path: root/regression/swissRat_chron_LOAEL.csv

"SMILES","LOAEL parental as dose (mg/kg bw per day)"
"[O-][N+]2=NC(N3C=CN=C3)=NC1=CC=C(Cl)C=C12",0.050000000745058
"ClC(C=C(C=C1Cl)C(F)(F)F)=C1N2N=C(C(S(C(F)(F)F)=O)=C2N)C#N",0.059000000357628
"CC(C(O)=O)OC2=CC=C(C=C2)OC1=C(Cl)C=C(C(F)(F)F)C=N1",0.100000001490116
"S=P(OCC)(OCC)SCSC(C)(C)C",0.100000001490116
"CCSCSP(OCC)(OCC)=S",0.159999996423721
"CC(OC1=CC=C(OC2=CC=C(Cl)C=C2Cl)C=C1)C(OC)=O",0.200000002980232
"S=P(OC)(OC)SCC(NC)=O",0.200000002980232
"S=P(OC)(OC)OC1=CC(C)=C(SC)C=C1",0.200000002980232
"O=P(OC)(OC)SCCS(CC)=O",0.219999998807907
"O=P(OCC)(SC(C)CC)SC(C)CC",0.222000002861023
"O=P(SC)(OC)N",0.289999991655350
"CCS(CCSP(OC)(OC)=O)(=O)=O",0.300000011920929
"O=P(OC)(OC)SCCSCC",0.349999994039536
"O=P(OC)(OC)O/C(C)=C/C(OC)=O",0.349999994039536
"O=C1N(P(OCC)(SC(C)CC)=O)CCS1",0.379999995231628
"CS(C(C=C2Cl)=CC=C2C(C(C(CCC1)=O)C1=O)=O)(=O)=O",0.400000005960464
"O=P(OCC)(OC1=CC=C(SC)C(C)=C1)NC(C)C",0.460000008344650
"O=C(C2=CC=C(S(=O)(C)=O)C=C2[N+]([O-])=O)C1C(CCCC1=O)=O",0.479999989271164
"O=P(SCCC)(OCC)SCCC",0.500000000000000
"S=P(OC)(OC)OC1=CC=C([N+]([O-])=O)C=C1",0.500000000000000
"S=P(OC)(OC)OC1=CC=C([N+]([O-])=O)C=C1",0.550000011920929
"S=P(OC)(OC)SCN1C(SC(OC)=N1)=O",0.639999985694885
"S=P(OC)(OC)OC1=CC(C)=C(SC)C=C1",0.720000028610229
"N4(N=CN=C4)[Sn](C2CCCCC2)(C3CCCCC3)C1CCCCC1",0.790000021457672
"CC2(C)OC1=CC=CC(OC(NC)=O)=C1O2",0.800000011920929
"O=[N+]([O-])C(Cl)(Cl)Cl",1.000000000000000
"S=P(OC1=NC(Cl)=C(Cl)C=C1Cl)(OCC)OCC",1.000000000000000
"ClC1=CC(Cl)=C(OP(OC)(OC)=S)N=C1Cl",1.000000000000000
"O[Sn](C2CCCCC2)(C3CCCCC3)C1CCCCC1",1.000000000000000
"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",1.000000000000000
"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",1.000000000000000
"O=C(O)COC1=NC(Cl)=C(Cl)C=C1Cl",1.000000000000000
"O=C(CCC1)C(C(C2=CC=C(S(=O)(C)=O)C(COCC(F)(F)F)=C2Cl)=O)C1=O",1.049999952316280
"C(C(CCl)O)O",1.100000023841860
"O=C(NC)OC1=C(OC(C)(C)C2)C2=CC=C1",1.169999957084660
"FC(F)(F)C(S2)=NN=C2OCC(N(C(C)C)C1=CC=C(F)C=C1)=O",1.200000047683720
"S=P(OCC)(OCC)OC(C=C2)=CC1=C2C(C)=C(Cl)C(O1)=O",1.220000028610230
"ClC1=NC(NCC)=NC(NC(C)(C)C)=N1",1.240000009536740
"CCOP(OC2=NN(C=N2)C1=CC=CC=C1)(OCC)=S",1.299999952316280
"O[Sn](C2CCCCC2)(C3CCCCC3)C1CCCCC1",1.389999985694890
"O=P(OCC)(OCC)O/C(C1=CC=C(Cl)C=C1Cl)=C/Cl",1.500000000000000
"CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)OC3=CC=C(C=C3)C)C",1.500000000000000
"ClC1=NC(NCC)=NC(NC(C)(C)C)=N1",1.590000033378600
"CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]",1.600000023841860
"O=C(N(C)C)NC1=CC(Cl)=C(Cl)C=C1",1.700000047683720
"O=P(OCC)(OC1=CC=C(SC)C(C)=C1)NC(C)C",1.700000047683720
"CC(CC2=CC=C(C(C)(C)C)C=C2)CN1CC(OC(C1)C)C",1.700000047683720
"ClC1=NC(NCC)=NC(NC(C)(C)C)=N1",1.700000047683720
"S=P(OC)(OC)SCN1C(SC(OC)=N1)=O",1.720000028610230
"S=P(OCC)(OCC)SCSP(OCC)(OCC)=S",1.799999952316280
"S=P(OC)(OC)SCN1C(C(C=CC=C2)=C2C1=O)=O",1.799999952316280
"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",2.000000000000000
"OC(C2=C(Cl)C=CC=C2)(C3=CN=CN=C3)C1=CC=C(Cl)C=C1",2.000000000000000
"O=C(N(OC)C)NC1=CC=C(Cl)C=C1",2.000000000000000
"S=P(OC)(OC)OC1=NC(N(CC)CC)=NC(C)=C1",2.099999904632570
"OC(C1=CC=C(Cl)C=C1)(C2=CC=C(Cl)C=C2)C(Cl)(Cl)Cl",2.200000047683720
"O=P(OC)(OC)O/C=C(Cl)\Cl",2.299999952316280
"O=C(SCC1=CC=CC=C1)N(CCC)CCC",2.299999952316280
"O=P(SCCC)(OCC)SCCC",2.440000057220460
"O=P(SC)(OC)NC(C)=O",2.500000000000000
"O=C(N(C1=C(CC)C=CC=C1CC)COC)CCl",2.500000000000000
"NC1=NNC=N1",2.500000000000000
"NC#N",2.500000000000000
"CC1(C)C(/C=C(Br)/Br)C1C(OC(C#N)C2=CC(OC3=CC=CC=C3)=CC=C2)=O",2.500000000000000
"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",2.500000000000000
"OC(C2=C(Cl)C=CC=C2)(C3=CN=CN=C3)C1=CC=C(Cl)C=C1",2.500000000000000
"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",2.500000000000000
"CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-]",2.500000000000000
"S=P(OC)(OC)OC1=CC=C([N+]([O-])=O)C=C1",2.500000000000000
"N#C/N=C1SCCN/1CC2=CC=C(Cl)N=C2",2.500000000000000
"CN(C)C(S[Zn]SC(N(C)C)=S)=S",2.500000000000000
"C[N+](C=C2)=CC=C2C1=CC=[N+](C)C=C1",2.549999952316280
"S=P(OC)(OC)SCN1N=NC(C=CC=C2)=C2C1=O",2.700000047683720
"O=C(OC(C)1C=C)N(C2=CC(Cl)=CC(Cl)=C2)C1=O",2.700000047683720
"O=C2C(N)=C(Cl)C(C1=CC=CC=C12)=O",2.890000104904170
"O=S3OCC1C(CO3)C2(Cl)C(Cl)=C(Cl)C(Cl)1C(Cl)2Cl",2.900000095367430
"[N+]12=CC=CC=C1C3=[N+](C=CC=C3)CC2",2.910000085830690
"O=C(OC(C)(C)C)C1=CC=C(CO/N=C/C2=C(OC3=CC=CC=C3)N(C)N=C2C)C=C1",3.000000000000000
"CCNC1=NC(NC(C)C)=NC(Cl)=N1",3.099999904632570
"O=C(OCC)NC1=CC=CC(OC(NC2=CC=CC=C2)=O)=C1",3.200000047683720
"N#CC(C(Cl)=CC=C1)=C1Cl",3.200000047683720
"CCS(=O)C1=C(N(N=C1C#N)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)N",3.200000047683720
"N#CC1=C(Cl)C(Cl)=C(Cl)C(C#N)=C1Cl",3.299999952316280
"FC(C(F)(OCC(C2=CC=C(C=C2Cl)Cl)CN1C=NC=N1)F)F",3.400000095367430
"N#CC1=CC(F)=C(OC2=CC=C(OC(C)C(OCCCC)=O)C=C2)C=C1",3.440000057220460
"CN(CN1C)CSC1=S",3.599999904632570
"OC(C2=C(Cl)C=CC=C2)(C3=CN=CN=C3)C1=CC=C(Cl)C=C1",3.599999904632570
"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",3.599999904632570
"O=C(OC(C(C)(C)C)=N2)N2C1=CC(OC(C)C)=C(Cl)C=C1Cl",3.599999904632570
"CC1=C(C2=NOCC2)C(S(C)(=O)=O)=CC=C1C(C3=C(O)N(C)N=C3)=O",3.599999904632570
"BrC1=CC=C(NC(N(C)OC)=O)C=C1",3.720000028610230
"C[N+](C=C2)=CC=C2C1=CC=[N+](C)C=C1",3.750000000000000
"CC(C(OCCCC)=O)OC1=CC=C(OC2=CC=C(C(F)(F)F)C=N2)C=C1",3.789999961853030
"ClC1=C([N+]([O-])=O)C(NC2=NC=C(C(F)(F)F)C=C2Cl)=C([N+]([O-])=O)C=C1C(F)(F)F",3.819999933242800
"COC(C(NNC(OC(C)C)=O)=C2)=CC=C2C1=CC=CC=C1",3.900000095367430
"[N+]12=CC=CC=C1C3=[N+](C=CC=C3)CC2",3.900000095367430
"ClC1=C([N+]([O-])=O)C(NC2=NC=C(C(F)(F)F)C=C2Cl)=C([N+]([O-])=O)C=C1C(F)(F)F",3.900000095367430
"S=P(OC)(OC)SCN1C(C(C=CC=C2)=C2C1=O)=O",4.000000000000000
"O=C(C(C(C)=N2)=CN1C2=CC(OP(OCC)(OCC)=S)=N1)OCC",4.000000000000000
"CNC(ON=C(SC)C(N(C)C)=O)=O",4.190000057220460
"FC(F)(F)C1=CC=C(C(S(C)(=O)=NC#N)C)C=N1",4.239999771118160
"S=C(S)NC",4.300000190734860
"O=C(N(CC)CC)SCC1=CC=C(Cl)C=C1",4.300000190734860
"CC(C)(C1=CC=C(CCOC2=NC=NC3=CC=CC=C23)C=C1)C",4.500000000000000
"ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl",4.699999809265140
"O=C2C1=CC(F)=CC=C1N=C(N4N=CN=C4)N2C3=C(Cl)C=C(Cl)C=C3",4.769999980926510
"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",4.900000095367430
"CNC(ON=C(SC)C(N(C)C)=O)=O",4.900000095367430
"ClC1=CC(Cl)=C(OCC(O)=O)C=C1",5.000000000000000
"NC1=NNC=N1",5.000000000000000
"O=C(NC)OC1=C(OC(C)(C)C2)C2=CC=C1",5.000000000000000
"S=P(OCC)(OCC)OC1=NC(C(C)C)=NC(C)=C1",5.000000000000000
"O=C(N(C1=C(C)SC=C1C)C(C)COC)CCl",5.000000000000000
"O=S3OCC1C(CO3)C2(Cl)C(Cl)=C(Cl)C(Cl)1C(Cl)2Cl",5.000000000000000
"FC1=CC=C(C2(CN4C=NC=N4)C(C3=CC=CC=C3Cl)O2)C=C1",5.000000000000000
"ClC(Cl)(Cl)C1=NSC(OCC)=N1",5.000000000000000
"C[Si](C2=CC=C(C=C2)F)(C3=CC=C(F)C=C3)CN1C=NC=N1",5.000000000000000
"ClC1=CC(C(F)(F)F)=CC=C1OC2=CC=C([N+]([O-])=O)C(C(NS(C)(=O)=O)=O)=C2",5.000000000000000
"ClC1=CC=C2C(N=CC(OC3=CC=C(OC(C)C(OCCO/N=C(C)/C)=O)C=C3)=N2)=C1",5.000000000000000
"[S]C(NC(C)CNC(S[Zn])=S)=S",5.000000000000000
"[S]C(NC(C)CNC(S[Zn])=S)=S",5.000000000000000
"C1CNC(=S)NC1",5.000000000000000
"CC(C)(C)C1=CC=C(CSC2=C(Cl)C(N(C(C)(C)C)N=C2)=O)C=C1",5.000000000000000
"CS/C(C)=N/OC(N(SN(C(O/N=C(SC)\C)=O)C)C)=O",5.000000000000000
"CN(CN1C)CSC1=S",5.300000190734860
"CCN(CCCC)C1=C([N+]([O-])=O)C=C(C(F)(F)F)C=C1[N+]([O-])=O",5.400000095367430
"CC1(C)C(/C=C(Br)/Br)C1C(OC(C#N)C2=CC(OC3=CC=CC=C3)=CC=C2)=O",5.400000095367430
"CC(C)C1C2CCC1C3=C2C(NC(C4=CN(C)N=C4C(F)F)=O)=CC=C3",5.500000000000000
"O=C(O)C(C)OC1=C(C)C=C(Cl)C=C1",5.500000000000000
"C1CNC(=S)NC1",5.599999904632570
"FC(F)(F)/C(Cl)=C/C1C(C)(C)C1C(OCC2=C(F)C(F)=C(C)C(F)=C2F)=O",5.900000095367430
"S=P(OC1=NC(Cl)=C(Cl)C=C1Cl)(OCC)OCC",6.000000000000000
"O[Sn](C2CCCCC2)(C3CCCCC3)C1CCCCC1",6.000000000000000
"O=C(C2=C1C=CC=C2)C(SC(C#N)=C(C#N)S3)=C3C1=O",6.000000000000000
"FC1=CC=C(C2(CN4C=NC=N4)C(C3=CC=CC=C3Cl)O2)C=C1",6.000000000000000
"O=C(NCCC2=NC=C(C(F)(F)F)C=C2Cl)C1=CC=CC=C1C(F)(F)F",6.000000000000000
"O=C(NC1=CC(Cl)=C(Cl)C=C1)N(C)OC",6.250000000000000
"O=C(NC1=CC(Cl)=C(Cl)C=C1)N(C)OC",6.250000000000000
"O=C1C(/C(CCC)=N\OCC)=C(O)CC(C2CSCCC2)C1",6.400000095367430
"BrC(C3)COC(CN2C=NC=N2)3C1=C(Cl)C=C(Cl)C=C1",6.480000019073490
"CN1N=C(C(Cl)=C1C(NCC2=CC=C(C=C2)C(C)(C)C)=O)CC",6.500000000000000
"CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)OC1C",6.800000190734860
"O=C1N(NC3=CC=CC=C3)C(SC)=NC(C)1C2=CC=CC=C2",7.099999904632570
"S=C(SSC(N(C)C)=S)N(C)C",7.300000190734860
"NC1=C(C(OC2=CC=CC=C2)=CC=C1[N+]([O-])=O)Cl",8.000000000000000
"BrC1=CC(C#N)=CC(Br)=C1O",8.000000000000000
"C1CC1(C(CC2=CC=CC=C2Cl)(CN3C=NC=N3)O)Cl",8.000000000000000
"O=C(OC(C)1C=C)N(C2=CC(Cl)=CC(Cl)=C2)C1=O",8.000000000000000
"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",8.100000381469730
"O=C(C(SCCO2)=C2C)NC1=CC=CC=C1",8.199999809265140
"FC(F)(F)OC(C=C2)=CC=C2NC(NC(C1=C(Cl)C=CC=C1)=O)=O",8.449999809265140
"O=C(SC/C(Cl)=C(Cl)\Cl)N(C(C)C)C(C)C",8.600000381469730
"C[N+](C=C2)=CC=C2C1=CC=[N+](C)C=C1",8.869999885559080
"O=C2C(CCCCCCCCCCCC)=C(OC(C)=O)C(C1=CC=CC=C12)=O",9.000000000000000
"O=C(N1C(C)C)N(C2=CC=CC=C2)CS/C1=N\C(C)(C)C",9.000000000000000
"O=C(CC)NC1=CC(Cl)=C(Cl)C=C1",9.000000000000000
"CON(C(OC)=O)C(C=CC=C3)=C3COC2=NN(C=C2)C1=CC=C(Cl)C=C1",9.000000000000000
"CC(C(O)=O)OC(C=C3)=CC=C3OC2=NC1=CC=C(Cl)C=C1O2",9.399999618530270
"CCC1CCCC(C(C(=O)C2=CC3C4CC(CC4C(=CC3C2CC(=O)O1)C)OC5C(C(C(C(O5)C)OC)OC)OC)C)OC6CCC(C(O6)C)N(C)C",9.500000000000000
"C1=C(SC(=N1)S(=O)(=O)CCC(=C(F)F)F)Cl",9.600000381469730
"CC(C)C(C2=CN=CN=C2)(O)C1=CC=C(OC(F)(F)F)C=C1",9.800000190734860
"CCCCC(C#N)(C2=CC=C(C=C2)Cl)CN1C=NC=N1",9.899999618530270
"CN(/C=N/C(C=CC(C)=C2)=C2C)/C=N/C(C=CC(C)=C1)=C1C",10.000000000000000
"CCNC1=NC(NC(C)C)=NC(Cl)=N1",10.000000000000000
"S=P(OC1=NC(Cl)=C(Cl)C=C1Cl)(OCC)OCC",10.000000000000000
"O=C(C(C(Cl)=C(Cl)C(C(OC)=O)=C1Cl)=C1Cl)OC",10.000000000000000
"C[Si](C2=CC=C(C=C2)F)(C3=CC=C(F)C=C3)CN1C=NC=N1",10.000000000000000
"CS(C1=CC(C(F)(F)F)=CC=C1C(C2=C(O)N(C)N=C2C)=O)(=O)=O",10.000000000000000
"CS/C(C)=N/OC(N(SN(C(O/N=C(SC)\C)=O)C)C)=O",10.000000000000000
"O=C(C2C(/C=C(Cl)/Cl)C(C)2C)OCC1=C(F)C(F)=CC(F)=C1F",10.000000000000000
"CC(C(OCC#C)=O)OC1=CC=C(OC2=C(F)C=C(Cl)C=N2)C=C1",10.199999809265100
"OC(C2=CC=C(F)C=C2)(C3=C(F)C=CC=C3)CN1C=NC=N1",10.199999809265100
"FC(F)(F)C1=CC([N+]([O-])=O)=C(N(CC(C)=C)CC)C([N+]([O-])=O)=C1",10.699999809265100
"CCOC(CCN(C(C)C)SN(C)C(OC1=CC=CC2=C1OC(C)(C)C2)=O)=O",11.000000000000000
"O=S3OCC1C(CO3)C2(Cl)C(Cl)=C(Cl)C(Cl)1C(Cl)2Cl",11.000000000000000
"BrC([H])([H])[H]",11.000000000000000
"CC(C)(C(C(N2C=NC=N2)CC1=CC=C(C=C1)Cl)O)C",11.000000000000000
"O=C(C(C(C)=N2)=CN1C2=CC(OP(OCC)(OCC)=S)=N1)OCC",11.000000000000000
"CNC(OC1=CC=CC(/N=C/N(C)C)=C1)=O",11.500000000000000
"CC(CC2=CC=C(C(C)(C)C)C=C2)CN1CCCCC1",11.829999923706100
"O=C(OCC)C(Cl)CC1=CC(N2N=C(C)N(C(F)F)C2=O)=C(F)C=C1Cl",12.000000000000000
"CC(C(C1C(OC(C2=CC=CC(OC3=CC=CC=C3)=C2)C#N)=O)/C=C(C(F)(F)F)\Cl)1C",12.000000000000000
"CC2(C)C=C(C)C1=CC(OCC)=CC=C1N2",12.000000000000000
"CC(NC(N1CC(N(C2=CC(Cl)=CC(Cl)=C2)C1=O)=O)=O)C",12.000000000000000
"IC1=CC=C(N=C(OCCC)N(CCC)C2=O)C2=C1",12.000000000000000
"CS/C(C)=N/OC(N(SN(C(O/N=C(SC)\C)=O)C)C)=O",12.000000000000000
"S=C(SSC(N(C)C)=S)N(C)C",12.000000000000000
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