)OC,1.60205999132796
CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O,2.60205999132796
COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)C3=CC=CC=C3,0.301029995663981
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,2.17609125905568
C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,1.47712125471966
CC(C)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)O,0.845098040014257
C1=CC(=CC=C1C(C#N)C2=C(C=CC(=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,1.36172783601759
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,0.397940008672038
COP(=S)(OC)Oc1ccc(SC)c(C)c1,-0.346787486224656
C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,0.903089986991944
C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl,0.602059991327962
CC(N(C)C)CN(C(=CC=C3)C1=C3)C(=CC=C2)C(=C2)S1,1.22010808804006
C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],2.38021124171161
c(cccc1)(c1)C=C,2.60205999132796