Datasets:
HR-machine
/
ClinTox

Dataset card Viewer Files Community
smiles
stringlengths
2
339
FDA_APPROVED
int64
0
1
CT_TOX
int64
0
1
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
1
0
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
1
0
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
0
1
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
1
0
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
1
0
C[C@]1(c2cccc(c2C(=O)C3=C([C@]4([C@@H]([C@H]([C@@H]31)O)[C@@H](C(=C(C4=O)C(=O)N)[O-])[NH+](C)C)O)[O-])[O-])O
1
0
C[C@]1(c2cccc(c2C(=O)C3=C([C@]4([C@@H](C[C@@H]31)[C@@H](C(=C(C4=O)C(=O)N)[O-])[NH+](C)C)O)[O-])[O-])O
1
0
C[C@H]1c2cccc(c2C(=O)C3=C([C@]4([C@@H]([C@H]([C@H]13)O)[C@@H](C(=C(C4=O)C(=O)N)[O-])[NH+](C)C)O)[O-])[O-]
1
0
C[NH+](C)[C@H]1[C@@H]2C[C@@H]3[C@@H](c4c(ccc(c4C(=O)C3=C([C@@]2(C(=O)C(=C1[O-])C(=O)N)O)[O-])[O-])Cl)O
1
0
CC(C)(C)[NH2+]CC(=O)Nc1cc(c2c(c1[O-])C(=O)C3=C([C@]4([C@@H](C[C@@H]3C2)[C@@H](C(=C(C4=O)C(=O)N)[O-])[NH+](C)C)O)[O-])N(C)C
1
0
c1cc2c(cc(c(c2nc1)O)Cl)Cl
1
0
c1cc2c(cc(c(c2nc1)O)I)Cl
1
0
c1cc2cccnc2c(c1)O
1
0
CC(CCC[NH3+])Nc1cc(cc2c1nccc2)OC
1
0
CCCCOc1cc(c2ccccc2n1)C(=O)NCC[NH+](CC)CC
1
0
C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Ca+2]
0
1
C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
0
1
c1cc(ccc1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])NC[C@H]2CNc3c(c(=O)nc([nH]3)N)N2C=O
1
0
c1cc(ccc1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])NCC2CNc3c(c(=O)nc([nH]3)N)N2C=O
1
0
CN1c2c([nH]c(nc2=O)N)NC[C@@H]1CNc3ccc(cc3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]
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(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)I
1
0
Cc1cn(c(=O)[nH]c1=O)[C@@H]2C[C@H]([C@@H](O2)CO)O
1
0
Cc1cn(c(=O)[nH]c1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-]
1
0
Cc1cccc(c1NC(=O)C2CCCC[NH+]2C)C
1
0
CCC[NH+]1CCCC[C@H]1C(=O)Nc2c(cccc2C)C
1
0
CCCC[NH+]1CCCC[C@H]1C(=O)Nc2c(cccc2C)C
1
0
CCCC[NH+]1CCCCC1C(=O)Nc2c(cccc2C)C
1
0
Cc1cc([nH]c1/C=C\2/c3ccccc3NC2=O)C
1
0
CC[NH+](CC)CCNC(=O)c1c(c([nH]c1C)/C=C\2/c3cc(ccc3NC2=O)F)C
1
0
CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O)C
0
1
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
CC(=O)CCCCn1c(=O)c2c(ncn2C)n(c1=O)C
1
0
Cn1c2c(c(=O)n(c1=O)C)[nH]cn2
1
0
Cn1c2c(c(=O)n(c1=O)C)n(cn2)CC(CO)O
1
0
Cn1cnc2c1c(=O)n(c(=O)n2C)C
1
0
C[NH+](C)CCOc1ccc(cc1)/C(=C(/CCCl)\c2ccccc2)/c3ccccc3
1
0
CC/C(=C(\c1ccccc1)/c2ccc(cc2)OCC[NH+](C)C)/c3ccccc3
1
0
CC[NH+](CC)CCOc1ccc(cc1)/C(=C(/c2ccccc2)\Cl)/c3ccccc3
1
0
COc1ccc(cc1)C(=C(c2ccc(cc2)OC)Cl)c3ccc(cc3)OC
1
0
C[C@H](Cn1cnc2c1ncnc2N)OCP(=O)([O-])[O-]
1
0
C[C@H](Cn1cnc2c1ncnc2N)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C
1
0
CC(C)(C)C(=O)OCOP(=O)(COCCN1C=NC2=C1N=CN=C2N)OCOC(=O)C(C)(C)C
1
1
CC(=O)OCC(CCn1cnc2c1nc(nc2)N)COC(=O)C
1
0
C[C@@H]1CC[C@H]2C[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)O)C)/C)O)OC)C)C)/C)OC
1
0
C[C@@H]1CC[C@H]2C[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)OCCO)C)/C)O)OC)C)C)/C)OC
0
1
C[C@@H]1CC[C@H]2C[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)OCCO)C)/C)O)OC)C)C)/C)OC
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
c1nc2c(n1CCC(CO)CO)[nH]c(nc2=O)N
1
0
c1nc2c(n1COCCO)[nH]c(nc2=O)N
1
0
CC(C)[C@@H](C(=O)OCC(CO)OCn1cnc2c1[nH]c(nc2=O)N)[NH3+]
1
0
CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1NC(=NC2=O)N)N
0
1
c1ccc(cc1)[C@H](c2ccc(cc2)Cl)N3CC[NH+](CC3)CCOCC(=O)[O-]
1
0
c1ccc(cc1)C(c2ccc(cc2)Cl)N3CC[NH+](CC3)CCOCC(=O)[O-]
1
0
c1ccc(cc1)C(c2ccc(cc2)Cl)N3CC[NH+](CC3)CCOCCO
1
0
C[NH+]1CCN(CC1)C(c2ccccc2)c3ccccc3
1
0
c1c2c(cc(c1F)N3CC[NH2+]CC3)n(cc(c2=O)C(=O)[O-])C4CC4
1
0
C[C@@H]1CN(C[C@@H]([NH2+]1)C)c2c(c(c3c(c2F)n(cc(c3=O)C(=O)[O-])C4CC4)N)F
1
0
Cc1c2c(cc(c1F)N3CC[NH2+]C(C3)C)n(cc(c2=O)C(=O)[O-])C4CC4
1
0
CC1CN(CC[NH2+]1)c2c(cc3c(c2OC)n(cc(c3=O)C(=O)[O-])C4CC4)F
1
0
c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)C(Cl)Cl
1
0
c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NCN2
1
0
CN1C(Nc2cc(c(cc2S1(=O)=O)S(=O)(=O)N)Cl)CCl
1
0
CN1C(Nc2cc(c(cc2S1(=O)=O)S(=O)(=O)N)Cl)CSCC(F)(F)F
1
0
c1[nH]c2c(n1)[nH]c(nc2=S)N
1
0
c1[nH]c2c(n1)[nH]cnc2=S
1
0
C1=NC2=C(N1)C(=S)N=C(N2)N
0
1
C1=NC2=C(N1)C(=S)N=CN2
0
1
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)[NH3+])O)O)O[C@@H]3[C@@H](C[C@@H]([C@H](O3)C[NH3+])O)[NH3+])[NH3+]
1
0
C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CC[NH3+])O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)[NH3+])O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C[NH3+])O)O)O)[NH3+]
1
0
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C[NH3+])O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)[NH3+])O)[NH3+]
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
COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC
0
1
COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC.Cl
0
1
COCCOc1cc2c(cc1OCCOC)ncnc2Nc3cccc(c3)C#C
1
0
CCCSc1ccc2c(c1)nc([nH]2)NC(=O)OC
1
0
CN1C2=C(C=C(C=C2)N(CCCl)CCCl)N=C1CCCC(=O)O.Cl
0
1
Cn1c2ccc(cc2nc1CCCC(=O)[O-])N(CCCl)CCCl
1
0
CCCCCCC(=O)OCCN1CC[NH+](CC1)CCCN2c3ccccc3Sc4c2cc(cc4)C(F)(F)F
1
0
CCCCCCCCCC(=O)OCCN1CC[NH+](CC1)CCCN2c3ccccc3Sc4c2cc(cc4)C(F)(F)F
1
0
CN1CC[NH+](CC1)CCCN2c3ccccc3Sc4c2cc(cc4)Cl
1
0
CCCCC(C)(C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)OC)O)O
1
0
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-])O)O
1
0
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)[O-])O)O
1
0
CCC[C@@H]1C[C@H]([NH+](C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@@H](C)O
1
0
CCC[C@@H]1C[C@H]([NH+](C1)C)C(=O)NC([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)C(C)Cl
1
0
CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1SC)C(C(C)Cl)NC(=O)[C@@H]2C[C@H](C[NH+]2C)CCC)O)O
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)O)(C)O)C)C)O)(C)O
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)O)(C)OC)C)C)O)(C)O
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
Cc1c(c(=O)n2c(n1)C(CCC2)O)CC[NH+]3CCC(CC3)c4c5ccc(cc5on4)F
1
0
Cc1c(c(=O)n2c(n1)CCCC2)CC[NH+]3CCC(CC3)c4c5ccc(cc5on4)F
1
0
CCCCCCCCCCCCCCCC(=O)O[C@@H]1CCCn2c1nc(c(c2=O)CC[NH+]3CCC(CC3)c4c5ccc(cc5on4)F)C
1
0
Cc1c(c(no1)c2c(cccc2Cl)Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-]
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
Cc1c(c(no1)c2ccccc2Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-]
1
0
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(c(c2c1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)OC(=O)C)C
1
0
Cc1c(c2c(c(c1O)C)CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C
1
0