SMILES
stringlengths 3
400
| label
int64 0
1
|
|---|---|
[C@H]12[C@@](C(OC(=O)C)([C@H](C1)C)C(SC)=O)(C[C@H](O)C3(F)[C@H]2CCC4=CC(=O)C=C[C@]34C)C | 1 |
C1=C([N](CC[S](CC)(=O)=O)C(=N1)C)[N+](=O)[O-] | 1 |
C5=C2C1=C([NH]C=C1CC4C2=CC(CSC3=NC=CC=C3)CN4C)C=C5 | 1 |
C4=C(N3CCN(CCCCN2C(C1=C(C=CC=C1)NC2=O)=O)CC3)C(=CC=C4)SCCC | 1 |
C2=C1C(=NSC1=CC=C2)N5CCN(CCCCN3C(CC4(CC3=O)CCCC4)=O)CC5 | 1 |
[C@]23([C@H]([C@H]1[C@]([C@@](SCC)(SC)CC1)(C)C[C@@H]2O)CCC4=CC(=O)C=C[C@]34C)F | 1 |
C1=C(OC)C(=CC2=C1[S](OC(C2)C(NC(CC(N(C)C)(C)C)C)=O)(=O)=O)OC | 1 |
C1=CC=CC=C1CC(C)NCCC3C2=C(C=CC=C2)SC4=C3C=CC=C4 | 1 |
[C@H]34[C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)[C@@H](O)C[C@@]3([C@](C(CS)=O)(O)CC4)C | 1 |
[C@@H]23[C@H]([C@H]1[C@]([C@](C(CSC(C(C)(C)C)=O)=O)(O)CC1)(C)C[C@@H]2O)CCC4=CC(=O)CC[C@]34C | 1 |
C2=C(C(C1=CC=CC=C1)OCCNC)C(=CC=C2)C | 1 |
C1=C(OC)C(=CC2=C1C(=NN=C(C2CC)C)C3=CC=C(C(=C3)OC)OC)OC | 1 |
C1=CC=CC(=C1OCC(COC(C(Cl)(Cl)Cl)O)OC(C(Cl)(Cl)Cl)O)C | 1 |
C1=C(C=CC=C1N3CCN(CCC2=N[NH]C(=C2)C)CC3)C | 1 |
C1=C(C)C=CC2=C1C3N(CC2)CCC(C3)(CC)O | 1 |
C1=C(Cl)C=CC2=C1C(=NCC(N2CC[S](C3=CC=C(C)C=C3)(=O)=O)=O)C4=CC=CC=C4Cl | 1 |
[C@]1([C@]2(C3=C(C[C@@H]1N(CC2)C)C=CC(=C3)O)C)(CCC(=O)CCCCC)C | 1 |
[C@@]23([C@H]([C@H]1[C@H](OC(O1)(C)C)CO2)OC(O3)(C)C)CO[S](N)(=O)=O | 1 |
C1=N[N](C2=C1C(=C(C(=N2)C)C(OCC)=O)NCCCC)CC | 1 |
[C@]12(OC(O[C@@H]1CC3C2(C[C@H](Cl)[C@@]4(Cl)C3C[C@H](F)C5=CC(=O)C=CC45C)C)(C)C)C(=O)CF | 1 |
[C@H]1([C@](O)(CCCC1)C2=CC(=CC=C2)OC)CN(C)C.[H+].[Cl-] | 1 |
C1=CC=CC2=C1CC(N(C)C)C(O2)C | 1 |
[H+].C4=C(C2(N(C1=C(F)C=CC=C1)C(=O)CC)CCN(CC2)CCN3N=NN(C3=O)CC)C=CC=C4.[Cl-] | 1 |
[C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(COC(C(CNC(C6=CC=CC=C6)=O)C)=O)=O | 1 |
[C@@]45([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@H]4OC(O5)(C)C)C)C(COC(C6=CC7=C(O6)C=CC=C7)=O)=O | 1 |
BrCC(O)(Br)Br | 1 |
C1=C(C(=C(C=C1C(NCC(N(CC)CC)=O)=O)OC)OC)OC | 1 |
C3=C(C2(C1=CC=CC=C1)C(N(C(C(Cl)(Cl)Cl)O)CN2)=O)C=CC=C3 | 1 |
O=[P](O)(OCC(Cl)(Cl)Cl)O | 1 |
[C@H]23C([C@@]1(OC(O[C@@H]1C2)(C)C)C(=O)CCl)(C[C@H](Cl)[C@@]4(Cl)C3C[C@H](F)C5=CC(=O)C=CC45C)C | 1 |
C1=C3C(=C(C(=C1)CNC2=CC(=C(C(=C2)OC)OC)OC)C)C(=NC(=N3)N)N | 1 |
C3=C2N(CC1=CC=CC=C1)C(=O)\C(NNC2=CC=C3)=C(\N)N=O | 1 |
C2=C(C(N1CCCCCCC1)=O)C=C(OC)C(=C2OC)OC | 1 |
N[C@@H](CC1=C[NH]C2=CC=CC=C12)C(=O)O | 1 |
C1=C(Cl)C=CC2=C1C(=NCC(=N2)NOCC=C)C3=CC=CC=C3Cl | 1 |
C4=C(N3CCN(CCCCN1C(C2C(C(C1=O)C(=O)N(C2=O)CCCC)(C)C)=O)CC3)C(=CC=C4)OC | 1 |
NC(=O)OCC | 1 |
[C@@H](N)(C(OCCOC[N]1C2=C(N=C1)C(=O)N=C(N2)N)=O)C(C)C | 1 |
C(C(C(N)=O)(CCC)CCC)CC | 1 |
[C@@H](N)(C(OCC(OC[N]1C2=C(N=C1)C(=O)N=C(N2)N)CO)=O)C(C)C | 1 |
C(C(C(OCOC(C(C)(C)C)=O)=O)CCC)CC | 1 |
[C@@]13([C@@H]2C(=C[C@@H]1OC(CC(C)C)=O)C(=CO[C@H]2OC(CC(C)C)=O)COC(C)=O)CO3 | 1 |
C1=CC=CC2=C1C(=C3C(=N2)CCCC3O)N | 1 |
C1=CC(=CC=C1C(C2(CCCCC2)O)CN(C)C)OC | 1 |
C1=C([S](N)(=O)=O)C=C(C(=C1C(NCC2N(CCC2)CC=C)=O)OC)OC | 1 |
C(C(C=C)N)CC(O)=O | 1 |
C1=CC=CC(=C1OCC2CNCCO2)OCC | 1 |
C(=C)OC=C | 1 |
[C@]2(OC1=C(C(=C(C(=C1CC2)C)O)C)C)(CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C | 1 |
C1=C(C(F)(F)F)C=CC=C1C2=CCN(CC2)CCC4=CC3=CC=CC=C3C=C4 | 1 |
OCCCN4CCN(CCCC2c1ccccc1Sc3ccc(Cl)cc23)CC4 | 1 |
[C@]135[C@H]([C@H](N(CC1)CC2CCC2)CC4=C3C=C(O)C=C4)[C@H](CC(C5)=C)C | 1 |
C1=C(C(=C(C=C1)C)NC2=NCCCS2)C | 1 |
C1=CC(=CC=C1CNC(C(C)C)CCCCCC(O)=O)F | 1 |
[C@H]14[C@H]([C@@H]2[C@@H]3[C@H]([C@H]1C=C2)C=C3)C(=O)N(C4=O)CCCCN6CCN(C5=NC=CC=N5)CC6 | 1 |
C1=C(C=CC=C1N3C(N(CCN2CC(C)(C)C2)CC3)=O)Cl | 1 |
C1=CC=CC2=C1C(=NS2)N5CCN(CCC4=CC3=C(NC(C3)=O)C=C4Cl)CC5 | 1 |
C1=CC=CC(=C1C2=NCC(N(C3=C2C(=N[N]3C)C)C)=O)F | 1 |
C4=C(C3=C(CCN2CCN(C1=C(C=CC=C1)OC)CC2)OC(N3)=O)C=CC(=C4)F | 1 |
C1=C(Cl)C=CC2=C1C(=NO2)C([N]3C=CN=C3)C | 1 |
C1=CC(=CN=C1N2C(C3=C(C2=O)N=CC=N3)OC(N4CCN(C)CC4)=O)Cl | 1 |
C1=C(Cl)C=CC2=C1C(=CC3=C(S2)C=CC=C3)OCCN(C)C | 1 |
[C@@H]1(CCCO1)[C@@H](CC2=CC=CC=C2)NCC | 1 |
C1=CC2=C(C=C1)SC3=C(N2CC(C)N(C)C)C=C(C=C3)C(=O)C | 1 |
C1=CC(=CC3=C1[N]2C(=NN=C2CN(C)C)CN=C3C4=CC=CC=C4)Cl | 1 |
C(N1C(C(CC(C)C)NC1=S)=O)C=C | 1 |
[C@H]24[C@H]1[C@@]([C@](O)([C@@H](C1)C)C(=O)CO)(C[C@H](O)[C@@H]2[C@@]3(C(=CC(=O)C=C3)C[C@H]4Cl)C)C | 1 |
C1=C(CC(CC=C)N)C=CC=C1 | 1 |
[C@H]34[C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)CC[C@@]3([C@](O)([C@H](O)C4)C(=O)C)C | 1 |
C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)CC(CN(C)C)C | 1 |
C1=C(OC)C(=CC2=C1C(=C(C(OCC)=O)[NH]2)CCN4CCN(C3=CC=CC=C3)CC4)OC | 1 |
C2=C(C1(C(CN(C)CC1)C)OC(CC)=O)C=CC=C2 | 1 |
C3=C(C1=C([N]2C(=N1)C=CC(=C2)Cl)CC(N(CCC)CCC)=O)C=CC(=C3)Cl | 1 |
[C@@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)[C@H](C2)C)C)[C@H](C3)O)CC4)C)(C(COC(C)=O)=O)OC(CCC)=O | 1 |
CNCCCC2(C)C(=O)N(c1ccccc1)c3ccccc23 | 1 |
C1=CC(=NC2=C1C(C(=CN2CC)C(O)=O)=O)CC3=CC=CC=C3 | 1 |
[C@@H](O)([C@@H](O)C(=O)O)C(=O)O.[C@@H](N)(CC1=CC=C(N(C)C)C=C1C)C | 1 |
C1=CC(=CC=C1C2(C(NC(=O)CC2)=O)CC)N | 1 |
C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)CC(CN(C)C)N(C)C | 1 |
C1=CC(=CC=C1C3(CCN(CCCC(C2=CC=C(F)C=C2)=O)CC3)C(N(C)C)=O)Cl | 1 |
C1=C(Cl)C=CC2=C1C(=NC3=C(O2)C=CC=C3)N4CCNCC4 | 1 |
C3=C(N2CCN(CCCC(C1=CC=C(F)C=C1)O)CC2)C(=CC=C3)OC | 1 |
[N]12C(=CC=C1)C4N(C3=C(C2)C=CC=C3)CCN(C4)C.O=C(O)\C=C/C(=O)O | 1 |
C1=C(Cl)C=CC3=C1N(C2=CC=CC=C2)C(CCN3C(OCC)=O)=O | 1 |
[C@H](N(C(C(C1=CC=CC=C1)C2=CC=CC=C2)=O)C)(C3=CC=CC=C3)CN4CC[C@@H](C4)O | 1 |
C2=C(OCC1=NN=C(S1)C(C)C)C=CC3=C2OC(=O)C(=C3C)C | 1 |
C1=CC=CC=C1C(C(OC2CC3N(C)C(C2)CC3)=O)CO | 1 |
C1=C(C(=NN=C1C2=CC=CC=C2)NCCN3CCOCC3)C#N | 1 |
[C@@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(Cl)[C@H](C3)O)C[C@@H]4C)C)(C(COC(CC)=O)=O)OC(CC)=O | 1 |
C3=C(C(N2CCN(CC1=CC=CC=C1)CC2)=O)OC4=C3C=CC=C4 | 1 |
[C@@H]24[C@@](C1=CC=CC=C1OC3=C(C=CC=C23)C)(CCN(C4)C)O | 1 |
C2=C(C(NNC(C1=CC=CC=C1)=O)C)C=CC=C2 | 1 |
C1=CC=CC=C1C3(C(N(C(C2=CC=CC=C2)=O)C(=O)NC3=O)=O)CC | 1 |
C3=C(C(OC1C2CCN(C1)CC2)=O)C=CC=C3 | 1 |
C1=CC=C2C(=C1)C3C4=C(C2(CNC)CC3)C=CC=C4 | 1 |
C1=CC(=CC=C1)CC(N(C)CC2=CC=CC=C2)C | 1 |
[H+].C1=CC3=C([N]1N(C2=CC=NC=C2)CCC)C=CC=C3.[Cl-] | 1 |
C2=C(C(CC(N(C)C)C)(C(CC)O)C1=CC=CC=C1)C=CC=C2 | 1 |
[C@@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)[C@H](C3)O)C[C@@H]4C)C)(C(COC(C)=O)=O)OC(C(C)C)=O | 1 |
[C@H]34[C@H]2[C@@]([C@@]1(C(=CC(=O)C=C1)CC2)C)([C@@H](O)C[C@@]3([C@](C(COC(C)=O)=O)(O)[C@H](C4)C)C)F | 1 |