smiles
stringlengths 2
339
| FDA_APPROVED
int64 0
1
| CT_TOX
int64 0
1
|
|---|---|---|
C(=O)(N)N | 1 | 0 |
C(=O)(N)NO | 1 | 0 |
C(OC(C(F)(F)F)C(F)(F)F)F | 1 | 0 |
C[C@@H]([NH2+]CC(C[NH2+][C@@H](/C(=N/O)/C)C)(C)C)/C(=N/O)/C | 1 | 0 |
C[N+](C)(C)C[C@@H](CC(=O)[O-])O | 1 | 0 |
C[N+](C)(C)CC(=O)[O-] | 1 | 0 |
C[N+](C)(C)CCCCCC[NH2+]CC=C | 1 | 0 |
C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C | 1 | 0 |
C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C | 1 | 0 |
C[N+](C)(C)CCOC(=O)N | 1 | 0 |
C[NH+](CCCl)CCCl | 1 | 0 |
C[NH2+]C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O | 1 | 0 |
CC(C(=O)[O-])O | 1 | 0 |
CC(C(=O)NCC(=O)[O-])S | 1 | 0 |
CC(C)([C@H](C(=O)[O-])[NH3+])S | 1 | 0 |
CC(C)(CO)[C@H](C(=O)NCCC(=O)[O-])O | 1 | 0 |
CC(C)(CO)[C@H](C(=O)NCCCO)O | 1 | 0 |
CC(C)C[C@@H](CC(=O)[O-])C[NH3+] | 1 | 0 |
CC(C)O | 1 | 0 |
CC(C)OP(=O)(OC(C)C)F | 1 | 0 |
CC(C[N+](C)(C)C)OC(=O)C | 1 | 0 |
CC(C[N+](C)(C)C)OC(=O)N | 1 | 0 |
CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-] | 1 | 0 |
CC(=O)[O-] | 1 | 0 |
CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCC[NH3+])O)O)O | 1 | 0 |
CC(=O)N[C@@H](CS)C(=O)[O-] | 1 | 0 |
CC(=O)NCCCS(=O)(=O)[O-] | 1 | 0 |
CC(=O)NO | 1 | 0 |
CC(=O)OCC[N+](C)(C)C | 1 | 0 |
CC[C@@H](CO)[NH2+]CCN[C@@H](CC)CO | 1 | 0 |
CCC(/C=C/Cl)(C#C)O | 1 | 0 |
CCC(C)C(C)(COC(=O)N)COC(=O)N | 1 | 0 |
C=CC(CCC(=O)[O-])[NH3+] | 1 | 0 |
CCCC(C)(COC(=O)N)COC(=O)N | 1 | 0 |
CCCC(C)(COC(=O)N)COC(=O)NC(C)C | 1 | 0 |
CCCC(CCC)C(=O)[O-] | 1 | 0 |
CCCCC[NH+](C)CCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-] | 1 | 0 |
CCCCCCCC(=O)OCC(CO)O | 1 | 0 |
CCCCCCCC/C=C\CCCCCCCC(=O)[O-] | 1 | 0 |
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC | 1 | 0 |
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC | 1 | 0 |
CCCCCCCCCCCCCCCCCCCCCCO | 1 | 0 |
CCCCCCCCCCCCCCCCO | 1 | 0 |
CCCCCCCCCCCCCCOS(=O)(=O)[O-] | 1 | 0 |
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO | 1 | 0 |
CCCCCCOC(=O)CCC(=O)C[NH3+] | 1 | 0 |
CCN(CC)C(=S)SSC(=S)N(CC)CC | 1 | 0 |
CCO | 1 | 0 |
CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC | 1 | 0 |
CCOCCP(CCOCC)CCP(CCOCC)CCOCC | 1 | 0 |
CCOP(=O)(OCC)SCC[N+](C)(C)C | 1 | 0 |
Cl[201Tl] | 1 | 0 |
Cl[Cr](Cl)Cl | 1 | 0 |
Cl[Cu]Cl | 1 | 0 |
Cl[Mn]Cl | 1 | 0 |
Cl[Zn]Cl | 1 | 0 |
CN(C)C(=[NH2+])NC(=[NH2+])N | 1 | 0 |
CNC(=O)C[NH+](CCN(CCN(CC(=O)NC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-] | 1 | 0 |
CO[Si](C)(C)O[Si](C)(C)C | 1 | 0 |
COC(C(Cl)Cl)(F)F | 1 | 0 |
COC(CNC(=O)N)C[Hg]Cl | 1 | 0 |
COC(=O)CCC(=O)C[NH3+] | 1 | 0 |
COCCNC(=O)C[NH+](CCN(CCN(CC(=O)NCCOC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-] | 1 | 0 |
COCCO | 1 | 0 |
CS(=O)C | 1 | 0 |
II | 1 | 0 |
N(=O)[O-] | 1 | 0 |
O[32P](=O)([O-])[O-] | 1 | 0 |
O=[Al]O[Al]=O | 1 | 0 |
O[Si](=O)O | 1 | 0 |
O=[Ti]=O | 1 | 0 |
O=[Zn] | 1 | 0 |
OCl(=O)(=O)=O | 1 | 0 |
S=[Se]=S | 1 | 0 |
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C(C)(C)C)O)C)O)F)C)F | 1 | 0 |
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@H]1C(=O)COC(=O)C(C)(C)C)C)O)Cl)C)F | 1 | 0 |
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)O)C)F | 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@]1(C(=O)CO)O)C)O)F)C | 1 | 1 |
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COP(=O)([O-])[O-])O)C)O)F)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@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)CCC4=CC(=O)C=C[C@@]43C)F)O | 1 | 0 |
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)C[C@@H](C4=CC(=O)C=C[C@]34C)F)O | 1 | 0 |
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O | 1 | 1 |
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)CC(C)(C)C)O)CCC4=CC(=O)C=C[C@]34C)O | 1 | 0 |
C[C@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)OC(=O)C)C)O)F)C)F | 1 | 0 |
C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)O | 1 | 0 |
C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)C)OC(=O)C | 1 | 0 |
C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O | 1 | 0 |
C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)CCC(=O)[O-])O | 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@]1(C(=O)CO)O)C)O)F)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@]1(C(=O)COC(=O)C)O)C)O)F)C | 1 | 0 |
CCC(=O)[C@]1([C@@H](CC2[C@@]1(C[C@@H](C3C2CCC4=CC(=O)C=C[C@]34C)O)C)C)C | 1 | 0 |
CCC(=O)O[C@@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C)C(=O)SCF | 1 | 0 |
CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CCl | 1 | 0 |
CCC(=O)O[C@@]1([C@H](CC2C1(CC([C@]3(C2C[C@@H](C4=CC(=O)C=CC43C)F)F)O)C)C)C(=O)CCl | 1 | 0 |
CCC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2[C@@H](CC4=CC(=O)C=C[C@]34C)Cl)O)C)C)OC(=O)CC | 1 | 0 |
CCC(=O)OCC(=O)[C@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)Cl)O)C)C)OC(=O)CC | 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 |
CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C(=O)COC(=O)C | 1 | 0 |
CCCCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CO | 1 | 0 |