path: root/original/LOAEL_mg.csv

SMILES,LOAEL_mg_kg_bw_day
'COc1cc(c(C)cc1N=Nc2c(O)ccc3cc(ccc23)S(OH)(=O)=O)S(OH)(=O)=O',3739
'O1C(=O)C(O)=C(O)C1C(O)CO',3051
'C1(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)OC)C(C)(C)CCC1',500
'c(cccc1)(c1)C(C)C',462
'O=C(OCCCC)c(c(ccc1)C(=O)OCCCC)c1',600
'O=C(OCC)c(c(ccc1)C(=O)OCC)c1',4435
'O=C(OC(OC(OC1C)C)C1)C',125
'Oc(c(ccc1)C)c1C',6
'Oc(ccc(c1C)C)c1',14
'O=C(OCC)C=C',248
'c(cccc1)(c1)CC',408
'OCCO',250
'c(ccc1C(=O)OCC(=O)OCC)cc1C(=O)OCC',2500
'O=C',82
'O=C(O)C=CC(=O)O',1081
'OCC(O)CO',6883
'O=C(OC)c(ccc(O)c1)c1',1500
'O=C(OCCC)c(ccc(O)c1)c1',1500
'CC(CCC(=O)(O))C3CCC4C2CCC1CC(O)CCC1(C)C2CCC34C',500
'OC(C(CCC1C)C(C)C)C1',593
'O=C(O)C(=C)C',248
'O=C(OC)c(c(O)ccc1)c1',360
'Oc(cccc1)c1',344
'O=C(OCCC)c(cc(O)c(O)c1O)c1',864
'OCC(O)C1C(O)=C(O)C(=O)O1',1554
'c(cccc1)(c1)C=C',21
'O=Cc(occ1)c1',60
'NCCNc1cccc2ccccc12',79
'CN(C)(C)CCCl',275
'O=C(Nc(ccc(c1)C(=O)CCl)c1)C',1580
'c(ccc(c1)Cl)(c1)C(c(ccc(c2)Cl)c2)C(Cl)(Cl)Cl',32
'CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)(O)',8.7
'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',2100
'O=N(=O)C(C=C1)=CC(OCCO)=C1NCCO',229
'Cc1cccc(CC)c1N(C(=O)CCl)COCC',50
'Clc(cc(c1)C(F)(F)F)c(c1)Oc(ccc2N(=O)(=O))cc2C(=O)OH',180
'CCc1cccc(CC)c1N(COC)C(=O)CCl',15
'O=C(Nc(ccc(OCC)c1N)c1)C',1185
'Oc(ccc(N)c1)c1',686
'CC(N)CC(=CC=C1)C=C1',5
'O(c(ccc(c1)C=CC)c1)C',344
'COc1ccc(N)cc1',474
'O=C(O)c(c(N)ccc1)c1',2751
'Clc2cccc(c2)c1ccccc1',4
'O=C(NC(C(=O)OC)Cc(cccc1)c1)C(N)CC(=O)O',147
'n1c2ccc(Cl)cc2ncc1Oc3ccc(OC(C)C(=O)OCC)cc3',3.7
'COC(=O)NS(=O)(=O)c1ccc(N)cc1',180
'S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O)',0.36
'CNC(=O)Oc1ccccc1OC(C)C',50
'CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2',25
'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',720
'c(c(cccc1)c1)(cccc2)c2',250
'BrC(Cl)Cl',130
'ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2(=O)',12
'O=C(Oc(c(c(ccc1)cc2)c1)c2)NC',15.6
'CC1=C(SCCO1)C(=O)Nc2ccccc2',30
'ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl',0.27
'O=C(O)CCl',30
'ClC(=CC=C1N)C=C1',6
'CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2',9
'n1c(OC)nc(C)nc1NC(=O)NS(=O)(=O)c2ccccc2Cl',25
'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',736
'S=P(OCC)(OCC)Oc1ccc2C(C)=C(Cl)C(=O)Oc2c1',0.8
'CNP(=O)(OC)Oc1ccc(cc1Cl)C(C)(C)C',4
'n1c(N)nc(N)nc1NC2CC2',15
'COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl',500
'O=C(O)C(Cl)(Cl)C',28.17
'Nc1cc(N)c(O)cc1',25
'FC(F)(Cl)Cl',150
'ClCCl',50
'O=P(OC)(OC)OC=C(Cl)Cl',2.3
'OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl',20
'ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl',0.05
'CN(=C1C(C=C2)=CC=C2)N(C)C(=C1)C(C=C3)=CC=C3',125
'O=C(NC(=O)c(c(F)ccc1)c1F)Nc(ccc(c2)Cl)c2',8
'CC1=C(C)S(=O)(=O)CCS1(=O)=O',10
'O=C(NC)CSP(OC)(OC)=S',0.25
'COc1ccc(N)c(OC)c1',276
'COP(=O)OC',100
'CC(=C(N(=O)=O)C=C1N(=O)=O)C=C1',34
'CN(C)C(=O)C(c1ccccc1)c2ccccc2',30
'N(c(cccc1)c1)c(cccc2)c2',31
'C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3',0.58
'CCOP(=S)(OCC)SCCSCC',0.1
'NC(=S)NNC(N)=S',947
'O=C(N(C)C)Nc(ccc(c1Cl)Cl)c1',6
'O=P(O)(O)CCCl',150
'O=C(OCC)C(O1)C1(c(cccc2)c2)C',175
'COC(=O)NC(=NC1=C2)NC1=CC(=C2)SC(C=C3)=CC=C3',15
'CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1',25
'c1cc(C(F)(F)F)cc(Cl)c1NC(C(C)C)C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2',2.5
'S=P(OCC)(Sc1ccccc1)CC',1.58
'n1c(C)nc(OC)nc1NC(=O)NS(=O)(=O)c2ccsc2C(=O)OC',25
'C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl',5
'O=N(=O)N(CN1N(=O)=O)CN(C1)N(=O)=O',1.5
'O=C(N=C(N(C1(=O))C)N(C)C)N1C(CCCC2)C2',50
'n(c(c(ccc1)cc2)c1O)c2',143
'c1cc(Cl)cc(Cl)c1C(OCC=C)Cn2cncc2',40
'COc1cccc(OC)c1C(=O)Nc2onc(C(C)(CC)CC)c2',50.7
'n1c(OC)cc(OC)nc1NC(=O)NS(=O)(=O)Cc2ccccc2C(=O)OC',309
'CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC',50
'CN(C)(CCC1)CC1',150
'O=P(SCCCC)(SCCCC)SCCCC',1.25
'COCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C',62.5
'S=P(OC)(OC)SCN1C(=O)SC(OC)=N1',2
'CNC(=O)ON=C(C)SC',10
'COP(=S)(OC)Oc1ccc(cc1)N(=O)(=O)',0.25
'O=C1N(N)C(SC)=NN=C1C(C)(C)C',15
'COP(=O)(OC)OC(Br)C(Cl)(Cl)Br',2
'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',72
'O=N(=O)c(ccc(c1N)C)c1',8
'O=N(=O)c(c(N)ccc1N)c1',87
'O=C(O)C(=C(N)C=C1N(=O)=O)C=C1',1185
'O=N(=O)c(c(c(ccc1)cc2)c1)c2',165
'c12c(N=Nc3ccccc3)c(O)ccc1cc(S(=O)(=O)O)cc2',180
'CC(C)Oc1cc(c(Cl)cc1Cl)N2N=C(OC2(=O))C(C)(C)C',5
'CNC(=O)ON=C(SC)C(=O)N(C)C',5
'CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O',3.5
'Oc(c(c(c(c1Cl)Cl)Cl)Cl)c1Cl',10
'NC(=N)NC(=N)NCCc1ccccc1',73
'COP(=S)(OC)SCN2C(=O)c1ccccc1C2(=O)',20
'CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC',12.3
'ClC3C6(Cl)C4C2C1OC1C5C2C3(Cl)C(Cl)(C45)C6(Cl)Cl',0.7
'O=C(OC(=O)c1cccc2)c12',1185
'Nc1c(Cl)c(Cl)nc(C(=O)(O))c1Cl',60
'CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1',2.5
'Nc3ccc2cc1ccc(N)cc1nc2c3',47
'CCC(=O)Nc1ccc(Cl)c(Cl)c1',20
'Clc1cc(Cl)ccc1C2(Cn3ncnc3)OC(CCC)CO2',25
'O=C(N)c(nccn1)c1',789
'Oc1cc(O)c2C(=O)C(O)=C(c3cc(O)c(O)cc3)Oc2c1',2034
'CCC(O)(C)C#C',46
'CC(C(NCC)=C1)=CC(C1=O2)=C(C(C2=C3)=CC(C)=C3NCC)C(=CC=C4)C(=C4)C(=O)OCC',12
'O=C(NS(=O)(=O)c1cccc2)c12',3602
'c1cc(Cl)ccc1C2SC(=O)N(C(=O)NC3CCCCC3)C2C',160
'n(c(nc(n1)NCC)NCC)c1Cl',5
'HOS(=O)(=O)NC1CCCCC1',3602
'O=C(OCC(C1OCC(C1O)O)O)CCCCCCCCCCC',6883
'O(CC1O)C(C1O)C(O)COC(=O)CCCCCCCCCCCCCCCCC',7203
'O=S(=O)(Nc(nc(cc1C)C)n1)c(ccc(N)c2)c2',33
'CCNc1nc(NC(C)(C)C)nc(SC)n1',15
'Oc(c(cc(c1)C(C)(C)C)Cl)c1',216
'C(C(Cl)Cl)(Cl)Cl',108
'COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl',100
'CCN(CC)C(=O)SCc1ccc(Cl)cc1',5
'COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC',32
'N(C(=S)SSC(N(C)C)=S)(C)C',15
'c12OC(CCCC(C)CCCC(C)CCCC(C)C)(C)CCc1c(C)c(OC(=O)C)c(C)c2C',2000
'Cc1cc(N)ccc1NOS(O)(=O)=O',184
'C(Br)(C(Br)(Br)Br)C1C(C)(C)C1C(=O)OC(C(#N))c2cccc(Oc3ccccc3)c2',3
'O=C(O)COc(c(cc(c1Cl)Cl)Cl)c1',10
'FC(F)(F)C(=CC(N(=O)=O)=C1N(C(C)C)C(C)C)C=C1N(=O)=O',40
'Cc1cc(C)c(N)cc1C',63
'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',500
'c1c(Cl)cc(Cl)cc1N2C(=O)C(C)(C=C)OC2(=O)',72.9
'O=C(OC(CCCC(O)CCCCCc1cc(O)cc2O)C)c12',0.2
'COC(=O)C1(C2=CC=CC=C2C3=C1C=C(C=C3)Cl)O',150
'CC(C(=O)O)OC1=CC(=CC=C1)Cl',100
'P12P3P1P23',1472
'C(CO)O',400
'CCCCOCC(C)OCC(C)O',128
'C(CO)O',2000
'C(CO)O',920
'[O-][As](=O)([O-])[O-]',6.25
'[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F',2.3
'N(C(=S)SSC(N(C)C)=S)(C)C',11.5
'COP(=O)(N)SC',0.9
'N(C(=S)SSC(N(C)C)=S)(C)C',5.47
'COP(=O)(NC(=O)(C))SC',35
'C1=CC=C(C=C1)NC(=O)NC2=CN=NS2',30
'CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C',0.5
'CC(=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC)SC',10
'CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C',1.5
'NC(CCCC1)C1',58.5
'CN1C=C(c2ccccc2)C(=O)C(c3cc(C(F)(F)F)ccc3)=C1',32.5
'ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl',0.5
'CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC',200
'OC(=O)CNCP(O)(O)=O',1000
'C1CNC(=S)N1',0.23
'O=C(N(OC)C)Nc(ccc(c1Cl)Cl)c1',6.25
'C1=CC=C2C(=C1)NC(=S)S2',750
'CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl',10
'c(c(c(c(c1Cl)Cl)Cl)Cl)(c1Cl)Cl',0.29
'COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl',125
'C1=CC(=CC=C1Cl)Cl',300
'CC(C)OC(=O)NC1=CC(=CC=C1)Cl',500
'COP(=O)(OC)OC=C(Cl)Cl',2.15
'CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O',0.42
'CNC(=O)N(C)c1nnc(s1)C(C)(C)C',40
'CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2',250
'CC(C(=O)O)OC1=C(C=C(C=C1)Cl)Cl',9
'CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C',12.5
'C(#N)c(c(c(c(c1C(#N))Cl)Cl)Cl)c1Cl',4
'O=C(OCC)C(O)(c(ccc(c1)Cl)c1)c(ccc(c2)Cl)c2',18.4
'O=C(N(C)C)Nc(ccc(c1)Cl)c1',125
'O=C(N(SC(Cl)(Cl)Cl)C(=O)C1CC=CC2)C12',100
'CCc1cccc(C)c1N(C(C)COC)C(=O)CCl',150
'C1=CC(=C(C=C1Cl)Cl)OCC(=O)O',5
'CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N',1.25
'C(C(C(C(C1Cl)Cl)Cl)Cl)(C1Cl)Cl',4.6
'COP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl',50
'C1C2C=CC1C3C2C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl',0.01
'CC1(C(C1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C',25
'CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21',100
'ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl',0.25
'CC(=CC(=O)NC)OP(=O)(OC)OC',0.45
'CC(C)C1(C)N=C(NC1(=O))c3nc2ccccc2cc3C(=O)(O)',20
'CC(C)Nc1nc(Cl)nc(NC(C)C)n1',50
'CC(C(=O)O)(Cl)Cl',50
'CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C',7.5
'O=C(NC)CSP(OC)(OC)=S',5
'C12C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl',0.01
'COC(=O)C1=CC=CC=C1C(=O)OC',2000
'CCOP(=S)(OCC)SCSC(C)(C)C',0.05
'CCC(C)SP(=O)(OCC)SC(C)CC',0.25
'CCOP(=S)(OCC)SCSC(C)(C)C',2
'C1C(C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)Cl)CCl',5
'O=C(O)C(C(C(=O)O)C(O1)CC2)C12',115
'O=C(Oc(c(OC(C1)(C)C)c1cc2)c2)NC',5
'Oc(c(c(c(c1)Cl)Cl)Cc(c(c(cc2Cl)Cl)Cl)c2O)c1Cl',5
'CC1(CON(C1=O)CC2=CC=CC=C2Cl)C',21.5
'CCC(C)N1C(=O)C(=C(NC1=O)C)Br',62.5
'CC1=CC(=CC(=C1N(C)C)C)OC(=O)NC',1.5
'CNC(=O)OC1=CC=CC(=C1)N=CN(C)C',12.5
'CC1=NN(C(=O)N1C(F)F)C2=CC(=C(C=C2Cl)Cl)NS(=O)(=O)C',67
'CCOP(=S)(CC)SC1=CC=CC=C1',5
'CCOP(=S)(OCC)SC(CCl)N1C(=O)C2=CC=CC=C2C1=O',2.5
'N1CC(C)(C)CNC1=NN=C(C=Cc2ccc(C(F)(F)F)cc2)C=Cc3ccc(C(F)(F)F)cc3',5
'CC1=C(C(=C(C(=C1F)F)COC(=O)C2C(C2(C)C)C=C(C(F)(F)F)Cl)F)F',4.6
'CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C',10.2
'S=P(OC)(OC)SCN1C(=O)SC(OC)=N1',0.8
'CC(C)N(C(C)C)C(=O)SCC(Cl)=C(Cl)Cl',12.5
'S=P(OC)(OC)SCN1N=Nc2ccccc2C1(=O)',2.25
'CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F',79.9
'O=C(N(S(=O)(=O)Nc1cccc2)C(C)C)c12',40
'CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1',13.8
'O=C(ON=CC(SC)(C)C)NC',0.1
'ClC(Cl)(Cl)CC1(OC1)c2cc(Cl)cc(Cl)c2',30
'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',24
'CC(C)(C)C(=NOC(=O)NC)CSC',6
'CON=C(CC1=CN=CC=C1)C2=C(C=C(C=C2)Cl)Cl',45
'CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C',250
'C1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl',10
'CCCOC(=O)C1=CN=C(C=C1)C(=O)OCCC',250
'CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C',83
'C1=C(C(=NC(=C1Cl)Cl)OCC(=O)O)Cl',36
'CCOCN1C(=C(C(=C1C(F)(F)F)Br)C#N)C2=CC=C(C=C2)Cl',13.6
'CC(C)CC1=C(C(=NC(=C1C(=O)SC)C(F)(F)F)C(F)F)C(=O)SC',3.63
'CC12CC1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C',15
'CC1=CC(=C(C=C1)C(=O)OC)C2=NC(C(=O)N2)(C)C(C)C',50
'COP(=S)(OC)OC1=NC(=C(C=C1Cl)Cl)Cl',3
'CC(C)CC1=C(C(=NC(=C1C(=O)OC)C(F)F)C(F)(F)F)C2=NCCS2',44.2
'CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl',12
'CC(C)=CC3C(C(=O)OCc2coc(Cc1ccccc1)c2)C3(C)C',125
'CCCSP(=S)(OCC)OC1=CC=C(C=C1)SC',11.5
'CC1=CC(=C(C(=C1)OC(=O)NC)C)C',59.2
'CC1=CC=CC=C1COC2CC3(CCC2(O3)C)C(C)C',150
'CC1=C2C(=CC=C1)SC3=NN=CN23',31
'CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOCC=CCl',100
'CCCN(CCC)C(=O)SCC',9
'CC(C)OC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC',46
'COP(=S)(OC)Oc1ccc(SC)c(C)c1',3.75
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'C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl',17.3
'CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)NOCC',28
'C1CC1NC2=NC(=C(C(=N2)N)C#N)N',22
'C(C=C1)(=N(C=C1)CC2)C(N2=C3)=CC=C3',0.57
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'CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2',100
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