smiles
stringlengths 3
400
| p_np
int64 0
1
|
|---|---|
[C@@H](C(NCC(N(C1=CC=C(C=C1C(C2=CC=CC=C2)=O)Cl)C)=O)=O)(CCCCN)N | 1 |
C1=CC(=CC5=C1N(C4CCN(CC3OC2=C(C=CC=C2)OC3)CC4)C(N5)=O)Cl | 1 |
C1=CC(=CC=C1[S](N2CC3CCC(C2)CC3)(=O)=O)N | 1 |
C1=CC(=CC=C1C(CCCN2CC3N(CC2)CCC3)=O)F | 1 |
C3=C(C(O)(C1=CC=CC=C1)C2CCNCC2)C=CC=C3 | 1 |
O=C1NCCN1C4CCN(CCC3COc2ccccc2O3)CC4 | 1 |
C1=CC=CC2=C1C3N(CC2)CCNC3 | 1 |
C1=CC=CC2=C1[N]3C(=C2)CNCCC3 | 1 |
CN(CCc2cc3cccc4CCc1ccccc1n2c34)Cc5ccccc5 | 1 |
[C@H]13[C@H](C[C@@H]1C2=CC=C(F)C=C2)CN(C3)CCN4C(=O)C5=C(NC4=O)C=CC=C5 | 1 |
C1=CC=CC=C1CC2=NC3=C([N]2CCN(CCO)CC)C(N(C)C(N3C)=O)=O | 1 |
C(C1(C(NC(=O)NC1=O)=O)CC)C | 1 |
C1=CC=CC3=C1N=C([N]2C(=NC(=N2)C)C3)N4CCN(C)CC4 | 1 |
C1=CC=CC=C1CNC(CCCl)=O | 1 |
[C@]23([C@H]([C@H]1[C@]([C@](C(CO)=O)(O)[C@H](C1)C)(C)C[C@@H]2O)CCC4=CC(=O)C=C[C@]34C)Cl | 1 |
[C@@H]2(CN(C1=CC=C(C=C1)OCC[C@H](C(F)(F)F)O)C(O2)=O)COC | 1 |
C(C1(CC(NC(C1)=O)=O)C)C | 1 |
C2=C(CN(C(=C(SC(=O)C1=CC=CC=C1)/CCO[P](=O)(O)O)/C)C=O)C(=NC(=N2)C)N | 1 |
C1=CC=CC(=C1C(OC2=CC=C(NC(C)=O)C=C2)=O)OC(C)=O | 1 |
C4=C(C2=C1C3=C(SC1=NC(=O)CN2)CCCC3)C=CC=C4 | 1 |
C3=C(C(SC(/CCOC(C1=CC=CC=C1)=O)=C(N(CC2=C(N=C(N=C2)C)N)C=O)/C)=O)C=CC=C3 | 1 |
C1=CC=C(Cl)C3=C1\C(C2=CC=CC=C2C=C3)=C/CC[N+]([O-])(C)C | 1 |
[Cl].C1=CC=CC2=C1[N](C=C2CCC3=CC=NC=C3)CC4=CC=CC=C4 | 1 |
C(C1=CC=CC=C1)O | 1 |
[C@@H]4(C1=C2C(=CC(=C1)Br)CCO2)C3=C(C=C(Cl)C(=C3)O)CCN(C4)C | 1 |
[C@H](O)(/C=C/C1=C(C3=C(OC12CCCC2)C=CC=C3)C4=CC=C(F)C=C4)C[C@H](O)CC(OCC)=O | 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)(OC(C5=CC=CC=C5)=O)C(CO)=O | 1 |
[C@]14([C@@]([C@@H](C)C[C@H]1[C@H]3[C@]([C@@]2(C(=CC(=O)C=C2)CC3)C)(F)[C@H](C4)O)(OC(CCCC)=O)C(CO)=O)C | 1 |
O=C2CC1(CCCC1)CC(=O)N2CCNCC4COc3ccccc3O4 | 1 |
C(C2C1C(NC(N1)=O)CS2)CCCC(O)=O | 1 |
S1[C@H]4N(CC1(C2CN3[C@H](S2)CC3=O)O)C(C4)=O | 1 |
C1=CC=CC2=C1C4=C([NH]2)CN3CCN(CC3C4)CCCC(C5=CC=C(C=C5)F)=O | 1 |
C1=NC(=NC(=C1CN(C(=C(SSC(=C(\C)N(C=O)CC2=C(N)N=C(C)N=C2)/CCOC(=O)C3=CC=CC=C3)/CCOC(=O)C4=CC=CC=C4)\C)C=O)N)C | 1 |
[C@H](CCCNC(C)=O)(C(O)=O)NC(C)=O | 1 |
C1=C(C3=C(N=C1N2CCN(CC)CC2)CCCCCC3)C4=CC=C(F)C=C4 | 1 |
[C@@]23(C([C@H](N(CC1(CC1)O)CC2)CC4=C3C=C(C=C4)O)(C)C)CC | 1 |
C1=CC(=CC2=C1NC(=O)OC2(C)C)Br | 1 |
CC(C(C(NC(N)=O)=O)Br)C | 1 |
C(Br)(Br)Br | 1 |
C1=C(C(=C(C=C1Br)C)O)C(N)=O | 1 |
C2=C(C1C(NC(C1)=O)=O)C=CC=C2Br | 1 |
C1=C(Br)SC2=C1C(=NCC3=NN=C([N]23)C)C4=C(C=CC=C4)Cl | 1 |
[C@@H](CC[N]2C1=C(C(N=C(N1)N)=O)N=C2)(CO)O | 1 |
C1=C(C=CC(=C1)NC(C)=O)OC(C)(C)C | 1 |
[C@]1(O)(C[C@@H]4N(CC1)C[C@@H]2C5=C(CCC3=CC=CC=C23)C=CC=C45)C(C)(C)C.[H+].[Cl-] | 1 |
C1=C(C(CCC)=O)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN4CCN(C)CC4 | 1 |
C(C(CCCC)CC)NC(CC(C)O)=O | 1 |
[C@]235[C@]([C@H](N(CC1CCC1)CC2)CC4=C3C=C(O)C=C4)(CCCC5)O | 1 |
[C@@H]34C1=CC=CC2=C1C(=C[NH]2)C[C@H]3N(C[C@@H](C4)C(N(C(NCC)=O)CCCN(C)C)=O)CC=C | 1 |
C1=NC3=C([N]1CCNC(C(C2=CC=CC=C2)O)C)C(N(C)C(N3C)=O)=O | 1 |
C1=C(Cl)C=CC2=C1C(=NC(OC(N(C)C)=O)C(N2C)=O)C3=CC=CC=C3 | 1 |
CC12C(C(CC1=O)CC2)(C)C | 1 |
C1=C(C(=CC=C1C(/CCCCC)=N\OCCN)C)N | 1 |
C1=CC(=CC=C1C(C2=CC=CC=C2)SCCN(C)C)SCCCC | 1 |
C(C1(C(NC(=O)NC1=O)=O)CCCC)COC(N)=O | 1 |
C1=C(Cl)C=CC2=C1C(N(CC(=O)N2C)C(N)=O)C3=CC=CC=C3 | 1 |
C1=C(C(OC(N)=O)C#C)C=CC=C1 | 1 |
O=C(C4N(C12CC3CC(C1)CC(C2)C3)CC4)O | 1 |
C1=CC=CC2=C1CN(CC(N)=O)C(O2)=O | 1 |
C2=C(C(CCCN1CCC(OC(NC(C)C)=O)CC1)=O)C=CC(=C2)F | 1 |
C1=C(C=CC3=C1N(CCCN2CCN(CC2)CCO)C4=C(S3)C=CC=C4)C(CC)=O | 1 |
C1=C(C=CC(=C1)[S](N)(=O)=O)C(O)=O | 1 |
[C@@H](C(C1=CC=CC=C1)=O)(C)N | 1 |
C1=CC(=CC=C1C3CN(CC(N2CC(NCC2)=O)=O)C(C3)=O)Cl | 1 |
OC1OC(COCCOC(O)C(Cl)(Cl)Cl)C(OC2OC(COCCOCCOC(O)C(Cl)(Cl)Cl)CC(OC(O)C(Cl)(Cl)Cl)C2O)C(OCCOCCOC(O)C(Cl)(Cl)Cl)C1O | 1 |
[C@@H](/C=C/C1=C(N=C(C(=C1C2=CC=C(C=C2)F)COC)C(C)C)C(C)C)(C[C@H](CC(O)=O)O)O | 1 |
CC1=CC(=NNC1=O)C | 1 |
C1=C(C(O)C(CO)NC(C(Cl)Cl)=O)C=CC(=C1)C(=O)C | 1 |
C1=C(CN(C(=C(SC(OCC)=O)/CCOC(OCC)=O)/C)C=O)C(=NC(=N1)C)N | 1 |
[C@@H]2(OC1O[C@@H](O[C@@H]1[C@H]2O)C(Cl)(Cl)Cl)[C@H](O)CO | 1 |
C(C(OC(C(Cl)(Cl)Cl)O)C)C(C)(C)O | 1 |
C1=CC(=CC=C1C2[S](CCC(N2C)=O)(=O)=O)Cl | 1 |
C(Cl)(Cl)Cl | 1 |
C1=C2C(=CC=C1)C(C=C(O2)C(O)=O)=O | 1 |
[C@@]45([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)C[C@H]4O[C@H](O5)C6CCCCC6)C)C(COC(C(C)C)=O)=O | 1 |
C1=C(SC2=C1C(=NCC3=NN=C([N]23)C4CCCCC4)C5=CC=CC=C5Cl)Br | 1 |
[C@H]23C([C@@]1(OC(O[C@@H]1C2)(C)C)C(=O)COC(=O)C)(CC(O)[C@@]4(F)C3CC(=C5C4(CCC(=C5)OCCCl)C)C#N)C | 1 |
[C@@]1([C@H](C2CCC1CC2)NC(C)C)(C3=CC(=C(C=C3)Cl)Cl)O | 1 |
C(C1CCCCC1)NN | 1 |
CC(C(C1CCCCC1)O)C | 1 |
C1=CC(=CC=C1N2CC(COC)OC2=O)OCC3=CC(=CC=C3)C#N | 1 |
C1=C(C(=C(C=C1\C=C\C(N2CCCCCCC2)=O)OC)OC)OC | 1 |
C1=C(Cl)C=CC2=C1C(=NC(O)C(N2CCC#N)=O)C3=CC=CC=C3F | 1 |
C1=C(Cl)C=CC(=C1C(C2=C(C=CC=C2)Cl)=O)N(C(CNC3CC3)=O)C | 1 |
[C@]34([C@H](C2[C@@](F)([C@@]1(C(=CC(=O)C=C1)[C@@H](F)C2)C)[C@@H](O)C3)C[C@H]5OC(O[C@@]45C(=O)COC(=O)C6CC6)(C)C)C | 1 |
C1=C(C#N)C=CC3=C1C4=C(C2=C(C=CC=C2)S3)CCN(CC4)C | 1 |
C1=C(C(=CC(=C1Cl)N)OC)C(NC3CCN(CC2=CC=CC=C2)CC3)=O | 1 |
C1=C(C(=C(C=C1)Cl)NC2=NCCO2)Cl | 1 |
[C@@]23(F)[C@H]([C@H]1[C@@]([C@@]([C@H](C1)C)(O)C(=O)CCl)(CC2=O)C)CCC4=CC(=O)C=C[C@]34C | 1 |
[C@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)CC2)C)(F)C(C3)=O)C[C@@H]4C)C)(OC(CCC)=O)C(CCl)=O | 1 |
C1=C(Cl)C=CC4=C1N(CCCN3CCC(N2CCCCC2)(CC3)C(N)=O)C5=C(CC4)C=CC=C5 | 1 |
[C@@]24(Cl)C1(C(=CC(=O)C=C1)[C@@H](F)CC2C3C(C([C@@H](C3)C)C(=O)CO)(CC4O)C)C | 1 |
[C@H]2(C1=CC(C=C[C@@]1(C4([C@@H](C2)[C@@H]3C[C@H]([C@H](C(COC(=O)C)=O)[C@@]3(C)C[C@@H]4O)C)Cl)C)=O)F | 1 |
[C@@]24(Cl)C1(C(=CC(=O)C=C1)[C@@H](F)CC2C3C(C([C@@H](C3)C)C(=O)COC(=O)C(C)(C)C)(CC4O)C)C | 1 |
C1=C(Cl)C=CC3=C1N(C2=CC=CC=C2)C(=O)N3CCCN(C)C | 1 |
C2=C(C1(OCCN(CC)CC)CCCCC1)C=CC(=C2)Cl | 1 |
C1=C(C(=CC=C1C3(CCN(CCCC(C2=CC=C(F)C=C2)=O)CC3)O)Cl)C(F)(F)F | 1 |
C1=C(Cl)C=CC3=C1\C(C2=C(C=CC=C2)S3)=C/CCN4CCN(CCO)CC4 | 1 |
C1=CC=CC4=C1C(N(CCCN3CCN(C2=CC(=CC=C2)Cl)CC3)C(N4)=O)=O | 1 |
[C@H]24[C@H]1[C@@]([C@](C(CO)=O)(O)CC1)(C[C@@H]([C@@H]2[C@@]3(C(=CC(=O)C=C3)C(=C4)Cl)C)O)C | 1 |
Subsets and Splits