smiles
stringlengths 2
339
| FDA_APPROVED
int64 0
1
| CT_TOX
int64 0
1
|
|---|---|---|
CC1C(OCC[NH2+]1)c2ccccc2 | 1 | 0 |
Cc1c(=O)c2cccc(c2oc1c3ccccc3)C(=O)OCC[NH+]4CCCCC4 | 1 | 0 |
Cc1c(noc1N(C(=O)C)S(=O)(=O)c2ccc(cc2)N)C | 1 | 0 |
Cc1c(noc1[N-]S(=O)(=O)c2ccc(cc2)N)C | 1 | 0 |
Cc1c(nc[nH]1)CN2CCc3c(c4ccccc4n3C)C2=O | 1 | 0 |
Cc1c(nc(nc1N)[C@H](CC(=O)N)[NH2+]C[C@@H](C(=O)N)N)C(=O)N[C@@H]([C@H](c2c[nH]cn2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCC[S+](C)C)O | 1 | 0 |
CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)[NH3+])SC1)C(=O)[O-] | 1 | 0 |
Cc1c(cno1)C(=O)Nc2ccc(cc2)C(F)(F)F | 1 | 0 |
Cc1c(cccc1O)C(=O)N[C@@H](CSc2ccccc2)[C@@H](C[NH+]3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O | 1 | 0 |
Cc1c(ccc2c1oc(=O)c(c2[O-])NC(=O)c3ccc(c(c3)CC=C(C)C)O)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)OC(=O)N)O | 1 | 0 |
Cc1c(ccc2c1c(nc(n2)N)N)CNc3cc(c(c(c3)OC)OC)OC | 1 | 0 |
Cc1c(ccc(c1)c2cc(c(cc2)N/N=C\3/C(=O)c4c(cc(cc4C=C3S(=O)(=O)[O-])S(=O)(=O)[O-])N)C)N/N=C\5/C(=O)c6c(cc(cc6C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])N | 1 | 0 |
Cc1c(cc2cc3c(c(c2c1O)[O-])C(=O)[C@H]([C@@H](C3)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O[C@H]4C[C@H]([C@@H]([C@H](O4)C)O)O[C@H]5C[C@H]([C@H]([C@H](O5)C)O)O[C@H]6C[C@]([C@@H]([C@H](O6)C)O)(C)O)O[C@H]7C[C@H]([C@@H]([C@H](O7)C)O)O[C@H]8C[C@H]([C@@H]([C@H](O8)C)O)O | 1 | 0 |
CC1=C(C=C(C=C1)C(=O)NC2=CC(=C(C=C2)CN3CCN(CC3)C)C(F)(F)F)C#CC4=CN=C5N4N=CC=C5 | 0 | 1 |
CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)/C=C/C(=O)NO | 0 | 1 |
Cc1c(c2cc(ccc2n1C(=O)c3ccc(cc3)Cl)OC)CC(=O)[O-] | 1 | 0 |
Cc1c(c2c3c4c1O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)NC(=C5C3=NC6([NH2+]5)CC[NH+](CC6)CC(C)C)C2=O)/C)C)O)C)O)C)OC(=O)C)C)OC)C)[O-] | 1 | 0 |
Cc1c(c2c3c4c1O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)Nc(c2O)c(c3O)/C=N/N5CC[NH+](CC5)C6CCCC6)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O | 1 | 0 |
Cc1c(c2c3c4c1O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)Nc(c2O)c(c3O)/C=N/N5CC[NH+](CC5)C)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O | 1 | 0 |
Cc1c(c2c(c(c1O)C)CCC(O2)(C)COc3ccc(cc3)CC4C(=O)[N-]C(=O)S4)C | 1 | 0 |
CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F | 0 | 1 |
CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)C=C(C)C)C/C=C/C=C | 1 | 0 |
CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)N | 0 | 1 |
CC1=C(C(=O)C2=C(C1=O)[NH+]3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)[NH3+] | 1 | 0 |
Cc1c(c(no1)c2ccccc2)c3ccc(cc3)S(=O)(=O)N | 1 | 0 |
CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=NC(=NC(=C3)N4CCN(CC4)CCO)C | 0 | 1 |
CC1=C(C(=CC=C1)C)N(CC(=O)NC2=CC=C(C=C2)C3=NOC=N3)C(=O)C4CCS(=O)(=O)CC4 | 0 | 1 |
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C | 1 | 0 |
Cc1c(c(c(cn1)COP(=O)([O-])[O-])C[NH+](CCN(Cc2c(cnc(c2O)C)COP(=O)([O-])[O-])CC(=O)[O-])CC(=O)[O-])O | 1 | 0 |
CC1=C(C(=C(C2=C1COC2=O)O)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)OC | 0 | 1 |
CC1=C(C(C(=C(N1)C)C(=O)OCC[NH+](C)Cc2ccccc2)c3cccc(c3)[N+](=O)[O-])C(=O)OC | 1 | 0 |
CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)c2cccc3c2non3)C(=O)OC | 1 | 0 |
Cc1[nH]c2c(n1)-c3ccccc3N(CC2)C(=O)c4ccc(cc4)NC(=O)c5ccccc5c6ccccc6 | 1 | 0 |
Cc1[nH+]cc2n1-c3ccc(cc3C(=NC2)c4ccccc4F)Cl | 1 | 0 |
C=C1[C@H](C[C@@H]([C@H]1CO)O)n2cnc3c2nc([nH]c3=O)N | 1 | 0 |
CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)N)C | 1 | 0 |
CC1(CC(C1)C2=NC(=C3N2C=CN=C3N)C4=CC5=C(C=C4)C=CC(=N5)C6=CC=CC=C6)O | 0 | 1 |
CC1(C[C@@H]1C(=O)N/C(=C\CCCCSC[C@@H](C(=O)[O-])[NH3+])/C(=O)[O-])C | 1 | 0 |
CC1(C2CCC(C2)C1(C)[NH2+]C)C | 1 | 0 |
CC1(C2(C(=O)/C(=C\c3ccc(cc3)/C=C/4\C(=O)C5(C(C4CC5)(C)C)CS(=O)(=O)[O-])/C1CC2)CS(=O)(=O)[O-])C | 1 | 0 |
CC1(C(=O)N(C(=O)N1)c2ccc(c(c2)C(F)(F)F)[N+](=O)[O-])C | 1 | 0 |
CC1(C(C1C(=O)OCc2cccc(c2)Oc3ccccc3)C=C(Cl)Cl)C | 1 | 0 |
CC1(C(=C)N(C2=CC=CC=C21)CCCCCC(=O)O)C | 0 | 1 |
CC1(C([NH2+]C(S1)C(C(=O)NCCCCCC(=O)[O-])NC(=O)Cc2ccccc2)C(=O)[O-])C | 1 | 0 |
CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCC3)C(=O)C(=O)N)C | 1 | 0 |
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)COc3ccccc3)C(=O)[O-])C | 1 | 0 |
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)c3c(cccc3OC)OC)C(=O)[O-])C | 1 | 0 |
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3(CCCCC3)[NH3+])C(=O)[O-])C | 1 | 0 |
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccsc3)C(=O)[O-])C(=O)[O-])C | 1 | 0 |
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)NC(=O)N4CCNC4=O)C(=O)[O-])C | 1 | 0 |
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N3C(=O)[C@H]([NH2+]C3(C)C)c4ccccc4)C(=O)[O-])C | 1 | 0 |
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)/[NH+]=C/N3CCCCCC3)C(=O)[O-])C | 1 | 0 |
CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)[O-])C | 1 | 0 |
CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C | 1 | 0 |
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CSc3ccncc3)SC1)C(=O)[O-] | 1 | 0 |
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O | 1 | 0 |
CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3CCC5=CC(=O)C=C[C@@]54C)F)O)C)OC6(O2)CCCC6 | 1 | 0 |
CC(=O)Oc1ccccc1C(=O)Nc2ncc(s2)[N+](=O)[O-] | 1 | 0 |
CC(=O)Oc1ccc(cc1)C(c2ccc(cc2)OC(=O)C)c3ccccn3 | 1 | 0 |
CC(=O)Oc1cc2c(s1)CC[NH+](C2)C(c3ccccc3F)C(=O)C4CC4 | 1 | 0 |
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CC[N+](CC4)(C)C)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)N6CC[N+](CC6)(C)C)C | 1 | 0 |
CC(=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)O)[NH+]5CCOCC5)C)C)[N+]6(CCCC6)CC=C | 1 | 0 |
CC(=O)O[C@@H]1[C@@H](Sc2ccccc2N(C1=O)CC[NH+](C)C)c3ccc(cc3)OC | 1 | 0 |
CC(=O)NC[C@H]1CN(C(=O)O1)c2ccc(c(c2)F)N3CCOCC3 | 1 | 0 |
CC(=O)Nc1nnc(s1)S(=O)(=O)N | 1 | 0 |
CC(=O)Nc1c(c(c(c(c1I)N(C)C(=O)C)I)C(=O)N[C@@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)I | 1 | 0 |
CC(=O)N[C@H]1CCc2cc(c(c(c2-c3c1cc(=O)c(cc3)OC)OC)OC)OC | 1 | 0 |
CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)[O-])[NH+]=C(N)N | 1 | 0 |
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)OS(=O)(=O)[O-])O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O | 1 | 0 |
CC(=O)N(CC(CN(c1c(c(c(c(c1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)C)O)c2c(c(c(c(c2I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I | 1 | 0 |
CC(=O)N(C)c1c(c(c(c(c1I)C(=O)NCC(=O)Nc2c(c(c(c(c2I)C(=O)[O-])I)C(=O)NCCO)I)I)C(=O)NC)I | 1 | 0 |
CC(=O)c1ccc2c(c1)N(c3ccccc3S2)CCC[NH+]4CCC(CC4)CCO | 1 | 0 |
CC(=O)c1ccc(cc1)S(=O)(=O)[N-]C(=O)NC2CCCCC2 | 1 | 0 |
CC(=O)c1ccc(c(c1)OC)OCCC[NH+]2CCC(CC2)c3c4ccc(cc4on3)F | 1 | 0 |
CC(=O)/N=c\1/n(nc(s1)S(=O)(=O)N)C | 1 | 0 |
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O | 1 | 0 |
CC(COc1ccccc1)[NH+](CCCl)Cc2ccccc2 | 1 | 0 |
CC(Cc1ccccc1)[NH+](C)Cc2ccccc2 | 1 | 0 |
CC(Cc1ccc2c(c1)OCO2)[NH2+]CC(c3ccc(c(c3)O)O)O | 1 | 0 |
CC(C[NH2+]C1CCCCC1)OC(=O)c2ccccc2 | 1 | 0 |
CC(c1ccc(cc1)C(=O)c2cccs2)C(=O)[O-] | 1 | 0 |
CC(c1cc2ccccc2s1)N(C(=O)N)O | 1 | 0 |
CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCC[NH3+])Cc2c[nH]c3c2cccc3)Cc4ccccc4)NC(=O)C(Cc5ccccc5)[NH3+])C(=O)NC(CO)C(C)O)O | 1 | 0 |
CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1CC[C@H](CCc2ccccc2)O)O)O | 1 | 0 |
CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](COc2cccc(c2)C(F)(F)F)O)O)O | 1 | 0 |
CC(C)Nc1cccnc1N2CCN(CC2)C(=O)c3cc4cc(ccc4[nH]3)NS(=O)(=O)C | 1 | 0 |
CC(C)n1c2ccccc2c(c1/C=C/[C@@H](C[C@@H](CC(=O)[O-])O)O)c3ccc(cc3)F | 1 | 0 |