SMILES
stringlengths 3
400
| label
int64 0
1
|
|---|---|
C1=CC=CC3=C1C(C2=CC=CC=C2)(C=C3)CCN(C)C | 1 |
C1=CC(=CC=C1OCC(NNC(C)C)=O)Cl | 1 |
CSC1=C(N=C(N=C1N2CCN(C)CC2)NC(C)C)Cl | 1 |
[H+].C1=CC=CC2=C1[S](=O)(=O)N(C2=O)CCCCN4CCN(C3=NC=CC=N3)CC4.[Cl-] | 1 |
C1=C(C)ON=C1C(NNCC2=CC=CC=C2)=O | 1 |
C(C(C1(CCC2C4C(C(CC12C)O)(F)C3(C=CC(C=C3CC4)=O)C)O)=O)O | 1 |
[C@H]23[C@@]([C@@]1(C(=CC(=O)C=C1)CC2)C)([C@H](C[C@]4([C@H]3CC[C@@]4(C(COC(C)=O)=O)O)C)O)F | 1 |
[C@]34([C@H]([C@H]2C(F)([C@@]1(C(=CC(=O)C=C1)[C@@H](F)C2)C)[C@@H](O)C3)C[C@H]5O[C@H](O[C@@]45C(O[C@@H](OC(OCC)=O)C)=O)CCC)C | 1 |
[C@H]3(CCCC1=C2C(=NC=C1)C=CC(=C2)OC)[C@@H](CNCC3)C=C | 1 |
[C@H]12N(CC[C@](C1C)(C3=C(C2=O)C=CC(=C3)O)C)CC4CC4 | 1 |
C1=C(Cl)C=CC2=C1C3(N(CC(=O)N2C)C(C=C(O3)C)=O)C4=CC=CC=C4 | 1 |
C1=C(C=CC=C1C2(CCN(C)CC2)C(CC)=O)O | 1 |
C1=CC=NC(=N1)N3CCN(CCCC[N]2C=C(Cl)C=N2)CC3 | 1 |
C5=C(C(CN1C2C4C(CC1)(C3=C(C2)C=CC(=C3)O)CCCC4)=O)C=CC=C5 | 1 |
C1=CC=CC2=C1C(C(N2C3=CC=CC=C3)=O)(CC4=CC=NC=C4)CC5=CC=NC=C5 | 1 |
[C@@H]14C(=C[C@H](NC(N(CC)CC)=O)CN1C)C2=CC=CC3=C2C(=C[NH]3)C4 | 1 |
C1=CC=CC3=C1C(C2=C(C=CC=C2)C3(C)C)=CCCNC | 1 |
C1=C(Cl)C=CC3=C1N(C2=CC=CC=C2)C(CCN3)=O | 1 |
[C@]3(N(C1=CC=CC=C1)C(=O)CC)(C(=O)OC)[C@H](CN(CCC2=CC=CC=C2)CC3)C | 1 |
[H+].C1=CC=CC2=C1N(C3=C(CC2)C=CC=C3)CCCN(CC(=O)C4=CC=C(Cl)C=C4)C.[Cl-] | 1 |
C1=C(C2=C(C(=C1)OC)CCCC2N(C)C)Cl | 1 |
C3=C(C1=NC(C(=O)NC2=C1N=C(Cl)C=C2)O)C(=CC=C3)Cl | 1 |
C1=CC(=CC4=C1N2C(=NC(/C2=O)=C\N3CCN(C)CC3)CN=C4C5=C(C=CC=C5)Cl)[N+](=O)[O-] | 1 |
C1=CC(=CC2=C1C(C3=C(CC2)C=CC=N3)=C4CCN(C(OCC)=O)CC4)Cl | 1 |
C1=C(Cl)C=CC2=C1C(=NC(O)C(N2C)=O)C3=CC=CC=C3Cl | 1 |
[C@H]23C1=NN=C([N]1C[C@H]2CCC3)CCN4CCN(CC4)C5=CC=CC(=C5)C(F)(F)F | 1 |
[C@@]123OC4=C(C(C1CN(CC2)C)CC(=O)N3)C=C(Cl)C=C4 | 1 |
C1=CC(=CC(=C1N(C(=O)CNC(=O)CN)C)C(=O)C2=CC=CC=C2Cl)Cl.O | 1 |
C2=C(C(C1C(=CC(O1)=O)OC)O)C(=CC=C2)Cl | 1 |
CCOC(=O)OC3(CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C)C(=O)OCCl | 1 |
C1=C(Cl)C=CC2=C1C(=NC3=C(O2)C=CC=C3)N4CCN(CC4)C | 1 |
C1=CC(=CC2=C1C(=NCC(N2C)CNC(C3=COC=C3)=O)C4=CC=CC=C4)F | 1 |
C1=CC=CC2=C1C(N3C2=NCC3)(C4=CC=C(C=C4)Cl)O | 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(CN5CCN(C)CC5)=O)O)C | 1 |
C1=CC=CC=C1C(NN)C | 1 |
C(C(C(CC)C)(COC(N)=O)C)OC(N)=O | 1 |
[C@H]2(N=C(C1=C(C=CC(=C1)[N+](=O)[O-])NC2=O)C3=CC=CC=C3Cl)C | 1 |
CNC(NC(C(Cl)(Cl)Cl)O)=O | 1 |
[C@@]23(Cl)C(C1C([C@](O)([C@@H](C1)C)C(=O)CO)(CC2Cl)C)CCC4=CC(=O)C=CC34C | 1 |
[C@@H]23[C@H]([C@H]1[C@]([C@@H](C(C)=O)CC1)(C)C[C@@H]2O)C[C@H](C)C4=CC(=O)CC[C@]34C | 1 |
[H+].C1=C(OCC(=O)NCCN(CC)CC)C=CC(=C1)OC.[Cl-] | 1 |
C1=CC=CC3=C1C(C2=C(C=CC=C2)C3(C)C)=CCCN(C)C | 1 |
C1=CC(=CC=C1C(CCCN2CCC(C)CC2)=O)F | 1 |
CC12CC3(CC(C1)(CC(C2)C3)N)C | 1 |
C1=C(C(=CC=C1)OC)OCC2CNC(O2)=O | 1 |
C1=C(OC)C=CC3=C1C(C2=C(C=CC=C2)S3)(CCCN(C)C)O | 1 |
C1=CC=CC2=C1SC5=C(N2CC3C4CCN(C3)CC4)C=CC=C5 | 1 |
[C@@H]34C1=CC=CC2=C1C(=C[N]2C)C[C@H]3N(C[C@H](C4)N[S](N(C)C)(=O)=O)C | 1 |
C1=C(C=CC=C1O)NC(C)=O | 1 |
C1=C(C(C(C)(C)O)(C)O)C=CC=C1Cl | 1 |
C2=C(N(CC1=CC=CS1)CCN(C)C)N=CC=C2 | 1 |
C(C1(C(NC(N(C1=O)C)=O)=O)CC)C | 1 |
C(C1(C(NC(=S)NC1=O)=O)C(CCC)C)CSC | 1 |
C5=C3C1=C(OC4C12C(C(N(CC2)C)C3)CC=C4C)C(=C5)O | 1 |
[C@@H]25CC1=CC=C(C4=C1[C@@]3([C@H]2CC[C@@H]([C@@H]3O4)OC)CCN5C)O | 1 |
[C@@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)C)C)[C@H](C3)O)CC4)C)(C(COC(C)=O)=O)OC(CC)=O | 1 |
C1=C(C)C=CC3=C1C(=NC2=C(C=CC=C2)S3)N4CCN(C)CC4 | 1 |
C1=C(Cl)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN5CCN(CCOC(C4=CC(=C(OC)C(=C4)OC)OC)=O)CC5 | 1 |
C1=C([S](C)(=O)=O)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCC(C(N)=O)CC4 | 1 |
[C@@]125C3=C4C[C@H]([C@@H]1CCC([C@@]2(OC3=C(C=C4)O)C)=O)N(C)CC5 | 1 |
C5=C4C3=C(C2N(CC1CC(OC)C(C(C1C2)C(OC)=O)OC)CC3)[NH]C4=CC(=C5)OC | 1 |
C1=C(OC)C=CC3=C1C(=CC2=C(C=CC=C2)O3)N4CCN(C)CC4 | 1 |
C1=C(OC)C=CC2=C1C4=C3[N]2CCN(C3=NCC4)C | 1 |
[C@@H]23[C@@H](CC[C@@H]1C[C@H](CC(O1)=O)O)[C@H](C=CC2=CCC[C@@H]3OC([C@H](CC)C)=O)C | 1 |
C1=C(Cl)C=CC3=C1C2(N(C(C)CO2)CC(=O)N3)C4=CC=CC=C4Cl | 1 |
CSC2=C(N1CCN(C)CC1)N=C(NC)N=C2Cl | 1 |
C1=C(C=CC(=C1Cl)COC(C[N]2C=NC=C2)C3=C(C=C(C=C3)Cl)Cl)Cl | 1 |
C1(=NC(NC1(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)N | 1 |
C(NCC(N)=O)CCCC | 1 |
CN1CC(=CCC1)\C=N\OC | 1 |
C1=C(C(=NN=C1C2=CC=CC=C2)NCCN3CCOCC3)C | 1 |
[C@@H]23[C@H]([C@H]1[C@]([C@@H](C(C)=O)CC1)(C)C[C@H]2N(C)C)CC[C@@H]4[C@@]3(C[C@H](OCC)[C@H](C4)O)C | 1 |
[C@@H]45N([C@@H](CC(NC(=O)C1=CN(C2=C(C1=O)C=CC=C2)C3CCCCC3)C4)CC5)C | 1 |
C2=C(C(NCCN1CCOCC1)=O)C=CC(=C2)Cl | 1 |
C2=C(C(C1=CC=CC=C1)[S](CC(N)=O)=O)C=CC=C2 | 1 |
[C@H]34[C@H]2[C@@](Cl)([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@@H](O)C[C@@]3([C@](O)([C@@H](C4)C)C(=O)CCl)C | 1 |
C1=CC=CC3=C1N(C2=C(C=CC=C2)C3(C)C)CCCNC | 1 |
C3=C(C2(C(N(CN1CCOCC1)C(C2)=O)=O)C)C=CC=C3 | 1 |
C1=C(Cl)C=CC5=C1N(CCCN4CCC3(N2C(CCCC2)NC3=O)CC4)C6=C(CC5)C=CC=C6 | 1 |
C1=C([N+](=O)[O-])C=CC2=C1C(=NCC(N2COC)=O)C3=CC=CC=C3 | 1 |
[C@@H]13C=C[C@@H]([C@@]2([C@H]1[C@H](OC2=O)OC(NC)=O)C)C3 | 1 |
C(N1CCOCC1)CNC2=NNC(C=C2C)=C3C=CC(=O)C=C3 | 1 |
[C@@]126C3=C4C[C@H]([C@@H]1C=C[C@@H]([C@@H]2OC3=C(C=C4)OCC5=CC=CC=C5)OC(CCCCCCCCCCCCC)=O)N(CC6)C | 1 |
C1=C(C(C(CCCCC)C)C)C=C(C2=C1OC(C3=C2CC(C)CC3)(C)C)OC(CCCN4CCCCCC4)=O | 1 |
[C@H]23C1=C(C=C(C(CCCCCC)(C)C)C=C1O)OC([C@@H]2CCC(C3)=O)(C)C | 1 |
C2=C(C(C[N]1C=CN=C1)=O)C=CC3=CC=CC=C23 | 1 |
[C@]14([C@H]([C@H]3[C@](F)([C@@H](O)C1)[C@@]2(C(=CC(=O)C=C2)CC3)C)C[C@@H]6[C@]4(CC5=CC=CC=C5C6)C(=O)CO)C.O | 1 |
OC1CCC2(O)C3Cc5ccc(O)c6OC1C2(CCN3CC4CCC4)c56 | 1 |
[C@@]126C3=C4C[C@H]([C@@]1(CCC([C@@H]2OC3=C(C=C4)O)=C)O)N(CC5CC5)CC6 | 1 |
[C@@]125C3=C4C[C@H]([C@@]1(CCC([C@@H]2OC3=C(C=C4)O)=O)O)N(CC=C(C)C)CC5 | 1 |
C1=C(C=CC2=C1C=CC=C2)CC([NH2+]C)=NC.[Cl-] | 1 |
C1=C2C(=CC=C1)CCC(=C2)CC3=NCNC3 | 1 |
C2=C1C(=CC=CC1=CC=C2)OC(\C(=N\O)N)C | 1 |
[H+].C4=C(N3CCN(CCCN1N=C(N(C1=O)CCOC2=CC=CC=C2)CC)CC3)C=CC=C4Cl.[Cl-] | 1 |
C1=CC=C(C(=C1C)NC(CN2C(CCC2)=O)=O)C | 1 |
Fc5ccc4c(CCCN1CCC(CC1)n2c(=O)[nH]c3ccccc23)noc4c5 | 1 |
C1=CN=CC=C1C(NNCCC(NCC2=CC=CC=C2)=O)=O | 1 |
C1=CC(=CC=C1N3CCN(CCC(NC(C2=CC=CN=C2)=O)C)CC3)F | 1 |
[C@]125OC(O[C@@]([C@]1(C[C@H](O)[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)(CC5)C(=O)COC(=O)C6=CC=NC=C6)\C=C/C | 1 |
[C@@]127C3=C4C[C@H]([C@@H]1C=C[C@@H]([C@@H]2OC3=C(C=C4)OC(C5=CN=CC=C5)=O)OC(C6=CN=CC=C6)=O)N(C)CC7 | 1 |