path: root/regression/swissMouse_chron_LOAEL.csv

"SMILES","LOAEL parental as dose (mg/kg bw per day)"
"O=P(OCC)(SC(C)CC)SC(C)CC",0.141000002622604
"C1CNC(=S)NC1",0.200000002980232
"CC(C(O)=O)OC2=CC=C(C=C2)OC1=C(Cl)C=C(C(F)(F)F)C=N1",0.600000023841858
"FC(F)(F)C1=CC(NC(N(C)C)=O)=CC=C1",0.750000000000000
"CC(OC1=CC=C(OC2=CC=C(Cl)C=C2Cl)C=C1)C(OC)=O",0.769999980926514
"CCSCSP(OCC)(OCC)=S",0.899999976158142
"S=P(OCC)(OCC)SCSC(C)(C)C",0.899999976158142
"ClC(C(SCC(O)=O)=C3)=CC(F)=C3\N=C2/SC(N1CCCCN12)=O",1.000000000000000
"O=C(N(COCC)C1=C(CC)C=CC=C1C)CCl",1.100000023841860
"S=P(OCC)(OCC)SCSP(OCC)(OCC)=S",1.169999957084660
"ClC(C=C(C=C1Cl)C(F)(F)F)=C1N2N=C(C(S(C(F)(F)F)=O)=C2N)C#N",1.180999994277950
"CCS(CCSP(OC)(OC)=O)(=O)=O",1.250000000000000
"[O-][N+]2=NC(N3C=CN=C3)=NC1=CC=C(Cl)C=C12",1.399999976158140
"ClC1(C(Cl)=C2Cl)C(C3Cl)C(C=C3)C2(Cl)C(Cl)1Cl",1.500000000000000
"FC(F)C1=NC(C(F)(F)F)=C(C2=NCCS2)C(CC(C)C)=C1C(OC)=O",1.600000023841860
"FC1=CC=CC(F)=C1C(NC(NC2=CC(Cl)=C(C(Cl)=C2F)F)=O)=O",2.099999904632570
"CCOP(OCC)(SCN1C(OC2=C1C=CC(Cl)=C2)=O)=S",2.299999952316280
"O=S3OCC1C(CO3)C2(Cl)C(Cl)=C(Cl)C(Cl)1C(Cl)2Cl",2.500000000000000
"O=P(OC)(OC)SCCS(CC)=O",2.500000000000000
"CC(C)(C)C1=CC=C(CSC2=C(Cl)C(N(C(C)(C)C)N=C2)=O)C=C1",2.779999971389770
"FC(F)(F)C1=CC(Cl)=C(OC2=CC=C([N+]([O-])=O)C(OCC)=C2)C=C1",2.799999952316280
"[O][N](N=C(NC)NCC1COCC1)=O",3.000000000000000
"BrC1=CC=C(NC(N(C)OC)=O)C=C1",3.000000000000000
"[O-][N+](C(C(Cl)=C(Cl)C(Cl)=C1Cl)=C1Cl)=O",3.000000000000000
"BrC1=CC(C#N)=CC(Br)=C1O",3.099999904632570
"O=P(SC)(OC)N",3.500000000000000
"O=P(OC)(OC)SCCSCC",3.599999904632570
"S=P(OC)(OC)SCC(NC)=O",3.599999904632570
"S=P(OC)(OC)SCN1N=NC(C=CC=C2)=C2C1=O",3.799999952316280
"O=C2C(N)=C(Cl)C(C1=CC=CC=C12)=O",3.819999933242800
"O=P(SCCC)(OCC)SCCC",4.000000000000000
"C1CNC(=S)NC1",4.000000000000000
"O=C1OC3(CCCCC3)C(OC(C(C)(C)CC)=O)=C1C2=C(Cl)C=C(Cl)C=C2",4.099999904632570
"N#CC1=C(Cl)C(Cl)=C(Cl)C(C#N)=C1Cl",4.190000057220460
"O=C(CCC1)C(C(C2=CC=C(S(=O)(C)=O)C(COCC(F)(F)F)=C2Cl)=O)C1=O",4.199999809265140
"CCOP(OC2=NN(C=N2)C1=CC=CC=C1)(OCC)=S",4.199999809265140
"O=C(OCC)NCCOC1=CC=C(OC2=CC=CC=C2)C=C1",4.400000095367430
"CC1(CNC(=NC1)NN=C(C=CC2=CC=C(C=C2)C(F)(F)F)C=CC3=CC=C(C=C3)C(F)(F)F)C",4.449999809265140
"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",5.000000000000000
"O=C(N(OC)C)NC1=CC=C(Cl)C=C1",5.599999904632570
"C[N+](C=C2)=CC=C2C1=CC=[N+](C)C=C1",5.619999885559080
"CCN(CCCC)C1=C([N+]([O-])=O)C=C(C(F)(F)F)C=C1[N+]([O-])=O",6.000000000000000
"O[Sn](C2CCCCC2)(C3CCCCC3)C1CCCCC1",6.000000000000000
"OC(C2=CC=C(F)C=C2)(C3=C(F)C=CC=C3)CN1C=NC=N1",6.010000228881840
"S=P(OC1=NC(Cl)=C(Cl)C=C1Cl)(OCC)OCC",6.099999904632570
"S=P(OC)(OC)SCN1C(SC(OC)=N1)=O",6.989999771118160
"O=C2C(CCCCCCCCCCCC)=C(OC(C)=O)C(C1=CC=CC=C12)=O",7.000000000000000
"S=C(S)NC",7.199999809265140
"FC(F)(F)C(S2)=NN=C2OCC(N(C(C)C)C1=CC=C(F)C=C1)=O",7.400000095367430
"ClC1=CC=C(C(C(C)C)C(OC(C#N)C2=CC(OC3=CC=CC=C3)=CC=C2)=O)C=C1",7.500000000000000
"ClC1=CC=C2C(N=CC(OC3=CC=C(OC(C)C(OCCO/N=C(C)/C)=O)C=C3)=N2)=C1",7.500000000000000
"N4(N=CN=C4)[Sn](C2CCCCC2)(C3CCCCC3)C1CCCCC1",7.579999923706050
"CC(C(OCCCC)=O)OC1=CC=C(OC2=CC=C(C(F)(F)F)C=N2)C=C1",7.710000038146970
"ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl",7.800000190734860
"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",8.000000000000000
"CC2(C)OC1=CC=CC(OC(NC)=O)=C1O2",8.060000419616700
"CNC(ON=C(SC)C(N(C)C)=O)=O",8.699999809265140
"CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]",9.000000000000000
"S=P(OC)(OC)OC1=NC(N(CC)CC)=NC(C)=C1",9.000000000000000
"CN(C)C(S[Zn]SC(N(C)C)=S)=S",9.000000000000000
"CC(C(C1C(OC(C2=CC=CC(OC3=CC=CC=C3)=C2)C#N)=O)/C=C(C(F)(F)F)\Cl)1C",9.199999809265140
"O=C(OC(C(C)(C)C)=N2)N2C1=CC(OC(C)C)=C(Cl)C=C1Cl",9.300000190734860
"S=P(OC)(OC)OC1=CC(C)=C(SC)C=C1",9.420000076293950
"C[N+](C=C2)=CC=C2C1=CC=[N+](C)C=C1",9.430000305175780
"CN(/C=N/C(C=CC(C)=C2)=C2C)/C=N/C(C=CC(C)=C1)=C1C",9.600000381469730
"CC(C)C(C2=CN=CN=C2)(O)C1=CC=C(OC(F)(F)F)C=C1",9.800000190734860
"ClC1=CC(C(F)(F)F)=CC=C1OC2=CC=C([N+]([O-])=O)C(C(NS(C)(=O)=O)=O)=C2",9.899999618530270
"O=C(OC(C)(C)C)C1=CC=C(CO/N=C/C2=C(OC3=CC=CC=C3)N(C)N=C2C)C=C1",10.000000000000000
"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",10.000000000000000
"CS/C(C)=N/OC(N(SN(C(O/N=C(SC)\C)=O)C)C)=O",10.000000000000000
"N#CC1=CC(F)=C(OC2=CC=C(OC(C)C(OCCCC)=O)C=C2)C=C1",10.060000419616700
"CC(C(=O)OCC1CCCO1)OC2=CC=C(C=C2)OC3=CN=C4C=C(C=CC4=N3)Cl",10.199999809265100
"O=C1N(P(OCC)(SC(C)CC)=O)CCS1",10.319999694824200
"CCOC1=CC=C(C(C)(C)COCC2=CC(OC3=CC=CC=C3)=CC=C2)C=C1",10.399999618530300
"ClC1=C([N+]([O-])=O)C(NC2=NC=C(C(F)(F)F)C=C2Cl)=C([N+]([O-])=O)C=C1C(F)(F)F",10.720000267028800
"BrC(C3)COC(CN2C=NC=N2)3C1=C(Cl)C=C(Cl)C=C1",10.800000190734900
"CC(C(OCC#C)=O)OC1=CC=C(OC2=C(F)C=C(Cl)C=N2)C=C1",11.000000000000000
"BrC(C3)COC(CN2C=NC=N2)3C1=C(Cl)C=C(Cl)C=C1",11.300000190734900
"S=P(OC)(OC)OC1=CC=C([N+]([O-])=O)C=C1",11.399999618530300
"[N+]12=CC=CC=C1C3=[N+](C=CC=C3)CC2",12.000000000000000
"O=C(NC1=CC(Cl)=C(Cl)C=C1)N(C)OC",12.000000000000000
"FC(C(F)(OCC(C2=CC=C(C=C2Cl)Cl)CN1C=NC=N1)F)F",12.000000000000000
"NC#N",12.100000381469700
"CC(C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O)C1CC1",12.300000190734900
"ClC1=CC=C(C(C(C)C)C(OC(C#N)C2=CC(OC3=CC=CC=C3)=CC=C2)=O)C=C1",12.300000190734900
"CCOC(C(OC3=CC=C(C=C3)OC2=NC1=CC=C(Cl)C=C1N=C2)C)=O",12.300000190734900
"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",12.600000381469700
"S=P(OC)(OC)OC1=CC(C)=C([N+]([O-])=O)C=C1",12.600000381469700
"BrC1=CC(C#N)=CC(Br)=C1O",13.000000000000000
"C1CC1(C(CC2=CC=CC=C2Cl)(CN3C=NC=N3)O)Cl",13.000000000000000
"FC(F)(F)/C(Cl)=C/C1C(C)(C)C1C(OCC2=C(F)C(F)=C(C)C(F)=C2F)=O",13.100000381469700
"CS(C1=CC(C(F)(F)F)=CC=C1C(C2=C(O)N(C)N=C2C)=O)(=O)=O",13.600000381469700
"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",13.800000190734900
"O=C(NS(N(C(C)C)C)(=O)=O)C1=CC(N2C(C=C(C(F)(F)F)N(C)C2=O)=O)=C(F)C=C1Cl",13.800000190734900
"O=C(NC(C)(C)C#C)C1=CC(Cl)=CC(Cl)=C1",14.000000000000000
"O=C(N(CC)CC)SCC1=CC=C(Cl)C=C1",14.000000000000000
"O=C(NC)OC1=C(OC(C)(C)C2)C2=CC=C1",14.090000152587900
"O=P(OCC)(SCCC)OC1=C(Cl)C=C(Br)C=C1",14.199999809265100
"C[Si](C2=CC=C(C=C2)F)(C3=CC=C(F)C=C3)CN1C=NC=N1",14.300000190734900
"NC1=NNC=N1",15.000000000000000
"O=C(C2=C1C=CC=C2)C(SC(C#N)=C(C#N)S3)=C3C1=O",15.000000000000000
"O=S3OCC1C(CO3)C2(Cl)C(Cl)=C(Cl)C(Cl)1C(Cl)2Cl",15.000000000000000
"O=C1C(C(C)(C)C)=NN=C(SC)N1N",15.000000000000000
"ClC1=NC(NCC)=NC(NC(C)(C)C)=N1",15.100000381469700
"COC(C(NNC(OC(C)C)=O)=C2)=CC=C2C1=CC=CC=C1",15.399999618530300
"O=C3SC2=NC1=CC(C)=CC=C1N=C2S3",16.000000000000000
"CN(CN1C)CSC1=S",16.000000000000000
"O=P(OC)(OC)SCCS(CC)=O",16.000000000000000
"S=P(OC)(OC)SCN1C(C(C=CC=C2)=C2C1=O)=O",16.000000000000000
"CC(C(O)=O)OC(C=C3)=CC=C3OC2=NC1=CC=C(Cl)C=C1O2",16.590000152587900
"ClC(C=C2)=CC=C2C1=C(C#N)C(Br)=C(C(F)(F)F)N1COCC",16.600000381469700
"NC(NCCCCCCCCNC(N)=N)=N",16.799999237060500
"CON(C(OC)=O)C(C=CC=C3)=C3COC2=NN(C=C2)C1=CC=C(Cl)C=C1",17.000000000000000
"CC(CCCCCC)C1=C(OC(/C=C\C)=O)C([N+]([O-])=O)=CC([N+]([O-])=O)=C1",17.770000457763700
"C/C=C/C(OC1=C([N+]([O-])=O)C=C([N+]([O-])=O)C=C1C(C)CCCCCC)=O",18.000000000000000
"N#CC(C2=CC(OC3=CC=CC=C3)=CC=C2)OC(C(C(C)C)C1=CC=C(Cl)C=C1)=O",18.000000000000000
"O=C(N1C(C)C)N(C2=CC=CC=C2)CS/C1=N\C(C)(C)C",18.200000762939500
"CC(C)(C(CCC1=CC=C(Cl)C=C1)(CN2C=NC=N2)O)C",18.200000762939500
"O=C(NC)OC1=C(OC(C)(C)C2)C2=CC=C1",19.000000000000000
"O=C(C2C(/C=C(Cl)/Cl)C(C)2C)OCC1=C(F)C(F)=CC(F)=C1F",20.000000000000000
"ClC1=CC=C(C2=CC(F)=CC=C2NC(C3=CN(C)N=C3C(F)F)=O)C=C1Cl",20.399999618530300
"CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)OC3=CC=C(C=C3)C)C",20.799999237060500
"O=C(NCCC2=NC=C(C(F)(F)F)C=C2Cl)C1=CC=CC=C1C(F)(F)F",20.899999618530300
"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",21.000000000000000
"O=C(OCC)NC1=CC=CC(OC(NC2=CC=CC=C2)=O)=C1",21.000000000000000
"CN1C=C(C(=N1)C(F)F)C(=O)NC2=CC=CC=C2C3=CC(=C(C(=C3)F)F)F",21.000000000000000
"ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl",21.000000000000000
"CC1=CC(C)=CC(C)=C1C2=C(OC(CC(C)(C)C)=O)C3(CCCC3)OC2=O",21.700000762939500
"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",22.040000915527300
"[N+]12=CC=CC=C1C3=[N+](C=CC=C3)CC2",22.500000000000000
"CP(CCC(N)C(O)=O)(O)=O",22.600000381469700
"O=C2C1=CC(F)=CC=C1N=C(N4N=CN=C4)N2C3=C(Cl)C=C(Cl)C=C3",23.600000381469700
"FC(F)(C1=CC=CC(N2CC(C(C2=O)Cl)CCl)=C1)F",25.700000762939500
"O=C(N(C1=C(CC)C=CC=C1CC)COC)CCl",26.000000000000000
"CCCCN(SN(C(OC2=C1OC(C)(C)CC1=CC=C2)=O)C)CCCC",26.000000000000000
"ClC(C=C2)=CC=C2CCC(C#N)(CN3C=NC=N3)C1=CC=CC=C1",26.000000000000000
"OC(C(C(C)C)CC2)(CN3N=CN=C3)C2CC1=CC=C(Cl)C=C1",26.000000000000000
"CN1C=C(C(=N1)C(F)F)C(=O)NC2=CC=CC3=C2C4CCC3C4=C(Cl)Cl",26.180000305175800
"O=C(CC)NC1=CC(Cl)=C(Cl)C=C1",26.200000762939500
"C[Si](C2=CC=C(C=C2)F)(C3=CC=C(F)C=C3)CN1C=NC=N1",27.000000000000000
"IC1=CC=C(N=C(OCCC)N(CCC)C2=O)C2=C1",27.000000000000000
"O=C(O)COC1=NC(Cl)=C(Cl)C=C1Cl",27.000000000000000
"FC1=CC=C(C2(CN4C=NC=N4)C(C3=CC=CC=C3Cl)O2)C=C1",28.000000000000000
"C1=C(SC(=N1)S(=O)(=O)CCC(=C(F)F)F)Cl",28.000000000000000
"O=C1C(C(C)(C)C)=NN=C(SC)N1N",28.000000000000000
"CC1=C(C3=CC=CC=C3)C=CC=C1COC(C2C(C(C)2C)/C=C(C(F)(F)F)\Cl)=O",29.000000000000000
"ClC1=CC=C2C(N=CC(OC3=CC=C(OC(C)C(OCCO/N=C(C)/C)=O)C=C3)=N2)=C1",30.000000000000000
"O=C(NCC#N)C1=CN=CC=C1C(F)(F)F",30.270000457763700
"CC1=CC=C(C)C=C1OCC2=CC=CC=C2/C(C(NC)=O)=N/OC",32.000000000000000
"CCCN(C(N2C=CN=C2)=O)CCOC1=C(Cl)C=C(Cl)C=C1Cl",33.000000000000000
"ClC(C=C(Cl)C=C2)=C2C(OCC=C)CN1C=NC=C1",33.400001525878900
"O=C1C(C2=CC=CC=C2)=NN=C(C)N1N",35.900001525878900
"O=P(SC)(OC)NC(C)=O",36.000000000000000
"CC(C)(C)C1CCC2(OC(CN(CCC)CC)CO2)CC1",36.700000762939500
"ClC1=NC(NCC)=NC(NC(C)(C)C)=N1",36.700000762939500
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"O=C(NCC#N)C1=CN=CC=C1C(F)(F)F",38.000000000000000
"CCNC1=NC(NC(C)C)=NC(Cl)=N1",38.400001525878900
"CCC(C)N1C(=O)C(=C(NC1=O)C)Br",40.000000000000000
"CCC1=C(C2=C(OC(C(C)(C)C)=O)N(CCOCC3)N3C2=O)C(CC)=CC(C)=C1",40.000000000000000
"O=C(N(C1=C(C)SC=C1C)C(C)COC)CCl",41.000000000000000
"CC1C(C3=CC=C(C=C3)Cl)SC(N1C(NC2CCCCC2)=O)=O",41.599998474121100
"FC(F)(F)C1=CC([N+]([O-])=O)=C(N(CC(C)=C)CC)C([N+]([O-])=O)=C1",41.900001525878900
"O=C(NC(NCC)=O)/C(C#N)=N\OC",42.000000000000000
"OC1(CN3C=NC=N3)C(C)(C)CCC1CC2=CC=C(Cl)C=C2",43.599998474121100
"ClC1=CC(Cl)=C(OP(OC)(OC)=S)N=C1Cl",44.000000000000000
"[S]C(NCCNC(S[Mn])=S)=S",44.000000000000000
"O=C(OC)NC2=NC1=CC=CC=C1N2",45.000000000000000
"COCCN(C1=C(C)C=CC=C1C)C(CCl)=O",45.000000000000000
"CCOC(CCN(C(C)C)SN(C)C(OC1=CC=CC2=C1OC(C)(C)C2)=O)=O",45.099998474121100
"COCCOC1=CC=CC2=C1C(=O)C(=NN2C3=CC=C(C=C3)Cl)C(=O)O",45.200000762939500
"CC12CC(C(N(C3=CC(Cl)=CC(Cl)=C3)C2=O)=O)1C",46.000000000000000
"CS(C(C=C2Cl)=CC=C2C(C(C(CCC1)=O)C1=O)=O)(=O)=O",46.000000000000000
"CC2COC(O2)(C4=CC=C(C=C4Cl)OC3=CC=C(Cl)C=C3)CN1C=NC=N1",46.299999237060500
"CC(C)N2C(C1=CC=CC=C1NS(=O)2=O)=O",47.000000000000000
"CC1OC(C)OC(C)OC(C)O1",49.000000000000000
"CCCC1COC(C2=CC=C(Cl)C=C2Cl)(CN3N=CN=C3)O1",49.000000000000000
"FC(F)(F)OC(C=C2)=CC=C2NC(NC(C1=C(Cl)C=CC=C1)=O)=O",49.000000000000000
"N#CC1=C(Cl)C(Cl)=C(Cl)C(C#N)=C1Cl",50.000000000000000
"ClC1=C(C2=NN=C(C3=C(Cl)C=CC=C3)N=N2)C=CC=C1",50.000000000000000
"ClC1=CC=C(C(C(C)C)C(OC(C#N)C2=CC(OC3=CC=CC=C3)=CC=C2)=O)C=C1",50.000000000000000
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