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
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