smiles
stringlengths 2
339
| FDA_APPROVED
int64 0
1
| CT_TOX
int64 0
1
|
|---|---|---|
B([C@H](CC(C)C)NC(=O)CNC(=O)C1=C(C=CC(=C1)Cl)Cl)(O)O | 0 | 1 |
C(CO)N(c1c(c(c(c(c1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)CO | 1 | 0 |
c1c(c(cc(c1Cl)Cl)Cl)OCC#CI | 1 | 0 |
c1c(cc(c(c1NC(=O)C(=O)[O-])Cl)NC(=O)C(=O)[O-])C#N | 1 | 0 |
c1c(cc(c(c1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N | 1 | 0 |
c1cc(c(c(c1)Cl)CC(=O)[NH+]=C(N)N)Cl | 1 | 0 |
c1cc(c(cc1[C@H](C[NH3+])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(cc1N)C(=O)[O-])O | 1 | 0 |
c1cc(c(cc1N)O)C(=O)[O-] | 1 | 0 |
c1cc(cc(c1)[131I])C[NH+]=C(N)N | 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 |
c1cc(ccc1C(CC(=O)[O-])C[NH3+])Cl | 1 | 0 |
c1cc(ccc1C(=O)NCC(=O)[O-])N | 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[NH3+])S(=O)(=O)N | 1 | 0 |
c1cc(ccc1CCCC(=O)[O-])N(CCCl)CCCl | 1 | 0 |
c1cc(ccc1N)S(=O)(=O)N | 1 | 0 |
c1cc(ccc1O)O | 1 | 0 |
c1cc(ccc1OCC(COC(=O)N)O)Cl | 1 | 0 |
c1cc(ccc1SC(P(=O)([O-])[O-])P(=O)([O-])[O-])Cl | 1 | 0 |
c1ccc(cc1)C(COC(=O)N)COC(=O)N | 1 | 0 |
c1ccc(cc1)C(=O)[O-] | 1 | 0 |
c1ccc(cc1)C(=O)NCC(=O)[O-] | 1 | 0 |
c1ccc(cc1)CC(=O)[O-] | 1 | 0 |
c1ccc(cc1)CC(=O)NC(=O)N | 1 | 0 |
c1ccc(cc1)CCCC(=O)[O-] | 1 | 0 |
c1ccc(cc1)CCNN | 1 | 0 |
c1ccc(cc1)COCC(C(=O)[O-])N(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-] | 1 | 0 |
C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO | 1 | 1 |
C[C@@H]([C@@H](c1ccc(c(c1)O)O)O)[NH3+] | 1 | 0 |
C[C@@H]([C@@H](c1cccc(c1)O)O)[NH3+] | 1 | 0 |
C[C@@H]([C@H](c1ccccc1)O)[NH2+]C | 1 | 0 |
C[C@@H](C(=O)Nc1c(c(c(c(c1I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I)O | 1 | 0 |
C[C@@H](Cc1ccccc1)[NH3+] | 1 | 0 |
C[C@@H](Cc1ccccc1)NC(=O)[C@H](CCCC[NH3+])[NH3+] | 1 | 0 |
C[C@](Cc1ccc(c(c1)O)O)(C(=O)[O-])[NH3+] | 1 | 0 |
C[C@](Cc1ccc(cc1)O)(C(=O)[O-])[NH3+] | 1 | 0 |
C[C@H]([C@H](c1ccccc1)O)[NH3+] | 1 | 0 |
C[C@H](Cc1ccccc1)[NH+](C)CC#C | 1 | 0 |
C[NH+](CC#C)Cc1ccccc1 | 1 | 0 |
C[NH2+]C[C@@H](c1ccc(c(c1)O)O)O | 1 | 0 |
C[NH2+]C[C@@H](c1cccc(c1)O)O | 1 | 0 |
CC(C(c1cc(ccc1OC)OC)O)[NH3+] | 1 | 0 |
CC(C(=O)c1cccc(c1)Cl)[NH2+]C(C)(C)C | 1 | 0 |
CC(C)(C)[NH2+]C[C@@H](c1ccc(c(c1)CO)O)O | 1 | 0 |
CC(C)(C)[NH2+]CC(c1cc(cc(c1)O)O)O | 1 | 0 |
CC(C)(C)[NH2+]CC(c1ccc(c(c1)CO)O)O | 1 | 0 |
CC(C)(C)C(=O)Oc1ccc(cc1OC(=O)C(C)(C)C)C(C[NH2+]C)O | 1 | 0 |
CC(C)(C)CC(C)(C)c1ccc(cc1)O | 1 | 0 |
CC(C)(Cc1ccc(cc1)Cl)[NH3+] | 1 | 0 |
CC(C)(Cc1ccccc1)[NH2+]C | 1 | 0 |
CC(C)(Cc1ccccc1)[NH3+] | 1 | 0 |
CC(C)/[NH+]=C(\N)/[NH+]=C(\N)/Nc1ccc(cc1)Cl | 1 | 0 |
CC(C)[C@@H](Cc1ccc(c(c1)OCCCOC)OC)C[C@@H]([C@H](C[C@@H](C(C)C)C(=O)NCC(C)(C)C(=O)N)O)[NH3+] | 1 | 0 |
CC(C)[NH2+]C(C)Cc1ccc(cc1)[123I] | 1 | 0 |
CC(C)[NH2+]CC(c1cc(cc(c1)O)O)O | 1 | 0 |
CC(C)[NH2+]CC(c1ccc(c(c1)O)O)O | 1 | 0 |
CC(C)[NH2+]CC(c1ccc(cc1)NS(=O)(=O)C)O | 1 | 0 |
CC(C)[NH2+]CC(COc1ccc(cc1)CC(=O)N)O | 1 | 0 |
CC(C)[NH2+]CC(COc1ccc(cc1)CCC(=O)OC)O | 1 | 0 |
CC(C)[NH2+]CC(COc1ccc(cc1)CCOC)O | 1 | 0 |
CC(C)[NH2+]CC(COc1ccc(cc1)COCCOC(C)C)O | 1 | 0 |
CC(C)[NH2+]CC(COc1ccccc1OCC=C)O | 1 | 0 |
CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-] | 1 | 0 |
CC(C)c1cccc(c1NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-])C(C)C | 1 | 0 |
CC(C)c1cccc(c1O)C(C)C | 1 | 0 |
CC(C)c1cccc(c1OCOP(=O)([O-])[O-])C(C)C | 1 | 0 |
CC(C)Cc1ccc(cc1)C(C)C(=O)[O-] | 1 | 0 |
CC(C)NC(=O)c1ccc(cc1)CNNC | 1 | 0 |
CC(Cc1ccc(cc1)O)[NH3+] | 1 | 0 |
CC(Cc1ccccc1)[NH2+]C | 1 | 0 |
CC(Cc1ccccc1)[NH3+] | 1 | 0 |
CC(CN(c1c(cc(c(c1I)N)I)I)C(=O)C)C(=O)[O-] | 1 | 0 |
CC(=O)[N-]S(=O)(=O)c1ccc(cc1)N | 1 | 0 |
CC(=O)N(CC(CO)O)c1c(c(c(c(c1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I | 1 | 0 |
CC(=O)N(CC(CO)O)c1c(c(c(c(c1I)C(=O)NCC(CO)O)I)C(=O)NCCO)I | 1 | 0 |
CC(=O)N[C@H](COC)C(=O)NCc1ccccc1 | 1 | 0 |
CC(=O)Nc1c(c(c(c(c1I)C(=O)[O-])I)C(=O)NC)I | 1 | 0 |
CC(=O)Nc1c(c(c(c(c1I)N(C)C(=O)C)I)C(=O)[O-])I | 1 | 0 |
CC(=O)Nc1c(c(c(c(c1I)NC(=O)C)I)C(=O)[O-])I | 1 | 0 |
CC(=O)Nc1c(cc(c(c1I)C(=O)[O-])I)I | 1 | 0 |
CC(=O)Nc1ccc(cc1)O | 1 | 0 |
CC(=O)NCc1c(c(c(c(c1I)NC(=O)C)I)C(=O)[O-])I | 1 | 0 |
CC(=O)Oc1ccccc1C(=O)[O-] | 1 | 0 |
CC(=O)OC1=CC=CC=C1C(=O)O | 0 | 1 |
Cc1c(c(c(c(c1C(=O)[O-])I)NC(=O)C)I)C(=O)NC | 1 | 0 |
Cc1cc(c(c(c1/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C)C)C)OC | 1 | 0 |
Cc1cc(c(c(c1NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-])C)Br)C | 1 | 0 |
Cc1cc(c(c(c1OC(=O)C)C)C)OCC(C[NH2+]C(C)C)O | 1 | 0 |
Cc1ccc(c(c1)OCCCC(C)(C)C(=O)[O-])C | 1 | 0 |
Cc1cccc(c1NC(=O)C(C)[NH3+])C | 1 | 0 |
Cc1cccc(c1NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-])C | 1 | 0 |
Cc1cccc(c1OCC(C)[NH3+])C | 1 | 0 |
CC[C@@H](c1cccc(c1)O)[C@@H](C)C[NH+](C)C | 1 | 0 |
CC[N+](C)(C)c1cccc(c1)O | 1 | 0 |
CC[N+](C)(C)Cc1ccccc1Br | 1 | 0 |
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