smiles
stringlengths 2
339
| FDA_APPROVED
int64 0
1
| CT_TOX
int64 0
1
|
|---|---|---|
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[N+]4(CCCCC4)C)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C | 1 | 0 |
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[NH+]4CCCCC4)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C | 1 | 0 |
CCC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)OC(=O)C)[NH+]5CCCCC5)C)C)[N+]6(CCCCC6)CC=C | 1 | 0 |
CC(C)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(=O)N)NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@@H]6CCC(=O)N6 | 0 | 1 |
CC(C)CC(C(=O)NC(CCC[NH+]=C(N)N)C(=O)N1CCCC1C(=O)NNC(=O)N)NC(=O)C(COC(C)(C)C)NC(=O)C(Cc2ccc(cc2)O)NC(=O)C(CO)NC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)C(Cc5cnc[nH]5)NC(=O)C6CCC(=O)N6 | 1 | 0 |
CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc3c[nH]c4c3cccc4)NC(=O)[C@H](Cc5cnc[nH]5)NC(=O)[C@@H]6CCC(=O)N6 | 1 | 0 |
CC(C)[NH2+]CC(COc1cccc2c1cc[nH]2)O | 1 | 0 |
CCCCCNC(=[NH2+])N/N=C/c1c[nH]c2c1cc(cc2)OC | 1 | 0 |
CNS(=O)(=O)Cc1ccc2c(c1)c(c[nH]2)CC[NH+](C)C | 1 | 0 |
C[NH+]1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc4c3cc(cc4)OC | 1 | 0 |
C[NH+]1CC[C@]23CCCC[C@H]2[C@H]1Cc4c3cc(cc4)O | 1 | 0 |
C=CC[NH+]1CC[C@]23CCCC[C@H]2[C@H]1Cc4c3cc(cc4)O | 1 | 0 |
C[N+]1(C2CCC1CC(C2)OC(=O)C(c3ccccc3)O)C | 1 | 0 |
C[NH+]1[C@@H]2CC[C@H]1C[C@H](C2)OC(=O)C(CO)c3ccccc3 | 1 | 0 |
CC(C)[N+]1([C@@H]2CC[C@@H]1CC(C2)OC(=O)C(CO)c3ccccc3)C | 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](CC(=O)N)NC(=O)[C@H](Cc2ccc(cc2)O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc3cccnc3)NC(=O)[C@@H](Cc4ccc(cc4)Cl)NC(=O)[C@@H](Cc5ccc6ccccc6c5)NC(=O)C | 1 | 0 |
C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(=O)N)NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc3cccnc3)NC(=O)[C@@H](Cc4ccc(cc4)Cl)NC(=O)[C@@H](Cc5ccc6ccccc6c5)NC(=O)C | 1 | 0 |
CCNC(=[NH+]CCCC[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCC[NH+]=C(NCC)NCC)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N)NC(=O)[C@H](Cc2ccc(cc2)O)NC(=O)[C@H](CO)NC(=O)[C@@H](Cc3cccnc3)NC(=O)[C@@H](Cc4ccc(cc4)Cl)NC(=O)[C@@H](Cc5ccc6ccccc6c5)NC(=O)C)NCC | 1 | 0 |
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O | 1 | 0 |
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)O)O | 1 | 0 |
C[C@@H]1[C@H]([C@H](C[C@@H](O1)OC2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)OC4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)OC(=O)C)O | 1 | 0 |
C[C@@H]([C@@H](c1ccc(cc1)O)O)[NH2+]CCc2ccc(cc2)O | 1 | 0 |
C[C@H](Cc1ccc(cc1)OC)[NH2+]C[C@@H](c2ccc(c(c2)NC=O)O)O | 1 | 0 |
CC(Cc1ccc(cc1)OC)[NH2+]CC(c2ccc(c(c2)NC=O)O)O | 1 | 0 |
c1cnc(nc1)[N-]S(=O)(=O)c2ccc(cc2)N | 1 | 0 |
Cc1ccnc(n1)[N-]S(=O)(=O)c2ccc(cc2)N | 1 | 0 |
COc1cnc(nc1)[N-]S(=O)(=O)c2ccc(cc2)N | 1 | 0 |
c1ccc(cc1)COc2ccc(cc2)O | 1 | 0 |
C[NH2+]CCC(c1ccccc1)Oc2ccc(cc2)C(F)(F)F | 1 | 0 |
Cc1ccccc1O[C@H](CC[NH2+]C)c2ccccc2 | 1 | 0 |
c1ccc(cc1)CC[C@@H](C(=O)[O-])[NH2+][C@@H](CCCC[NH3+])C(=O)N2CCC[C@H]2C(=O)[O-] | 1 | 0 |
C[C@@H](C(=O)N1CCC[C@H]1C(=O)[O-])[NH2+][C@@H](CCc2ccccc2)C(=O)[O-] | 1 | 0 |
CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N2CCC[C@H]2C(=O)[O-] | 1 | 0 |
c1ccc(cc1)C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSCCC(=O)N[C@H](C(=O)N2)Cc3ccc(cc3)O)C(=O)N4CCC[C@H]4C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N | 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)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(CCCC[NH3+])C(=O)NCC(=O)N)CC(=O)N)CCC(=O)N | 1 | 0 |
c1ccc(cc1)C2=NCc3nncn3-c4c2cc(cc4)Cl | 1 | 0 |
Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4)Cl | 1 | 0 |
Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4Cl)Cl | 1 | 0 |
c1ccc(cc1)C2(CC[NH+](CC2)CCC(C#N)(c3ccccc3)c4ccccc4)C(=O)[O-] | 1 | 0 |
CCOC(=O)C1(CC[NH+](CC1)CCC(C#N)(c2ccccc2)c3ccccc3)c4ccccc4 | 1 | 0 |
CN(C)C(=O)C(CC[NH+]1CCC(CC1)(c2ccc(cc2)Cl)O)(c3ccccc3)c4ccccc4 | 1 | 0 |
c1ccc(c(c1)CC(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSc4nnnn4CC(=O)[O-])C(=O)[O-])C[NH3+] | 1 | 0 |
c1ccc(cc1)[C@H](C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSc4nnnn4CS(=O)(=O)[O-])C(=O)[O-])O | 1 | 0 |
Cn1c(nnn1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@@H](c4ccccc4)O)SC2)C(=O)[O-] | 1 | 0 |
c1ccc(c(c1)CC(=O)[O-])Nc2c(cccc2Cl)Cl | 1 | 0 |
Cc1ccc(c(c1Cl)Nc2ccccc2C(=O)[O-])Cl | 1 | 0 |
Cc1cccc(c1C)Nc2ccccc2C(=O)[O-] | 1 | 0 |
c1cc(oc1/C=N/NC(=O)N)[N+](=O)[O-] | 1 | 0 |
C[NH2+]/C(=C\[N+](=O)[O-])/NCCSCc1ccc(o1)C[NH+](C)C | 1 | 0 |
CN/C(=C\[N+](=O)[O-])/[NH2+]CCSCc1ccc(o1)C[NH+](C)C | 1 | 0 |
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)N | 0 | 1 |
C1CC(=O)NC(=O)C1N2C(=O)C3=CC=CC=C3C2=O | 0 | 1 |
c1ccc2c(c1)C(=O)N(C2=O)C3CCC(=O)NC3=O | 1 | 0 |
C1C2CC3CC1CC(C2)(C3)[NH3+] | 1 | 0 |
CC(C12CC3CC(C1)CC(C3)C2)[NH3+] | 1 | 0 |
CC12CC3CC(C1)(CC(C3)(C2)[NH3+])C | 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 |
C1=C(C(=O)NC(=O)N1)F | 0 | 1 |
C1[C@@H]([C@H](O[C@H]1N2C=NC(=NC2=O)N)CO)O | 0 | 1 |
c1nc(nc(=O)n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N | 1 | 0 |
c1nc(nc(=O)n1[C@H]2C[C@@H]([C@H](O2)CO)O)N | 1 | 0 |
C1[C@@H]([C@H]([C@@H]([C@H]([NH+]1CCO)CO)O)O)O | 1 | 0 |
CCCC[NH+]1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O | 1 | 0 |
CCCCCCCCC[NH+]1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O | 1 | 0 |
C1[C@@H]([C@@H]2[C@H](O1)[C@@H](CO2)O[N+](=O)[O-])O | 1 | 0 |
C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O)O | 1 | 0 |
C1[C@H]([C@@H]2[C@H](O1)[C@H](CO2)O[N+](=O)[O-])O[N+](=O)[O-] | 1 | 0 |
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)F)O)O)O | 1 | 0 |
CCP(=[Au]S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)(CC)CC | 1 | 0 |
CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O)N=O | 1 | 0 |
CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl | 0 | 1 |
CS(=O)(=O)CCNCc1ccc(o1)c2ccc3c(c2)c(ncn3)Nc4ccc(c(c4)Cl)OCc5cccc(c5)F | 1 | 0 |
COc1ccc2c(c1)c(ccn2)[C@@H]([C@H]3C[C@@H]4CC[NH+]3C[C@@H]4C=C)O | 1 | 0 |
COc1ccc2c(c1)c(ccn2)[C@H]([C@@H]3C[C@@H]4CC[NH+]3C[C@@H]4C=C)O | 1 | 0 |
COc1cc(cc(c1OC)OC)C(=O)O[C@@H]2C[C@@H]3C[NH+]4CCc5c6ccccc6[nH]c5[C@H]4C[C@@H]3[C@@H]([C@H]2OC)C(=O)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 |
COC(=O)[C@H](c1ccccc1)[C@H]2CCCC[NH2+]2 | 1 | 0 |
COC(=O)C(c1ccccc1)C2CCCC[NH2+]2 | 1 | 0 |
CNC(=O)c1cc(ccn1)Oc2ccc(cc2)NC(=O)Nc3ccc(c(c3)C(F)(F)F)Cl | 1 | 0 |
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 |
CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3 | 0 | 1 |
CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3.C(=C\C(=O)O)\C(=O)O | 0 | 1 |
CN(Cc1cnc2c(n1)c(nc(n2)N)N)c3ccc(cc3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] | 1 | 0 |
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O | 0 | 1 |
CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N2Cc3cc(c(cc3C[C@H]2C(=O)[O-])OC)OC | 1 | 0 |
CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N2Cc3ccccc3C[C@H]2C(=O)[O-] | 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 |
CCN(CC)c1ccc(cc1)C(=C2C=CC(=[N+](CC)CC)C=C2)c3cc(ccc3S(=O)(=O)[O-])S(=O)(=O)[O-] | 1 | 0 |
CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C | 1 | 0 |
CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=NC=C(C=C23)C4=CC=C(C=C4)Cl)F | 0 | 1 |
CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c2cc(cn3)c4ccc(cc4)Cl)F | 1 | 0 |
CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)[O-])O)O)O | 1 | 0 |
CCCCCCCC(=O)CC[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O)OC(C)C)O)O | 1 | 0 |
CCCCc1c(c2cc(ccc2o1)NS(=O)(=O)C)C(=O)c3ccc(cc3)OCCC[NH+](CCCC)CCCC | 1 | 0 |
CCCCc1c(c2ccccc2o1)C(=O)c3cc(c(c(c3)I)OCC[NH+](CC)CC)I | 1 | 0 |
CCC1(CCC(=O)NC1=O)c2ccc(cc2)N | 1 | 0 |
CCC1(CCC(=O)NC1=O)c2ccccc2 | 1 | 0 |