path: root/regression/swissMultigen_LOAEL.csv

"SMILES","LOAEL parental as dose (mg/kg bw per day)"
"O=P(OCC)(SC(C)CC)SC(C)CC",0.261999994516373
"CCSCSP(OCC)(OCC)=S",0.340000003576279
"O=P(OC)(OC)SCCSCC",0.349999994039536
"CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C.CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C(C)C)C)O",0.400000005960464
"[O-][N+]2=NC(N3C=CN=C3)=NC1=CC=C(Cl)C=C12",0.409999996423721
"O=P(OCC)(OCC)O/C(C1=CC=C(Cl)C=C1Cl)=C/Cl",0.500000000000000
"O=P(OC)(OC)O/C(C)=C/C(OC)=O",0.500000000000000
"CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]",0.500000000000000
"CS(C(C=C2Cl)=CC=C2C(C(C(CCC1)=O)C1=O)=O)(=O)=O",0.500000000000000
"CCS(CCSP(OC)(OC)=O)(=O)=O",0.550000011920929
"ClC1=CC=C2C(N=CC(OC3=CC=C(OC(C)C(OCCO/N=C(C)/C)=O)C=C3)=N2)=C1",0.600000023841858
"CS(C(C=C2Cl)=CC=C2C(C(C(CCC1)=O)C1=O)=O)(=O)=O",0.600000023841858
"O=P(OCC)(OC1=CC=C(SC)C(C)=C1)NC(C)C",0.639999985694885
"CC(SC)(C)/C=N/OC(NC)=O",0.800000011920929
"O=P(SC)(OC)N",0.899999976158142
"O=C(C(C(C)=N2)=CN1C2=CC(OP(OCC)(OCC)=S)=N1)OCC",0.899999976158142
"S=P(OC1=NC(Cl)=C(Cl)C=C1Cl)(OCC)OCC",1.000000000000000
"S=P(OC1=NC(Cl)=C(Cl)C=C1Cl)(OCC)OCC",1.000000000000000
"S=P(OC)(OC)SCC(NC)=O",1.000000000000000
"CC(C(O)=O)OC2=CC=C(C=C2)OC1=C(Cl)C=C(C(F)(F)F)C=N1",1.000000000000000
"CC(C(O)=O)OC2=CC=C(C=C2)OC1=C(Cl)C=C(C(F)(F)F)C=N1",1.000000000000000
"S=P(OC)(OC)OC1=CC(C)=C(SC)C=C1",1.159999966621400
"S=P(OC)(OC)SCC(NC)=O",1.200000047683720
"S=P(OCC)(OCC)SCSP(OCC)(OCC)=S",1.250000000000000
"CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]",1.250000000000000
"S=P(OC)(OC)SCN1N=NC(C=CC=C2)=C2C1=O",1.500000000000000
"O=P(SC)(OC)N",1.600000023841860
"CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)NC)OC)OC)C)C.C1=CC=C(C=C1)C(=O)O",1.799999952316280
"OC(C2(CC2)C(NC1=C(Cl)C=C(Cl)C=C1)=O)=O",2.000000000000000
"S=P(OC)(OC)SCN1C(SC(OC)=N1)=O",2.079999923706050
"O[Sn](C2CCCCC2)(C3CCCCC3)C1CCCCC1",2.099999904632570
"OC(C1=CC=C(Cl)C=C1)(C2=CC=C(Cl)C=C2)C(Cl)(Cl)Cl",2.200000047683720
"FC(F)(F)C(C(F)(F)F)OC(/C=C\C1C(C)(C)C1C(OC(C#N)C2=CC=C(OC3=CC=CC=C3)C=C2)=O)=O",2.500000000000000
"OC(C2=C(Cl)C=CC=C2)(C3=CN=CN=C3)C1=CC=C(Cl)C=C1",2.500000000000000
"S=P(OC)(OC)OC1=CC=C([N+]([O-])=O)C=C1",2.500000000000000
"CS(C1=CC(C(F)(F)F)=CC=C1C(C2=C(O)N(C)N=C2C)=O)(=O)=O",2.500000000000000
"ClC(C=C(C=C1Cl)C(F)(F)F)=C1N2N=C(C(S(C(F)(F)F)=O)=C2N)C#N",2.529999971389770
"S=P(OC)(OC)OC1=CC(C)=C([N+]([O-])=O)C=C1",2.700000047683720
"S=C(SSC(N(C)C)=S)N(C)C",2.900000095367430
"CN(CN1C)CSC1=S",2.950000047683720
"O=C(NC)OC1=C(OC(C)(C)C2)C2=CC=C1",3.000000000000000
"S=P(OC)(OC)OC1=NC(N(CC)CC)=NC(C)=C1",3.000000000000000
"CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)OC3=CC=C(C=C3)C)C",3.000000000000000
"O=C(OC(C#N)C3=CC(OC4=CC=CC=C4)=C(F)C=C3)C(C(C)2C)C2/C=C(Cl)/C1=CC=C(Cl)C=C1",3.599999904632570
"FC(C(F)(OCC(C2=CC=C(C=C2Cl)Cl)CN1C=NC=N1)F)F",3.599999904632570
"ClC1=NC(NCC)=NC(NC(C)(C)C)=N1",3.900000095367430
"ClC1=CC=C(C2=NN(C(N(C(OC)=O)C4=CC=C(OC(F)(F)F)C=C4)=O)COC(C(OC)=O)2C3)C3=C1",4.000000000000000
"CC1=C(C2=NOCC2)C(S(C)(=O)=O)=CC=C1C(C3=C(O)N(C)N=C3)=O",4.000000000000000
"O=C(OC(C)1C=C)N(C2=CC(Cl)=CC(Cl)=C2)C1=O",4.000000000000000
"COC(/C(C)=C/OP(OC)(OC)=S)=O",4.099999904632570
"S=P(OC)(OC)SCN1C(C(C=CC=C2)=C2C1=O)=O",4.199999809265140
"CNC(ON=C(SC)C(N(C)C)=O)=O",4.219999790191650
"CC(OC1=CC=C(OC2=CC=C(Cl)C=C2Cl)C=C1)C(OC)=O",4.300000190734860
"BrC1=CC=C(NC(N(C)OC)=O)C=C1",4.530000209808350
"N#CC(C2=CC(OC3=CC=CC=C3)=CC=C2)OC(C(C(C)C)C1=CC=C(Cl)C=C1)=O",4.699999809265140
"CCS(=O)C1=C(N(N=C1C#N)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)N",4.769999980926510
"CCOC(CCN(C(C)C)SN(C)C(OC1=CC=CC2=C1OC(C)(C)C2)=O)=O",4.800000190734860
"CNC(ON=C(SC)C(N(C)C)=O)=O",4.900000095367430
"CC1=C(C3=CC=CC=C3)C=CC=C1COC(C2C(C(C)2C)/C=C(C(F)(F)F)\Cl)=O",5.000000000000000
"ClC1=C([N+]([O-])=O)C(NC2=NC=C(C(F)(F)F)C=C2Cl)=C([N+]([O-])=O)C=C1C(F)(F)F",5.000000000000000
"C[N+](C=C2)=CC=C2C1=CC=[N+](C)C=C1",5.000000000000000
"O=C(SCC1=CC=CC=C1)N(CCC)CCC",5.000000000000000
"FC(F)(F)C1=CC=C(N[C@@H]([C@H](C)C)C(OC(C#N)C2=CC(OC3=CC=CC=C3)=CC=C2)=O)C(Cl)=C1",5.000000000000000
"O=P(OC)(OC)SCCSC(C)C(NC)=O",5.000000000000000
"O=C1OC3(CCCCC3)C(OC(C(C)(C)CC)=O)=C1C2=C(Cl)C=C(Cl)C=C2",5.199999809265140
"CC(C)(C)C1=CC=C(CSC2=C(Cl)C(N(C(C)(C)C)N=C2)=O)C=C1",5.329999923706050
"N#CC(C2=CC(OC3=CC=CC=C3)=CC=C2)OC(C(C(C)C)C1=CC=C(Cl)C=C1)=O",5.599999904632570
"COC(C(NNC(OC(C)C)=O)=C2)=CC=C2C1=CC=CC=C1",5.800000190734860
"NC1=NNC=N1",5.900000095367430
"O=C(NC)OC1=C(OC(C)(C)C2)C2=CC=C1",6.000000000000000
"O[Sn](C2CCCCC2)(C3CCCCC3)C1CCCCC1",6.000000000000000
"O=S3OCC1C(CO3)C2(Cl)C(Cl)=C(Cl)C(Cl)1C(Cl)2Cl",6.000000000000000
"O=C(NC1=CC(Cl)=C(Cl)C=C1)N(C)OC",6.250000000000000
"S=P(OCC)(OCC)OC1=NC(C(C)C)=NC(C)=C1",6.409999847412110
"OC(C2=C(Cl)C=CC=C2)(C3=CN=CN=C3)C1=CC=C(Cl)C=C1",6.500000000000000
"C[N+](C=C2)=CC=C2C1=CC=[N+](C)C=C1",6.500000000000000
"CC(C(C1C(OC(C2=CC=CC(OC3=CC=CC=C3)=C2)C#N)=O)/C=C(C(F)(F)F)\Cl)1C",6.699999809265140
"CC(C(OCCCC)=O)OC1=CC=C(OC2=CC=C(C(F)(F)F)C=N2)C=C1",6.719999790191650
"O=C2C1=CC(F)=CC=C1N=C(N4N=CN=C4)N2C3=C(Cl)C=C(Cl)C=C3",6.800000190734860
"ClC1=NC(NCC)=NC(NC(C)(C)C)=N1",7.099999904632570
"O=C1N(P(OCC)(SC(C)CC)=O)CCS1",7.210000038146970
"ClC1=NC(NCC)=NC(NC(C)(C)C)=N1",7.300000190734860
"FC(F)(F)C(S2)=NN=C2OCC(N(C(C)C)C1=CC=C(F)C=C1)=O",7.400000095367430
"CP(CCC(N)C(O)=O)(O)=O",7.500000000000000
"[N+]12=CC=CC=C1C3=[N+](C=CC=C3)CC2",7.900000095367430
"CC(CC2=CC=C(C(C)(C)C)C=C2)CN1CC(OC(C1)C)C",8.000000000000000
"O=C(OC(C)(C)C)C1=CC=C(CO/N=C/C2=C(OC3=CC=CC=C3)N(C)N=C2C)C=C1",8.000000000000000
"CC(C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O)C1CC1",8.300000190734860
"O=C(NC1=CC(Cl)=C(Cl)C=C1)N(C)OC",8.300000190734860
"CC(C(O)=O)OC(C=C3)=CC=C3OC2=NC1=CC=C(Cl)C=C1O2",8.770000457763670
"CC(C(C(C)3C)C(OC(C1=CC=CC(OC2=CC=CC=C2)=C1)C#N)=O)3C",9.000000000000000
"IC1=CC=C(N=C(OCCC)N(CCC)C2=O)C2=C1",9.000000000000000
"IC1=CC=C(N=C(OCCC)N(CCC)C2=O)C2=C1",9.000000000000000
"CC(C)(C)C1CCC2(OC(CN(CCC)CC)CO2)CC1",9.189999580383300
"FC(F)(F)C1=CC=C(N[C@@H]([C@H](C)C)C(OC(C#N)C2=CC(OC3=CC=CC=C3)=CC=C2)=O)C(Cl)=C1",9.250000000000000
"CC(C)(C(C(N3C=NC=N3)OC1=CC=C(C2=CC=CC=C2)C=C1)O)C",10.000000000000000
"BrC1=CC(C#N)=CC(Br)=C1O",10.000000000000000
"O=C(C(SCCO2)=C2C)NC1=CC=CC=C1",10.000000000000000
"[S]C(NC(C)CNC(S[Zn])=S)=S",10.000000000000000
"C1CC1(C(CC2=CC=CC=C2Cl)(CN3C=NC=N3)O)Cl",10.000000000000000
"O=C(C(C(C)=N2)=CN1C2=CC(OP(OCC)(OCC)=S)=N1)OCC",10.000000000000000
"S=C(NC(OC)=O)NC(C=CC=C1)=C1NC(NC(OC)=O)=S",10.000000000000000
"S=C1S[Mn+2]SC(NCCN1)=S",10.199999809265100
"O=C1C(C(C)(C)C)=NN=C(SC)N1N",11.300000190734900
"O=P(SCCC)(OCC)SCCC",11.699999809265100
"S=C(S)NC",12.000000000000000
"CCOP(OC2=NN(C=N2)C1=CC=CC=C1)(OCC)=S",12.000000000000000
"CCCOC/C(N2C=CN=C2)=N\C1=CC=C(C=C1C(F)(F)F)Cl",12.000000000000000
"O=C(OC1=CC(C)=C(SC)C(C)=C1)NC",12.500000000000000
"CC=C(C)C(=O)OC1CC(C2(COC3C2C14COC(C4C(C3O)(C)C56C7CC(C5(O6)C)C8(C=COC8O7)O)(C(=O)OC)O)C(=O)OC)OC(=O)C",13.000000000000000
"CC1(C)C(C(OCC2=COC(CC3=CC=CC=C3)=C2)=O)C1/C=C(C)\C",13.000000000000000
"O=C(NN(C(C)(C)C)C(C2=CC(C)=CC(C)=C2)=O)C1=CC=C(C=C1)CC",13.000000000000000
"CC1=CC(C)=CC(C)=C1C2=C(OC(CC(C)(C)C)=O)C3(CCCC3)OC2=O",13.199999809265100
"OC(C2=CC=C(F)C=C2)(C3=C(F)C=CC=C3)CN1C=NC=N1",13.500000000000000
"O=C(CCC1)C(C(C2=CC=C(S(=O)(C)=O)C(COCC(F)(F)F)=C2Cl)=O)C1=O",13.500000000000000
"BrC(C3)COC(CN2C=NC=N2)3C1=C(Cl)C=C(Cl)C=C1",13.800000190734900
"C(CNC(=S)[S-])NC(=S)[S-].[Zn+2]",14.199999809265100
"FC1=C(NC(NC(C3=C(F)C=CC=C3F)=O)=O)C=CC(OC2=C(Cl)C=C(C(F)(F)F)C=C2)=C1",14.300000190734900
"O=C(NN(C(C)(C)C)C(C2=CC(C)=CC(C)=C2)=O)C1=CC=C(C=C1)CC",14.399999618530300
"O=C1C(C(C)(C)C)=NN=C(SC)N1N",14.800000190734900
"CCCCN(SN(C(OC2=C1OC(C)(C)CC1=CC=C2)=O)C)CCCC",15.000000000000000
"NC#N",15.000000000000000
"CC(C1=CC=CC=C1)(C)C[Sn](CC(C)(C2=CC=CC=C2)C)(CC(C)(C3=CC=CC=C3)C)O[Sn](CC(C)(C4=CC=CC=C4)C)(CC(C)(C6=CC=CC=C6)C)CC(C)(C5=CC=CC=C5)C",15.000000000000000
"O=C(NC2=CC=C(C(C(F)(F)F)(F)C(F)(F)F)C=C2C)C1=CC=CC(I)=C1C(NC(C)(C)CS(C)(=O)=O)=O",15.000000000000000
"CS/C(C)=N/OC(N(SN(C(O/N=C(SC)\C)=O)C)C)=O",15.000000000000000
"ClC1=CC=C(OC(N2N=CN=C2)C(O)C(C)(C)C)C=C1",15.000000000000000
"NC#N",15.409999847412100
"O=P(SCCC)(OCC)SCCC",15.699999809265100
"CN(/C=N/C(C=CC(C)=C2)=C2C)/C=N/C(C=CC(C)=C1)=C1C",16.000000000000000
"ClC1=CC=C(C(C(C)C)C(OC(C#N)C2=CC(OC3=CC=CC=C3)=CC=C2)=O)C=C1",16.700000762939500
"CN1N=C(C(Cl)=C1C(NCC2=CC=C(C=C2)C(C)(C)C)=O)CC",16.799999237060500
"CC(C(=O)OCC1CCCO1)OC2=CC=C(C=C2)OC3=CN=C4C=C(C=CC4=N3)Cl",16.899999618530300
"CC1=CC=C(C)C=C1OCC2=CC=CC=C2/C(C(NC)=O)=N/OC",17.000000000000000
"ClC1=CC=C(CN(C)/C(C)=N/C#N)C=N1",17.100000381469700
"CN1C=C(C(=N1)C(F)F)C(=O)NC2=CC=CC3=C2C4CCC3C4=C(Cl)Cl",17.500000000000000
"CCC(NC1=C([N+]([O-])=O)C=C(C(C)(C)C)C=C1[N+]([O-])=O)C",18.000000000000000
"CC1(C)C(/C=C(Br)/Br)C1C(OC(C#N)C2=CC(OC3=CC=CC=C3)=CC=C2)=O",18.000000000000000
"C[Si](C2=CC=C(C=C2)F)(C3=CC=C(F)C=C3)CN1C=NC=N1",18.000000000000000
"CCCCCCCCSC(OC1=C(C2=CC=CC=C2)N=NC(Cl)=C1)=O",18.000000000000000
"O=C(C(CCCC4)=C4C3=O)N3C(C(F)=C2)=CC1=C2OCC(N1CC#C)=O",18.899999618530300
"C[Si](C2=CC=C(C=C2)F)(C3=CC=C(F)C=C3)CN1C=NC=N1",19.600000381469700
"O=C1C(C2=CC=CC=C2)=NN=C(C)N1N",19.799999237060500
"ClC1=CC(Cl)=C(OCC(O)=O)C=C1",20.000000000000000
"FC(F)(F)C(C=C3S(C)(=O)=O)=CC=C3C(C1=C(C2CC2)ON=C1)=O",20.000000000000000
"O=C(OC(C)C)NC1=CC=CC=C1",20.000000000000000
"O=C(N(CC)CC)SCC1=CC=C(Cl)C=C1",20.000000000000000
"O=C(NC(NC2=CC(Cl)=C(OC(F)(F)C(F)C(F)(F)F)C=C2Cl)=O)C1=C(F)C=CC=C1F",20.899999618530300
"N#C/N=C1SCCN/1CC2=CC=C(Cl)N=C2",20.899999618530300
"FC(F)(F)C1=CC(OC2=CC=CC(C(NC3=CC=C(F)C=C3)=O)=N2)=CC=C1",21.000000000000000
"CC(C)(C)C1CCC2(OC(CN(CCC)CC)CO2)CC1",21.000000000000000
"O=C(NC)OC1=C(C=CC=C2)C2=CC=C1",21.040000915527300
"ClC(Cl)(Cl)C1=NSC(OCC)=N1",21.299999237060500
"ClC(C=C2)=CC=C2C1=C(C#N)C(Br)=C(C(F)(F)F)N1COCC",22.000000000000000
"CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C",22.000000000000000
"N#CC(C(Cl)=CC=C1)=C1Cl",23.000000000000000
"FC1=CC=C(C2(CN4C=NC=N4)C(C3=CC=CC=C3Cl)O2)C=C1",23.000000000000000
"CNC(OC1=CC=CC(/N=C/N(C)C)=C1)=O",23.299999237060500
"FC(F)(F)/C(Cl)=C/C1C(C)(C)C1C(OCC2=C(F)C(F)=C(C)C(F)=C2F)=O",23.399999618530300
"FC(F)(F)C1=CC(NC(N(C)C)=O)=CC=C1",24.000000000000000
"[S]C(NCCNC(S[Mn])=S)=S",24.000000000000000
"FC(F)(F)C1=CC=C(C(S(C)(=O)=NC#N)C)C=N1",24.600000381469700
"NC#N",25.000000000000000
"CC(C)(C1=CC=C(CCOC2=NC=NC3=CC=CC=C23)C=C1)C",25.000000000000000
"O=C(O)COC1=NC(Cl)=C(Cl)C=C1Cl",25.000000000000000
"CN(C)C(S[Zn]SC(N(C)C)=S)=S",25.000000000000000
"FC(F)(F)C1=CC(Cl)=C(OC2=CC=C([N+]([O-])=O)C(OCC)=C2)C=C1",26.000000000000000
"CCOP(OC2=NN(C=N2)C1=CC=CC=C1)(OCC)=S",26.000000000000000
"N=C(N)NCCCCCCCCCCCC.OC(C)=O",26.200000762939500
"ClC1=CC=C(C2=CC(F)=CC=C2NC(C3=CN(C)N=C3C(F)F)=O)C=C1Cl",26.399999618530300
"NC(NCCCCCCCCNC(N)=N)=N",27.000000000000000
"CC(CCCCCC)C1=C(OC(/C=C\C)=O)C([N+]([O-])=O)=CC([N+]([O-])=O)=C1",27.399999618530300
"O=C(C2=C1C=CC=C2)C(SC(C#N)=C(C#N)S3)=C3C1=O",27.600000381469700
"FC(F)(C1=CC=CC(N2CC(C(C2=O)Cl)CCl)=C1)F",28.000000000000000
"CCOP(OCC)(SCN1C(OC2=C1C=CC(Cl)=C2)=O)=S",28.000000000000000
"CC1=C(N2C(S3)=NN=C2)C3=CC=C1",28.700000762939500
"O=C(OC(C#N)C2=CC(OC3=CC=CC=C3)=C(F)C=C2)C1C(/C=C(Cl)/Cl)C(C)1C",29.000000000000000
"OC(C(C(C)C)CC2)(CN3N=CN=C3)C2CC1=CC=C(Cl)C=C1",29.000000000000000
"CC(C)(C2=CC=C(C=C2)OC1CCCCC1OS(OCC#C)=O)C",29.000000000000000
"ClC1=CC=C(OC(N2N=CN=C2)C(O)C(C)(C)C)C=C1",29.000000000000000
"C1(NC2=CC=CC=C2)=CC=CC=C1",30.000000000000000
"O=C(NC3=CC=C(OC(F)(F)F)C=C3)N/N=C(C2=CC=C(C(F)(F)F)C=C2)/CC1=CC=C(C#N)C=C1",30.000000000000000
"C2(C3=CSC=N3)=NC1=CC=CC=C1N2",30.000000000000000
"O=C(SC/C(Cl)=C(Cl)\Cl)N(C(C)C)C(C)C",30.739999771118200
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