SMILES
stringlengths 3
400
| label
int64 0
1
|
|---|---|
C1=CC=CC2=C1N(CC3=C(C2)C=CC=C3)CCCNC | 1 |
C1=CC(=CC3=C1[N]2C(=CN=C2C)CN=C3C4=CC=CC=C4F)Cl | 1 |
C1=CC(=CC2=C1N(C(=O)N2)CCCN4CCC(C(C3=CC=C(F)C=C3)=O)CC4)Cl | 1 |
C1=C(OC)C(=CC2=C1C(=C(C)[NH]2)CCN4CCN(C3=CC=CC=C3OC)CC4)OC | 1 |
[C@]1([C@H](C1)CN)(C(=O)N(CC)CC)C2=CC=CC=C2.[H+].[Cl-] | 1 |
C1=CC(=CC2=C1C(=C([NH]2)C)C4CCN(CCCC(C3=CC=C(F)C=C3)=O)CC4)OC | 1 |
C1=NC=CN=C1N(C3CCN(CCC2=CC=CC=C2)CC3)C(C4=CC=CO4)=O | 1 |
C1=CN=C(C(=N1)N2CCCCC2)C | 1 |
C1=C(CC\C(CN)=C/F)C=CC(=C1)F | 1 |
C(C1=C(C)[NH]C3=C1C(C(CN2CCOCC2)CC3)=O)C | 1 |
[C@]3(C1=CC=CC=C1)(C(C2=C(C=CC=C2)CC3)=O)CCN(C)C | 1 |
C5CC(CN1CCC(C1)c2ccccc2)c4ccc3OCOc3c4C5 | 1 |
C1=C4C(=C2C(=C1)C=CC=C2)CC3CN(C)CC(C3(O4)O)C | 1 |
C(C1(C(NC(=O)NC1=O)=O)CC=C)C(C)(C)C | 1 |
C1=CC=CC=C1CN2C(CC(C2)CN)=O | 1 |
C1=CC=CC3=C1C(C2=CC=CC=C2)OCCN(C3)C | 1 |
[C@H]2(NC(=O)C1=C(OC)C=C(NC)C(=C1)Cl)[C@H](N(CC2)CC3=CC=CC=C3)C | 1 |
C2=C1C(=NN=C(CC1=CC(=C2OC)OC)C)C3=CC=C(N)C=C3 | 1 |
C1=CC(=C3C2=C1CC6C4C2(C(O3)C(CC4)OC(C5=CN=CC=C5)=O)CCN6C)OC | 1 |
C1=CC(=CC=C1C(CCCN2CC3CCC(C2)CC3)=O)F | 1 |
C1=CC(=C3C2=C1CC5C4C2(C(O3)C(O)C=C4)CCN5)OC | 1 |
C2=C(C(C1=CC=CC=C1)(CCN(C)C)C(CC)=O)C=CC=C2 | 1 |
C3=C(N(C2CCN(CCC1=CC=CC=C1)CC2)C(COC)=O)C(=CC=C3)F | 1 |
[C@@H]4(C1=CC=CC2=C1OCC2)C3=CC(=C(Cl)C=C3CCN(C4)C)O.CC(=O)O | 1 |
C1=C3C(=CC=C1)N=C2SC(=CC2=C(N3)N4CCN(CC4)C)C | 1 |
C1=CC=CC2=C1N(C3=C(C=C2)C=CC=C3)CCCN4CCN(CCO)CC4 | 1 |
O1CCCCC1C(=O)N | 1 |
[C@@]12(C3=C(NC(CN1C[C@H](O2)C)=O)C=CC(=C3)Cl)C4=CC=CC=C4 | 1 |
[C@]235[C@]([C@H](N(CC1CC1)CC2)CC4=C3C=C(O)C=C4)(CCCC5)O | 1 |
C1=CC=CC3=C1N(C2=C(C=CC=C2)[S]3(=O)=O)CC(CN(C)C)C | 1 |
C1=C(OC)C(=CC2=C1C(=C(C)[NH]2)CCN4CCN(C3=CC=CC=C3)CC4)OC | 1 |
C1=C(OC)C=CC3=C1N(C2=C(C=CC=C2)S3)CCC4N(CCCC4)C | 1 |
N(C(=O)C)C1=CC=C(O)C=C1 | 1 |
C(C)C1(C)C(=O)N(C(O1)=O)C | 1 |
[C@]12(C(=CC(C=C1)=O)[C@H](C[C@H]3[C@H]4[C@](C[C@@H]([C@H]23)O)([C@](C(=O)CO)(O)[C@@H](C4)C)C)F)C | 1 |
C1=C(NC(CC)=O)C=CC(=C1)O | 1 |
C1=CC=CC2=C1N(C(CO2)=O)CC(N)=O | 1 |
C1=NC2=C([N]1CCC(CO)CO)NC(=NC2=O)N | 1 |
CC(C)CCNCC2COc1ccccc1O2 | 1 |
C2C1=NN=N[N]1CCCC2 | 1 |
C1=C(C=CC3=C1N(CCCN2CCC(CC2)O)C4=C(S3)C=CC=C4)C#N | 1 |
C1=C(OC)C=CC3=C1N(C2=C(C=CC=C2)S3)CC(CN4CCC(O)CC4)C | 1 |
C2=C(C1=CC=CC=C1)ON=C2C(CN3CCCCC3)O | 1 |
CC(=O)OC(C1CCCCN1)c2ccccc2 | 1 |
C1=C(C(C(C)(C)O)(C)O)C=CC(=C1)Cl | 1 |
[C@H]2(C1=CC=CC=C1)[C@@H](N(CCO2)C)C | 1 |
[Cl].C1=CC=CC=C1CCNN | 1 |
C1=CC=CC=C1CC(NN)C | 1 |
C1=C(O)C=CC4=C1C35C(C(N(CCC2=CC=CC=C2)CC3)C4)CCCC5 | 1 |
C1=CC=CC3=C1C(C2=C(C=CC=C2)S3)=C4CCN(C)CC4 | 1 |
C3=C(C1(C(OCC)=O)CCN(CC1)CCCNC2=CC=CC=C2)C=CC=C3 | 1 |
C1=C(Cl)C=CC2=C1C(=NCC(N2CC#C)=O)C3=CC=CC=C3 | 1 |
C1=C([S](N(C)C)(=O)=O)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCC(CCO)CC4 | 1 |
C1=C(C=CC=C1)C(C2=CC=CC=C2)(C3NCCCC3)O | 1 |
C4Oc3ccc(CN1CCN(CC1)c2ncccn2)cc3O4 | 1 |
C1=CSC2=C1C(C3=C(CC2)C=CC=C3)=C4CCN(CC4)C | 1 |
C1=CC=CC2=C1N(C3=C(CC2)C=CC=C3)CCCN(C)C | 1 |
[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)CC[C@@]4(C(COC(C)=O)=O)O)C | 1 |
[C@]14([C@@](C(=O)COC(CCC(=O)[O-])=O)(CC[C@H]1[C@@H]3CCC2=CC(C=C[C@@]2([C@H]3[C@H](C4)O)C)=O)O)C.[Na+] | 1 |
C(C)CCC(=O)OC3(CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C)C(=O)CO | 1 |
C1=C2C(=C([N]1C)C)C(=NCC(N2)=O)C3=CC=CC=C3 | 1 |
C1=C(C(=CC=C1C#N)OC)C(NCCN3CCC(C(C2=CC=C(F)C=C2)=O)CC3)=O | 1 |
[C@@]23(F)C1(C(=CC(=O)C=C1)[C@@H](F)CC2C5C(CC3O)([C@]4(C(=O)COC(=O)CC)OC(O[C@@H]4C5)(C)C)C)C | 1 |
C1=CC=CC=C1C2CN(C(NCCC)=O)C(O2)=O | 1 |
C1=CC=CC2=C1N(C3=C(S2)C=CC=C3)CC(C)N(C)C | 1 |
C1=NC=C([N]1C(C2=CC=CC=C2)C)C(OCCC)=O | 1 |
C1=C([S](N)(=O)=O)C=CC(=C1C(NCC2N(CCC2)CCC)=O)OC | 1 |
C1=CC=CC2=C1N(C3=C(S2)C=CC=N3)CCCN(C)C | 1 |
C(C1(C(C=CNC1=O)=O)CC)C | 1 |
C2=C(C(C(N1CCCC1)CCC)=O)C=CC(=C2)C | 1 |
C1=CC=CC4=C1N(C2C3CCN(C2)CC3)C5=C(CC4)C=CC=C5 | 1 |
C1=C(Cl)C(=C(C=C1)C)NC(=O)/C=C/2SCC(=O)N2C | 1 |
C3=C(N2C1=C([NH]N=C1N(C(=O)CC2=O)C)C)C=CC=C3 | 1 |
[C@H](C1=CC=CC=C1)([C@@H]2CNCCO2)OC3=CC=CC=C3OCC | 1 |
[C@H]2(CNC(C1=C(C=CC(=C1OC)Br)OC)=O)N(CCC2)CC | 1 |
C1=CC=CC4=C1C(N(CCCN3CCN(C2=NC=CC=N2)CC3)[S]4(=O)=O)=O | 1 |
C1=C(Cl)C=CC\3=C1C=C(N2CCN(C)CC2)C4=C(C3=C/C#N)C=CC=C4 | 1 |
[H+].C1=C(OC(F)(F)F)C=CC2=C1SC(=N2)N.[Cl-] | 1 |
COC(C(F)Br)(F)F | 1 |
C1=C(C(=C(C=C1C(\C=C\N2CC=CC2)=O)OC)OC)OC | 1 |
O=C1N2C(CC1)CCC2=O | 1 |
C4=C(C(N2CCN(\N=C\C1=NC(=CC=C1)C)CC2)C3=CC=CC=C3)C=CC=C4 | 1 |
C1=C(C(N)=O)N=N[N]1CC2=C(C=CC=C2F)F | 1 |
C1=CC=CC2=C1N=C(S2)N(C4CCN(CC(COC3=CC=C(C=C3)F)O)CC4)C | 1 |
NCCC(Oc1ccc(cc1)C(F)(F)F)c2ccccc2 | 1 |
C4=C(C(C3CCN(CCC1=C(N=C2N(C1=O)CCS2)C)CC3)=O)C=CC(=C4)F | 1 |
C3=C(C2=C(N=C(N1CCN(C)CC1)N=C2)N)C(=C(C=C3Cl)Cl)Cl | 1 |
[C@@H]3(C1=CC=C(Cl)C=C1)[C@H]2CC[C@@H](C2)C34CCC(=N4)N5CCOCC5 | 1 |
C1=CC=CC=C1N2C5(C(NC2)=O)CCN(CC4OC3=C(C=CC=C3)OC4)CC5 | 1 |
C1=C(Cl)C=CC2=C1C(=NCC(=S)N2C)C3=CC=CC=C3 | 1 |
C(C([S](CC)(=O)=O)([S](CC)(=O)=O)C)C | 1 |
C1=C([S](=O)(=O)N)C=CC(=C1C(NCC2N(CC)CCC2)=O)OC | 1 |
C1=CC=CC3=C1C(N(C2C(NCCC2)=O)[S]3(=O)=O)=O | 1 |
C5=C2C1=C(CCC4=C(C1CN3CCCCC23)C=CC=C4)C=C5 | 1 |
C(C(C)C1(CC=C)C(=O)NC(NC1=O)=O)C | 1 |
C3=C2C(=NC1=CSC=C1C(/C2=CS3)=C/C#N)N4CCN(C)CC4 | 1 |
C1=CC=CC(=C1CC2=CC=CS2)OCC3OCCNC3.O=C(O)\C=C/C(=O)O | 1 |
C1=C(Cl)C=CC2=C1C(=NCC(=O)N2C)C3=CCCCC3 | 1 |
C(C1(C(CCC)CC)C(NC(=S)NC1=O)=O)C | 1 |
C1=C([S](C)(=O)=O)C=CC(=C1C(NCCN(CC)CC)=O)OC | 1 |