smi-ted/finetune/moleculenet/clintox/test.csv

smiles,FDA_APPROVED,CT_TOX
C#CC1(CCCCC1)OC(=O)N,1,0
c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=[NH2+])N,1,0
C1[C@@H]([C@H]([C@@H]([C@H]([NH+]1CCO)CO)O)O)O,1,0
C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@@H]([C@H]2OS(=O)(=O)[O-])OS(=O)(=O)[O-])O)OS(=O)(=O)[O-])OS(=O)(=O)[O-])O,1,0
C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O)O,1,0
c1c(c(=O)[nH]c(=O)[nH]1)N(CCCl)CCCl,1,0
c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)C(F)(F)F,1,0
c1c(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)F,1,0
C1C[NH+]=C(N[C@H]1[C@H]2C(=O)NC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C/NC(=O)N)/C(=O)N2)CNC(=O)C[C@H](CCC[NH3+])[NH3+])CO)[NH3+])N,1,0
c1c[nH+]ccc1N,1,0
c1cc(c(c(c1)Cl)CC(=O)[NH+]=C(N)N)Cl,1,0
c1cc(c(c2c1[NH+]=C3NC(=O)CN3C2)Cl)Cl,1,0
c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl,1,0
c1cc(ccc1[C@H]([C@@H](COC(=O)CCC(=O)[O-])NC(=O)[C-](Cl)Cl)O)[N+](=O)[O-],1,0
c1cc(ccc1C(CC(=O)[O-])C[NH3+])Cl,1,0
C1CC(=O)NC(=O)C1N2C(=O)C3=CC=CC=C3C2=O,0,1
C1CC2(C1)C(=O)O[Pt]OC2=O,1,0
c1cc2c(cc1)C(=O)C(=C(C2=O)[C@H]3CC[C@@H](CC3)c4ccc(cc4)Cl)[O-],1,0
c1ccc(cc1)C(CC[NH+]2CCCC2)(C3CCCCC3)O,1,0
c1ccc(cc1)C2(CC[NH+](CC2)CCC(C#N)(c3ccccc3)c4ccccc4)C(=O)[O-],1,0
c1ccc(cc1)C2=NCc3nncn3-c4c2cc(cc4)Cl,1,0
c1ccc(cc1)CC2=[NH+]CCN2,1,0
c1ccc(cc1)CC2C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N2)Cc3ccc(cc3)O)[NH3+])C(=O)N4CCCC4C(=O)NC(CCC[NH+]=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N,1,0
c1ccc(cc1)CCNN,1,0
c1ccc(cc1)OC(=O)c2ccc(cc2O)N,1,0
c1ccc2c(c1)[NH+]=C(c3cc(ccc3O2)Cl)N4CC[NH2+]CC4,1,0
c1ccc2c(c1)c(c(c(=O)o2)Cc3c(c4ccccc4oc3=O)[O-])[O-],1,0
C1=CC=C2C(=C1)C(=NN=C2NC3=CC=C(C=C3)Cl)CC4=CC=NC=C4,0,1
c1ccc2c(c1)C(=O)NC2(c3ccc(c(c3)S(=O)(=O)N)Cl)O,1,0
c1ccc2c(c1)C(=O)OC23c4ccc(cc4Oc5c3ccc(c5)O)O,1,0
c1ccc2c(c1)C3=[NH+]CCN3C2(c4ccc(cc4)Cl)O,1,0
c1ccnc(c1)[C@H](c2ccc(cc2)Cl)OC3CC[NH+](CC3)CCCC(=O)[O-],1,0
c1nc(c2c(n1)n(cn2)[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N,1,0
c1nc(nc(=O)n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N,1,0
c1nc2c(nc(nc2n1[C@H]3C[C@@H]([C@H](O3)CO)O)Cl)N,1,0
C[C@@](c1ccccc1)(c2ccc(cc2)Cl)OCC[C@H]3CCC[NH+]3C,1,0
C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)Cc4ccccc4)NC(=O)[C@H]5C[NH+]([C@@H]6Cc7c[nH]c8c7c(ccc8)C6=C5)C,1,0
C[C@@H]1C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@@H]3[C@H](O3)/C=C/C(=O)O1)O)O)O)C(=O)[O-])OC4[C@H]([C@H]([C@@H]([C@H](O4)C)O)[NH3+])O,1,0
C[C@@H]1C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC(=O)[C@@H](/C=C(/C1)\C)CC=C)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC,1,0
C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)OC(=O)C)OC)C)C)C)OC(=O)C)C)C)OC(=O)C)[NH+](C)C,1,0
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@H]1C(=O)CO)C)O)F)C,1,0
C[C@@H]1CCC2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OC(=O)C(C)(CO)CO)C)/C)O)OC)C)C)/C)OC,1,0
C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C,1,1
C[C@]12CC[C@@H]3c4ccc(cc4C[C@H]([C@H]3[C@@H]1CC[C@@H]2O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F)O,1,0
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2O)O,1,0
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)([O-])[O-])OC(=O)N(CCCl)CCCl,1,0
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(C#C)O)O,1,0
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CC[C@]2(C#C)O)OC,1,0
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=Cc5c(cno5)C[C@]34C,1,0
C[C@H]([C@@H](C(=O)N)NC(=O)[C@@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CCCC[NH3+])Cc2c[nH]c3c2cccc3)Cc4ccc(cc4)O)NC(=O)[C@@H](Cc5ccc6ccccc6c5)[NH3+])O,1,0
C[C@H]([C@H]1[C@@H](O1)C[C@H]2CO[C@H]([C@@H]([C@@H]2O)O)C/C(=C/C(=O)OCCCCCCCCC(=O)[O-])/C)[C@H](C)O,1,0
C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH2+]C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(cc2)NC(=O)N)NC(=O)[C@H](Cc3ccc(cc3)NC(=O)[C@@H]4CC(=O)NC(=O)N4)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc5cccnc5)NC(=O)[C@@H](Cc6ccc(cc6)Cl)NC(=O)[C@@H](Cc7ccc8ccccc8c7)NC(=O)C,1,0
C[C@H](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H]([NH+](CCO2)Cc3[nH]c(=O)[nH]n3)c4ccc(cc4)F,1,0
C[N+](C)(C)CCOC(=O)N,1,0
C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)C(c4cccs4)(c5cccs5)O)C,1,0
C[N+]12CCC(CC1)C(C2)OC(=O)C(c3ccccc3)(c4ccccc4)O,1,0
C[n+]1cccc(c1)OC(=O)N(C)C,1,0
C[NH+](C)CCCN1c2ccccc2Sc3c1cccc3,1,0
C[NH+](C)CCN(Cc1ccc(cc1)OC)c2ccccn2,1,0
C[NH+](C)CCOc1ccc(cc1)CNC(=O)c2cc(c(c(c2)OC)OC)OC,1,0
C[NH+]1[C@@H]2CC[C@@H]1CC(C2)OC(c3ccccc3)c4ccccc4,1,0
C[NH+]1CC[C@]23c4c5ccc(c4O[C@H]2[C@H](CC[C@H]3[C@H]1C5)O)OC,1,0
C[NH+]1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@]3([C@H]1C5)O)O,1,0
C[NH+]1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@]3([C@H]1C5)O)OC,1,0
C[NH+]1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5)O,1,0
C[NH+]1CCC(=C2c3ccccc3CCc4c2nccc4)CC1,1,0
C[NH+]1CCC(CC1)COc2cc3c(cc2OC)c(ncn3)Nc4ccc(cc4F)Br,1,0
C[NH+]1CCCC(C1)CC2c3ccccc3Sc4c2cccc4,1,0
C[NH2+][C@@H]1CCc2c(c3cc(ccc3[nH]2)C(=O)N)C1,1,0
C[NH2+]CCC(c1ccccc1)Oc2ccc(cc2)C(F)(F)F,1,0
CC([C@H]1CC[C@@H](CC1)C(=O)N[C@@H](C(=O)[O-])Cc2ccccc2)C,1,0
CC(C)(C)[NH2+]C[C@@H](c1ccc(c(c1)CO)O)O,1,0
CC(C)(C)C(=O)OCOP(=O)(COCCN1C=NC2=C1N=CN=C2N)OCOC(=O)C(C)(C)C,1,1
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[NH+]1C[C@H]([C@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)N)NC(=O)c4ccc5ccccc5n4)O,1,0
CC(C)[C@@H](C(=O)OCC(CO)OCn1cnc2c1[nH]c(nc2=O)N)[NH3+],1,0
CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3c1cccc3)C(C)C,1,0
CC(C)C(=O)Oc1ccc(cc1[C@H](CC[NH+](C(C)C)C(C)C)c2ccccc2)CO,1,0
CC(C)c1c(c(c(c(n1)C(C)C)/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)c2ccc(cc2)F)COC,1,0
CC(C)c1c(c(nc(n1)N(C)S(=O)(=O)C)c2ccc(cc2)F)/C=C/[C@H](C[C@H](CC(=O)[O-])O)O,1,0
CC(C)Cc1ccc(cc1)C(C)C(=O)[O-],1,0
CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)c3ccc(cc3)N,1,0
CC(C1CCC(C(O1)OC2C(CC(C(C2O)OC3C(C(C(CO3)(C)O)[NH2+]C)O)[NH3+])[NH3+])[NH3+])[NH2+]C,1,0
CC(=O)CCCCn1c(=O)c2c(ncn2C)n(c1=O)C,1,0
CC(=O)Oc1cc2c(s1)CC[NH+](C2)C(c3ccccc3F)C(=O)C4CC4,1,0
CC(OC(=O)C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/c3ccco3)COC(=O)N,1,0
CC/C(=C(/CC)\c1ccc(cc1)O)/c2ccc(cc2)O,1,0
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N3C(=O)[C@H]([NH2+]C3(C)C)c4ccccc4)C(=O)[O-])C,1,0
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)[NH3+])C(=O)[O-])C,1,0
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccsc3)C(=O)[O-])C(=O)[O-])C,1,0
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)c3c(cccc3OC)OC)C(=O)[O-])C,1,0
CC1=C(C(=C(C2=C1COC2=O)O)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)OC,0,1
Cc1c(c(c(c2c1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OC(=O)C)C,1,0
Cc1c(c(no1)c2ccccc2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-],1,0
CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F,0,1
Cc1c(c2c3c4c1O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)NC(=C5C3=NC6([NH2+]5)CC[NH+](CC6)CC(C)C)C2=O)/C)C)O)C)O)C)OC(=O)C)C)OC)C)[O-],1,0
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C,1,1
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O,1,1
Cc1c2c(c(c(c1OC)C/C=C(\C)/CCC(=O)[O-])[O-])C(=O)OC2,1,0
CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C,1,0
Cc1cc(c(cn1)C(=O)N[C@H](c2ccc(cc2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSc5nnnn5C)C(=O)[O-])O,1,0
Cc1cc(cc(c1)OCC2CNC(=O)O2)C,1,0
CC1=CC(=O)c2ccccc2C1=O,1,0
CC1=CC=C(C=C1)S(=O)(=O)O.CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F,0,1
Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)Nc4cc(cc(c4)n5cc(nc5)C)C(F)(F)F,1,0
Cc1cccn2c1ncc(c2=O)c3[n-]nnn3,1,0
Cc1ccsc1C(=CCC[NH+]2CCC[C@H](C2)C(=O)[O-])c3c(ccs3)C,1,0
Cc1cn(c(=O)[nH]c1=O)[C@@H]2C[C@H]([C@@H](O2)CO)O,1,0
CC1COc2c3n1cc(c(=O)c3cc(c2N4CC[NH+](CC4)C)F)C(=O)[O-],1,0
CC[C@@H](CO)NC(=O)[C@H]1C[NH+]([C@@H]2Cc3cn(c4c3c(ccc4)C2=C1)C)C,1,0
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)[NH+](C)C)OC(=O)CC)(C)O)C)C)O)(C)O,1,0
CC[C@H]1[C@H](COC1=O)Cc2cncn2C,1,0
CC[C@H]1C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N1)[C@@H]([C@H](C)C/C=C/C)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C,1,1
CC[N+](CC)(CC)CCOc1cccc(c1OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC,1,0
CC[NH+](CC)CCNC(=O)c1ccc(cc1)N,1,0
CCC(=O)N(c1ccccc1)C2(CC[NH+](CC2)CCC(=O)OC)C(=O)OC,1,0
CCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)OC(=O)OCC,1,0
CCC1=CN=C(C=C1)CCOC2=CC=C(C=C2)CC3C(=O)NC(=O)S3,0,1
CCC[NH+]1C[C@@H](C[C@H]2[C@H]1Cc3c[nH]c4c3c2ccc4)CSC,1,0
CCCCC(CC)COC(=O)/C=C/c1ccc(cc1)OC,1,0
CCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)CO,1,0
CCCCCCCCCCC[C@@H](C[C@H]1[C@@H](C(=O)O1)CCCCCC)OC(=O)[C@H](CC(C)C)NC=O,1,0
CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O)C.C([C@@H](C(=O)O)O)C(=O)O,0,1
CCN1CC(C(C1=O)(c2ccccc2)c3ccccc3)CC[NH+]4CCOCC4,1,0
CCn1cc(c(=O)c2c1c(c(c(c2)F)N3CC[NH2+]C(C3)C)F)C(=O)[O-],1,0
CCn1cc(c(=O)c2c1cc(c(c2)F)N3CC[NH2+]CC3)C(=O)[O-],1,0
CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccccc2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-],1,0
CCOC(=O)[C@](C)(Cc1ccc(c(c1)O)O)[NH3+],1,0
CCOC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)C(=O)OCCl,1,0
CN(C)c1cccc2c1ccc(c2)S(=O)(=O)[O-],1,0
CN(CC(CO)O)C(=O)c1c(c(c(c(c1I)NC(=O)COC)I)C(=O)NCC(CO)O)I,1,0
CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-],1,0
CN/C(=C\[N+](=O)[O-])/[NH2+]CCSCc1csc(n1)C[NH+](C)C,1,0
CN1C(=O)N2C=NC(=C2N=N1)C(=O)N,1,1
CO/N=C(/c1csc(n1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=CCS3)C(=O)[O-],1,0
COC(=O)CCC(=O)C[NH3+],1,0
COC(=O)Nc1[nH]c2ccc(cc2n1)C(=O)c3ccccc3,1,0
COc1c2c(cc(c1N3C[C@@H]4CCC[NH2+][C@@H]4C3)F)c(=O)c(cn2C5CC5)C(=O)[O-],1,0
COc1cc(cc(c1OC)OC)[C@@H]2c3cc4c(cc3[C@@H]([C@@H]5[C@@H]2C(=O)OC5)O)OCO4,1,0
COc1ccc(cc1)O,1,0
COc1ccc2c(c1)[nH]c3c2CC[NH+]4[C@@H]3C[C@H]5[C@@H](C4)C[C@H]([C@@H]([C@H]5C(=O)OC)OC)OC(=O)/C=C/c6cc(c(c(c6)OC)OC)OC,1,0
COc1ccc2c(c1)[nH]c3c2CC[NH+]4[C@@H]3C[C@H]5[C@@H](C4)C[C@H]([C@@H]([C@H]5C(=O)OC)OC)OC(=O)c6cc(c(c(c6)OC)OC)OC,1,0
COc1ccc2c(c1)c(ccn2)[C@@H]([C@H]3C[C@@H]4CC[NH+]3C[C@@H]4C=C)O,1,0
N(=O)[O-],1,0