smiles
stringlengths 3
400
| p_np
int64 0
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(CC)=O)=O)OC(CC)=O | 1 |
[H+].C2=C(CC1=CC=CC=C1)C(=CC=C2)OCCCCNC.[Cl-] | 1 |
C2=C(C1=C(C=CC=C1)[N]2N(CCN(C)C)C)C3=CC=CC=C3 | 1 |
C(C1(C(NC(=O)NC1=O)=O)CC=C)C(=C)Br | 1 |
[C@@H]3(N(C1=C(C=CC=C1)F)C(COC)=O)[C@@H](CN(CCN2C(N(CC)N=N2)=O)CC3)C | 1 |
C2=C(C1CCNCC1)OC3=C2C=C(OC)C=C3Br | 1 |
C1=CC(=CC=C1NCCC(N(C)C)=O)Br | 1 |
C2=C(C(OCCN(C)C)C1=CC=CC=C1)C=CC(=C2)Br | 1 |
C1=C(Br)C(=CC(=C1C(NCCN(CC)CC)=O)OC)N | 1 |
C1=CC(=CC=C1C3(CCN(CCCC(C2=CC=C(C=C2)F)=O)CC3)OC(CCCCCCCCC)=O)Br | 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]4OC(O5)CCC)C)C(CO)=O | 1 |
C1=CC=CC=C1C3(C2=CC=CC=C2)CCN(C(C)(C)C)CC3 | 1 |
C2=C(C(C1=CC=CC=C1)OCCN(C)C)C(=CC=C2)C(C)(C)C | 1 |
C1=NC(=NC=C1)N4CCN(CCCCN2C(CC3(CC2=O)CCCC3)=O)CC4 | 1 |
C(C1(C(NC(=O)NC1=O)=O)CC=C)C(C)C | 1 |
C1=CC=CC2=C1OC(CNCCCC)CO2 | 1 |
C1=CC=CC3=C1C(C2=CC=CC=C2CC3)CC(CN(C)C)C | 1 |
C1=CC=CC=C1C(NNC(OCC)=O)C | 1 |
C(OC(NC(C(Cl)(Cl)Cl)O)=O)C | 1 |
C(C(C(NC(N)=O)=O)(CC)Br)C | 1 |
C1=CC=CC=C1N(C3(CCN(CCC2=CC=CC=C2)CC3)C(OC)=O)C(CC)=O | 1 |
C1=CC=CC4=C1N(CCCN3CCC(N2CCCCC2)(CC3)C(N)=O)C5=C(CC4)C=CC=C5 | 1 |
C1=C(F)C=CC2=C1C3=C([NH]2)CCN(C3)CCC4=CC=NC=C4 | 1 |
[H+].C1=C(CC(N(C)C)(CO)C)C=CC(=C1Cl)Cl.[Cl-] | 1 |
C3=C(C(N1CCN(C)CC1)C2=CC=CC=C2)C=CC(=C3)Cl | 1 |
ClC(CCC)O | 1 |
[C@H]24[C@H]1[C@@]([C@](C(COC(C)=O)=O)(O)CC1)(CC([C@@H]2[C@@]3(C(=CC(=O)C=C3)[C@H](C4)Cl)C)=O)C | 1 |
[C@@H]36C2=C(C1=CC(=CC=C1[NH]2)Cl)CCN3C[C@H]5C[C@@H](OC(C4=CC(=C(C(=C4)OC)OC)OC)=O)[C@@H]([C@H]([C@H]5C6)C(OC)=O)OC | 1 |
C1=CC(=CC=C1OCC(COC(N)=O)O)Cl | 1 |
C2=C(C(C1=CC=CC=C1)(OCCN(C)C)C)C=CC(=C2)Cl | 1 |
C1=C2C(=CC=C1)OC(CCCl)NC2=O | 1 |
C1=C(C#N)C=CC3=C1N(C2=C(C=CC=C2)CC3)CCCN(C)C | 1 |
C1=CC=CC2=C1C(C3=NCCCN23)(C4=CC=CC(=C4)Cl)O | 1 |
C4=C2C1=C(CCC3=C(N1CCC2NC)C=CC=C3)C=C4 | 1 |
CN(C)CCC=C2c1ccccc1COc3ccccc23 | 1 |
[C@@H](CN2CCN(C1=CC=CC=CC1=O)CC2)(C3=CC(=C(OC)C=C3)OC)O | 1 |
C1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C\C=C\C3=CC=CC=C3)C | 1 |
C1=C(C(=CC(=C1[N+](=O)[O-])N)OCC)C(NC3CCN(CC2CCC=CC2)CC3)=O | 1 |
C1=CC=CC=C1C4(C3CCN(C\C=C\C2=CC=CC=C2)CC3)C(NC(=O)CC4)=O | 1 |
C1=C(C=CC=C1Br)\C=C\C(NCC)=O | 1 |
C1=C(C(=C(C=C1\C=C\C(N)=O)OC)OC)OC | 1 |
C3=C(N2CCN(CCCC(C1=CC=C(F)C=C1)=O)CC2)N=CC4=CC=CC=C34 | 1 |
C1=CC(=CC3=C1C(C2=CC=C(F)C=C2)(OC3)CCCN(C)C)C#N | 1 |
C1=CC=CC3=C1C(C2=C(C=CC=C2)C=C3)C(N)=O | 1 |
C1=C(Cl)C=CC4=C1C3C2=CC=CC=C2CCN3CC(=O)N4C | 1 |
C1=CC=CC(=C1)C(C(CN(C)C)O)C2=CC=C(C=C2)Cl | 1 |
C1=CC(=CC3=C1[N]2C(=CN=C2C)CN=C3C4=CC=CC=C4Cl)Cl | 1 |
[C@@]23(F)C(C1C([C@](O)(C(C1)C)C(=O)CCl)(CC2O)C)CCC4=CC(=O)C=CC34C | 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(CC)=O)C(CCl)=O | 1 |
C1=CC(=CC=C1OCC(NCCN(CC)CC)=O)Cl | 1 |
C1=C(Cl)C=CC3=C1C(C2=C(C=CC=C2)N3)CCCN(C)C | 1 |
CN1CCC(CC1)=C3c2ccccc2Oc4ccc(Cl)cc34 | 1 |
C1=C(Cl)C=CC2=C1C(=NC3=C(S2)C=CC=C3)N4CCN(CC4)C | 1 |
C1=C(C(=N/OCCN)/CCCCOC)C=CC(=C1)Cl | 1 |
C1=C(Cl)C=CC3=C1C2(OCCN2CC(=O)N3)C4=C(Cl)C=CC=C4 | 1 |
C1=C(Cl)C=NC2=C1SC4=C(N2CCCN3CCN(CCO)CC3)C=CC=C4 | 1 |
CC4CC3C2CC(F)(F)C1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)COC(C)=O | 1 |
C(C(N(C(\C=C\C)=O)CCC)C(N(C)C)=O)C | 1 |
C1=C(C#N)C=CC3=C1N(C2=C(C=CC=C2)S3)CC(CN(C)C)C | 1 |
C3=C(C1OC(=NC1=O)NC2CC2)C=CC=C3 | 1 |
C2=C(C1C(CCC1)N)C=CC=C2 | 1 |
C4=C(C2=C3C(=NC(=NCC1CC1)CN2O)C=CC(=C3)Cl)C=CC=C4 | 1 |
C1=CC=C3C(=C1OCC2CNCCO2)N(CCC3)C | 1 |
C1=CC=CC3=C1N(C2=CC=CC=C2)CC3(CCCNC)C | 1 |
C1=CC=CC3=C1SC2=C(C=CC=C2)C=C3CN(C)C | 1 |
C1=CC=CC3=C1C(C2=C(C=CC=C2)C3O)=C4CCN(C)CC4 | 1 |
[C@H](CCOC1=CC=CC2=CC=CC=C12)(C3=CC=CC=C3)N(C)C | 1 |
[C@](OC(=O)CC)([C@@H](CN(C)C)C)(CC1=CC=CC=C1)C2=CC=CC=C2.[H+].[Cl-] | 1 |
CN2C(Cc1ccccc1N=C2C)c3ccccc3 | 1 |
C1=CC=CC2=C1N(C(=O)N2)CCCN4CCC(C(C3=CC=C(F)C=C3)=O)CC4 | 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]4OC(=N5)C)C)C(COC(C)=O)=O | 1 |
[C@@H]34CC1=C[NH]C2=CC=CC(=C12)C3C[C@@H](CN4C)CC#N | 1 |
C1=C(Cl)C=CC2=C1C(=NCC(N2)=O)C3=CC=CC=C3Cl | 1 |
C1=CC=CC2=C1C(C3=C(C=C2)C=CC=C3)=NOCCNC | 1 |
C1=CC(=CC=C1C(C[N]2C=CN=C2)O)CCC3=CC=CC=C3 | 1 |
C1=CC=CC2=C1N(C3=C(C=C2)C=CC=C3)CCCN(C)C | 1 |
O(C(C(F)(F)F)F)C(F)F | 1 |
C1=CC(=C3C2=C1CC5C4C2(C(O3)CCC4)CCN5C)O | 1 |
[C@H]15C3=C(CCC2=C1C=CC=C2)C=CC=C3[C@H]4C[C@](C(C)C)(O)CCN4C5 | 1 |
C4=C(C(C(=O)N1CCCC1)(C2=CC=CC=C2)C(CN3CCOCC3)C)C=CC=C4 | 1 |
[C@]134[C@@H]([C@H](CC2=C1C=C(O)C=C2)N(C)CC3)CCCC4 | 1 |
C1=C(C=CC=C1OC2CN(C(N)=O)C2)C(F)(F)F | 1 |
CC13CCCCCC(Cc2ccc(O)cc12)C3N | 1 |
C1=CC(=C3C2=C1CC5C4C2(C(O3)C(C=C4)OC(C)=O)CCN5CC=C)OC(C)=O | 1 |
C1=CC=CC2=C1N(C(C3=C(N2C)C=CC=C3)=O)CCN(C)C | 1 |
C1=C(C)C=CC3=C1C2C(CCN(C2)C)N3 | 1 |
C2=C(C1[S](CCC(N1C)=O)(=O)=O)C=CC(=C2Cl)Cl | 1 |
C1=CC(=CC3=C1C(C2=CC(=C(Cl)C=C2)Cl)CN(C)C3)OC | 1 |
C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)CCN(CC)CC | 1 |
Clc1ccc(cc1)C(OCCN2CCOCC2)c3ccccc3 | 1 |
[C@@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)(F)[C@H](C3)O)C[C@@H]4C)C)(C(COC(C)=O)=O)OC(C)=O | 1 |
[C@@]4([C@@]3([C@H]([C@H]2[C@]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)(F)[C@H](C3)O)CC4)C)(C(COC(C)=O)=O)OC(CCC)=O | 1 |
[C@]134[C@@H]([C@H](CC2=C1C=C(C)C=C2)N(C)CC3)CCCC4 | 1 |
C3=CC1=C(C(/C2=C(O1)C=CC=C2)=C/CCN(C)C)C=C3OC | 1 |
[C@]23([C@H]([C@H]1[C@]([C@](C(CO)=O)(C)[C@@H](C1)C)(C)C[C@@H]2O)CCC4=CC(=O)C=C[C@]34C)F | 1 |
C1=CC=CC3=C1N(C2=C(C=CC=C2)C3(C)C)CCCN(C)C | 1 |
C1=C(C(=CC=C1Cl)N(C(CNCC(C)=C)=O)C)C(C2=CC=CC=C2)=O | 1 |
C1=CC=CC2=C1C(C(N2CC(N)=O)=O)C3=CC=CC=C3 | 1 |
[H+].C3=C2\C(C1=CC=CC=C1SCC2=CC=C3)=C\CCN(C)C.[Cl-] | 1 |
C1=C(Cl)C=CC2=C1C(=NC(O)C(N2CCO)=O)C3=CC=CC=C3F | 1 |