Datasets:
amirhallaji
/
clintox

Dataset card Data Studio Files Community
smiles
stringlengths
2
339
FDA_APPROVED
int64
0
1
CT_TOX
int64
0
1
c1c([n+](c(nc1N2CCCCC2)N)[O-])N
1
0
c1c([nH]cn1)C[C@@H](C(=O)N2CCC[C@H]2C(=O)N)NC(=O)[C@@H]3CCC(=O)N3
1
0
c1c([nH]cn1)CC[NH3+]
1
0
c1c(c([nH]c(=O)n1)N)F
1
0
c1c(c(c(c(c1Cl)Cl)Cc2c(c(cc(c2Cl)Cl)Cl)O)O)Cl
1
0
c1c(c(c(c(c1I)NC(=O)CCCCC(=O)Nc2c(cc(c(c2I)C(=O)[O-])I)I)I)C(=O)[O-])I
1
0
c1c(c(c(c(c1I)NC(=O)CCOCCOCCOCCOCCC(=O)Nc2c(cc(c(c2I)C(=O)[O-])I)I)I)C(=O)[O-])I
1
0
c1c(c(cc(c1Cl)Cl)Cl)OCC#CI
1
0
c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)[NH3+]
1
0
c1c(c(nc(=O)n1[C@@H]2CS[C@@H](O2)CO)N)F
1
0
c1c(c(=O)[nH]c(=O)[nH]1)F
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(c(=O)[nH]c(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)I
1
0
C1=C(C(=O)NC(=O)N1)F
0
1
c1c(cc(c(c1Cl)NC2=[NH+]CCN2)Cl)N
1
0
c1c(cc(c(c1I)Oc2cc(c(c(c2)I)[O-])I)I)C[C@@H](C(=O)[O-])[NH3+]
1
0
c1c(cc(c(c1I)Oc2cc(c(c(c2)I)[O-])I)I)C[C@H](C(=O)[O-])[NH3+]
1
0
c1c(cc(c(c1NC(=O)C(=O)[O-])Cl)NC(=O)C(=O)[O-])C#N
1
0
c1c(cc(c(c1O)O)O)C(=O)Oc2cc(cc(c2O)O)C(=O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)c4cc(c(c(c4)OC(=O)c5cc(c(c(c5)O)O)O)O)O)OC(=O)c6cc(c(c(c6)OC(=O)c7cc(c(c(c7)O)O)O)O)O)OC(=O)c8cc(c(c(c8)OC(=O)c9cc(c(c(c9)O)O)O)O)O)OC(=O)c1cc(c(c(c1)OC(=O)c1cc(c(c(c1)O)O)O)O)O
1
0
c1c(cc(c(c1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N
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
c1c(nc(s1)[NH+]=C(N)N)CSCCC(=NS(=O)(=O)N)N
1
0
c1c(nc(s1)N)/C(=C/CC(=O)[O-])/C(=O)N[C@H]2[C@@H]3N(C2=O)C(=CCS3)C(=O)[O-]
1
0
C1C(O1)CCl
1
0
c1c2c([nH]n1)ncnc2O
1
0
c1c2c(c(c(c1[131I])[O-])[131I])Oc3c(cc(c(c3[131I])[O-])[131I])C24c5c(c(c(c(c5Cl)Cl)Cl)Cl)C(=O)O4
1
0
c1c2c(c(c(c1F)N3CCCC[C@H](C3)[NH3+])Cl)n(cc(c2=O)C(=O)[O-])C4CC4
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)NC(N2)C3CC4CC3C=C4
1
0
c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NCN2
1
0
c1c2c(cc(c1F)N3CC[NH2+]CC3)n(cc(c2=O)C(=O)[O-])C4CC4
1
0
C1C2CC3CC1CC(C2)(C3)[NH3+]
1
0
c1c2=N/C(=C/3\C=CON3)/N=c2c4c(n1)CCOC4
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
c1c[nH]nc1CC[NH3+]
1
0
c1cc(c(c(c1)C(=O)c2ccc(cc2)Br)N)CC(=O)[O-]
1
0
c1cc(c(c(c1)Cl)CC(=O)[NH+]=C(N)N)Cl
1
0
c1cc(c(c(c1)Cl)Cl)c2c(nc(nn2)N)N
1
0
c1cc(c(c(c1)Cl)Cl)N2CC[NH+](CC2)CCCCOc3ccc4c(c3)NC(=O)CC4
1
0
c1cc(c(c(c1)Cl)NC2=[NH+]CCN2)Cl
1
0
c1cc(c(c(c1)Cl)SC(CCc2ccc(cc2)Cl)Cn3ccnc3)Cl
1
0
c1cc(c(c(c1)F)Cn2cc(nn2)C(=O)N)F
1
0
c1cc(c(c2c1[NH+]=C3NC(=O)CN3C2)Cl)Cl
1
0
c1cc(c(c2c1nccn2)Br)NC3=[NH+]CCN3
1
0
c1cc(c(c2c1nsn2)NC3=[NH+]CCN3)Cl
1
0
c1cc(c(cc1/N=N/c2ccc(c(c2)C(=O)[O-])O)C(=O)[O-])O
1
0
c1cc(c(cc1[C@H](C[NH3+])O)O)O
1
0
c1cc(c(cc1[N+](=O)[O-])Cl)NC(=O)c2cc(ccc2O)Cl
1
0
c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])C(=O)[C-]2C(=O)CCCC2=O
1
0
c1cc(c(cc1C(=O)Nc2c(cncc2Cl)Cl)OCC3CC3)OC(F)F
1
0
c1cc(c(cc1c2ccc(cc2F)F)C(=O)[O-])O
1
0
c1cc(c(cc1C[C@@H](C(=O)[O-])[NH3+])O)O
1
0
c1cc(c(cc1CC[NH3+])O)O
1
0
c1cc(c(cc1Cl)Cl)C(Cn2ccnc2)OCc3ccsc3Cl
1
0
C1=CC(=C(C=C1Cl)Cl)C(=O)NS(=O)(=O)C2=CC=C(S2)Br
0
1
c1cc(c(cc1Cl)Cl)CO/N=C(/Cn2ccnc2)\c3ccc(cc3Cl)Cl
1
0
c1cc(c(cc1Cl)Cl)COC(Cn2ccnc2)c3ccc(cc3Cl)Cl
1
0
c1cc(c(cc1Cl)O)Oc2ccc(cc2Cl)Cl
1
0
c1cc(c(cc1F)F)C(Cn2cncn2)(Cn3cncn3)O
1
0
c1cc(c(cc1F)F)n2cc(c(=O)c3c2nc(c(c3)F)N4C[C@@H]5[C@H](C4)[C@H]5[NH3+])C(=O)[O-]
1
0
c1cc(c(cc1N)C(=O)[O-])O
1
0
c1cc(c(cc1N)O)C(=O)[O-]
1
0
c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)[O-])[NH3+])I)I)O
1
0
c1cc(c(cc1OCC(F)(F)F)C(=O)NCC2CCCC[NH2+]2)OCC(F)(F)F
1
0
C1CC(C1)(C(=O)O)C(=O)O.N.N.[Pt]
0
1
c1cc(c2c(c1NCC[NH2+]CCO)C(=O)c3c(ccc(c3C2=O)[O-])[O-])NCC[NH2+]CCO
1
0
C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO
0
1
c1cc(c2c3c1C[C@@H]4[C@]5([C@]3(CC[NH+]4CC6CC6)[C@@H](O2)C(=O)CC5)O)O
1
0
c1cc(c2c3c1C[C@@H]4[C@]5([C@]3(CC[NH+]4CC6CCC6)[C@@H](O2)[C@H](CC5)O)O)O
1
0
c1cc(cc(c1)[131I])C[NH+]=C(N)N
1
0
c1cc(ccc1[C@@H]2[C@H](C(=O)N2c3ccc(cc3)F)CC[C@@H](c4ccc(cc4)F)O)O
1
0
c1cc(ccc1[C@@H]2CC[NH2+]C[C@H]2COc3ccc4c(c3)OCO4)F
1
0
c1cc(ccc1[C@H]([C@@H](CO)NC(=O)[C-](Cl)Cl)O)[N+](=O)[O-]
1
0
c1cc(ccc1[C@H]([C@@H](COC(=O)CCC(=O)[O-])NC(=O)[C-](Cl)Cl)O)[N+](=O)[O-]
1
0
C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3
1
1
c1cc(ccc1C(CC(=O)[O-])C[NH3+])Cl
1
0
c1cc(ccc1C(=O)CCC[NH+]2CCC(CC2)(c3ccc(cc3)Cl)O)F
1
0
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
c1cc(ccc1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])NCc2cnc3c(n2)c(=O)nc([nH]3)N
1
0
c1cc(ccc1C(=O)NCC(=O)[O-])N
1
0
c1cc(ccc1C(=O)NCCC(=O)[O-])N/N=C\2/C=CC(=O)C(=C2)C(=O)[O-]
1
0
c1cc(ccc1c2c(c3ccc(cc3s2)O)C(=O)c4ccc(cc4)OCC[NH+]5CCCCC5)O
1
0
c1cc(ccc1C2C[NH2+]CCc3c2cc(c(c3Cl)O)O)O
1
0
c1cc(ccc1c2ccc(o2)/C=N/N3CC(=O)NC3=O)[N+](=O)[O-]
1
0
c1cc(ccc1C[C@@H](C(=O)[O-])[NH3+])N(CCCl)CCCl
1
0
c1cc(ccc1C[C@@H](C(=O)[O-])[NH3+])O
1
0
c1cc(ccc1C[NH+]2CCCNCC[NH2+]CCCNCC2)C[NH+]3CCCNCC[NH2+]CCCNCC3
1
0
c1cc(ccc1C[NH3+])S(=O)(=O)N
1
0
c1cc(ccc1CCc2c[nH]c3c2c(=O)nc([nH]3)N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]
1
0
C1=CC(=CC=C1CCC2=CNC3=C2C(=O)N=C(N3)N)C(=O)N[C@@H](CCC(=O)O)C(=O)O
0
1
c1cc(ccc1CCCC(=O)[O-])N(CCCl)CCCl
1
0
c1cc(ccc1CCCC[NH2+]C[C@@H](c2ccc(c(c2)O)O)O)O
1
0
c1cc(ccc1COC(Cn2ccnc2)c3ccc(cc3Cl)Cl)Cl
1
0
c1cc(ccc1CSC(Cn2ccnc2)c3ccc(cc3Cl)Cl)Cl
1
0
c1cc(ccc1N)S(=O)(=O)c2ccc(cc2)N
1
0