smiles
stringlengths 3
400
| p_np
int64 0
1
|
|---|---|
C(C(Cl)(Cl)Cl)OC(OCC(Cl)(Cl)Cl)=O | 1 |
C1=C(C(=CC(=C1)Cl)Cl)OCCCN(CC#C)C | 1 |
C3=C(C(C2CCN(CCCC(C1=CC=C(F)C=C1)=O)CC2)=O)C=CC(=C3)Cl | 1 |
C1=C(Cl)C=CC4=C1C(N2CCN(C)CC2)CC3=C(C=CC=C3)S4 | 1 |
C1=C(CC)SC2=C1C(=NCC(N2C)=O)C3=CC=CC=C3Cl | 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]([C@]4(OC(=O)CC)C(SCCl)=O)C)C | 1 |
CNC(=O)CCN1CCN(CCC=C2c3ccccc3Sc3ccc(cc23)Cl)CC1 | 1 |
C1=C(O)C=CC4=C1C3(C(C(N(CC2CCC2)CC3)C4)(C)C)CC | 1 |
[C@H]12C5CC4=C3[C@]1([C@H](C(C[C@@H]2CC)=O)OC3=C(C=C4)OC)CCN5CC6CC6 | 1 |
CC1CC2C3CC(F)(F)C4=CC(=O)C=C[C@]4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO | 1 |
C(O)C(=O)C4(O)C3(C(C2C(C1(C(=CC(=O)CC1)CC2)C)CC3)CC4)C | 1 |
[C@]34([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)CC1)CC2)C)C(C3)=O)CC[C@@]4(C(COC(C)=O)=O)O)C | 1 |
[C@H]37[C@H]2[C@@]([C@](C(COC(C1=CC(=CC=C1)[S](O)(=O)=O)=O)=O)(O)[C@@H](C2)C)(C[C@@H]([C@@H]3[C@@]4(C(=CC5=C(C4)C=N[N]5C6=CC=CC=C6)C(=C7)C)C)O)C | 1 |
[C@H]26[C@H]1[C@@]([C@](C(COC(C)=O)=O)(O)[C@@H](C1)C)(C[C@@H]([C@@H]2[C@@]3(C(=CC4=C(C3)C=N[N]4C5=CC=CC=C5)C(=C6)C)C)O)C | 1 |
C1=CC=NC=C1C2N(C(=O)CC2)C | 1 |
C1=CC=CC2=C1C(C3=C(CC2)C=CC=C3)=CC(CN(C)C)=O | 1 |
CC2(CC(OC(C1NC(=O)CC1)=O)CC(C2)C)C | 1 |
C(C(N(C(\C=C\C)=O)CC)C(N(C)C)=O)C | 1 |
C1=CC=CC=C1NC(OCC3(COC(NC2=CC=CC=C2)=O)CCCC3)=O | 1 |
C1=CC=CC2=C1C3=C([NH]2)CCC(C3)N(C)C | 1 |
C(C2(C1=CCCCC1)C(NC(=O)NC2=O)=O)C | 1 |
C1=CC=CC2=C1C(C3=C(C=C2)C=CC=C3)=CCCN(C)C | 1 |
[C@]23(C1(C(C1)CC2)[C@H](O)C[C@@H]4[C@@H]3CC[C@]5([C@H]4CC[C@@H]5C(=O)C)C)C | 1 |
C1=NC(=NC(=C1CN(C(/C)=C2\CCOC(=O)S2)C=O)N)C | 1 |
C1=CC=CC3=C1C(C2=C(C=CC=C2)CC3)C(N)=O | 1 |
[C@@]135C67[C@@H](N(CC1)CC2CC2)CC4=CC=C(O)C(=C34)O[C@@H]5C(OC)(C(C6)C(O)(C)C)C=C7 | 1 |
C(C1CCCCC1)CC(OCCN(C)C)=O | 1 |
C4=C(C(C2C(C1=CC=NC=C1)C2)(C3=CC=CC=C3)O)C=CC=C4 | 1 |
C1=CC(=CC=C1C23C(C(=O)NC2=O)C3)Cl | 1 |
C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)C(CN(C)C)=O | 1 |
C1=CC(=CC=C1C(C2=NCCN2)(C3=NC=CC=C3)O)Cl | 1 |
C1=C(C(N)=O)C=C(C(=C1OC)OCCCCCCCCCC)OC | 1 |
C1=C(C(=CC=C1C)CC2=CC=CC=C2)N3CCNCC3 | 1 |
C3=C(C1=C2C(=NC(=O)CN1O)C=CC(=C2)Cl)C=CC=C3 | 1 |
C1=NC2=C([N]1CC(C)=O)C(N(CCCC)C(N2CCCC)=O)=O | 1 |
CC(=O)C3(O)CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C | 1 |
C1=NC(=NC2=C1N=C[N]2COCCO)N | 1 |
[C@H]34[C@H]2[C@@](F)([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@@H](O)C[C@@]3([C@](O)([C@H](O)C4)C(=O)C)C | 1 |
[C@]12(OC(O[C@@H]1C[C@@H]3C2(CC(O)[C@H]4C3CCC5=CC(=O)C=CC45C)C)(C)C)C(=O)CO | 1 |
[C@H]23[C@@]([C@@]1(C(=CC(=O)C=C1)CC2)C)([C@H](C[C@]4([C@H]3C[C@@H](C)[C@@H]4C(CO)=O)C)O)F | 1 |
C2=C(CC1=CN=C[NH]1)C(=C(C=C2)C)C | 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=CO5)=O)C(COC(C)=O)=O | 1 |
[C@@H]3(C1=CC=CC=C1)CN2CCSC2=N3 | 1 |
C3=C(C1N2C(=NC1)NCC2)C=CC=C3 | 1 |
[C@@H]1(NCCCC1)[C@@H]2OC(OC2)(C3=CC=CC=C3)C4=CC=CC=C4 | 1 |
[C@@]23(Cl)C(C1C([C@](O)(CC1)C(=O)CO)(CC2Cl)C)CCC4=CC(=O)C=CC34C | 1 |
[C@@]23(Cl)C(C1C([C@](O)(CC1)C(=O)COC(=O)C)(CC2Cl)C)CCC4=CC(=O)C=CC34C | 1 |
C1=C(Cl)C=C(C(=C1C(NCCN(CC)CC)=O)OC)Cl | 1 |
[C@]23([C@@H]1[C@@H](C(=CO[C@H]1OC(=O)CC(C)C)COC(=O)CC(C)C)C[C@@H]2OC(=O)C)OC3 | 1 |
C2=C(C1(C(N(C(=O)N(C1=O)CC(COCCCC)OC(N)=O)CC(COCCCC)OC(N)=O)=O)CC)C=CC=C2 | 1 |
C4=C(C(C1=CC=C(C=C1)F)CCCN3CCN(CCNC2=CC=CC=C2)CC3)C=CC(=C4)F | 1 |
[C@@]24(F)C1(C(=CC(=O)C=C1)[C@@H](F)CC2C3C(C([C@@H](C3)C)C(=O)CO)(CC4O)C)C | 1 |
[C@H]23[C@@]([C@@]1(C(=CC(=O)C=C1)[C@H](C2)F)C)([C@H](C[C@]4([C@H]3C[C@@H](C)[C@@H]4C(COC(C(C)(C)C)=O)=O)C)O)F | 1 |
C1=CC=CC3=C1N(C2=C(C=CC=C2)S3)CC4(CN(C)CC4)C | 1 |
CC1(C(NC(O1)=O)=O)C | 1 |
C1=NC2=C([N]1CCN(C)C)C(N(C)C(N2C)=O)=O | 1 |
CN(C(C)CC1=CC=CC=C1)C | 1 |
O=C2N1C(NC(=O)C1)CC2 | 1 |
C(C1(OC(COC(N)=O)CO1)C)CCCCCCCC | 1 |
C2=C(C(C1=CC=CC=C1)(CC(NNC(C)=O)=O)O)C=CC=C2 | 1 |
[C@]235[C@@]67[C@H](N(CC1CC1)CC2)CC4=C3C(=C(C=C4)O)O[C@H]5[C@](OC)([C@H](C6)C(C)(C)O)CC7 | 1 |
C1=C(N=C2[N]1C(=C(CC)C(=N2)OC)C)C(C3=CC=CC=C3)=O | 1 |
C1=CC=CC2=C1C3(C4=C(CC2N3)C=CC=C4)C | 1 |
[C@]4([C@@]3([C@H]([C@H]2[C@@H]([C@@]1(C(=CC(=O)C=C1)CC2)C)[C@H](C3)O)CCC4)C)(OC(CCC)=O)C(C)=O | 1 |
[H+].C1=C(OC)C(=CC2=C1C(=O)C(C2)CC3CCN(CC3)CC4=CC=CC=C4)OC.[Cl-] | 1 |
C4=C(CCNC(C12CC3CC(C1)CC(C2)C3)=O)C=CC(=C4O)O | 1 |
C1=CC=CC=C1C2(C(CN(C2=O)CC)CCN3CCOCC3)C4=CC=CC=C4 | 1 |
[C@@]123C4=C(C[C@H]([C@@]1(CC[C@H](C2)O)O)N(CC3)C)C=CC(=C4OC)OC | 1 |
C1=CC=C3C(=C1OC(C2=CC=CS2)CCNC)C=CC=C3 | 1 |
C1=C(C(F)(F)F)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN5CCC(C(C4=CC=C(F)C=C4)=O)CC5 | 1 |
C(N1C(CCC1)=O)C(NNC(CN2C(CCC2)=O)=O)=O | 1 |
[C@H]2(N(C1=CC=C(C(=C1)Cl)Cl)C(CC)=O)[C@@H](CCC2)N(C)C | 1 |
C2=C(N1N=C(C)CC1=O)C=CC=C2 | 1 |
C1=CC=CC=C1C(C)[N]2C=CN=C2C | 1 |
C1=CC(=CC3=C1\C(C2=CC=CC=C2N3)=C/CN(CC)CC)Cl | 1 |
C1=C(Cl)C=CC2=C1C(=NCC(N2CC[S](CC)(=O)=O)=O)C3=CC=CC=C3F | 1 |
C1=C(C2=C(C=C1)C=CO2)N5CCN(CC3=CC=C([NH]3)C4=CC=C(C=C4)F)CC5 | 1 |
C1=C(C2=C(C=C1)OCCO2)N3CCNCC3 | 1 |
C1=C(C=CC=C1C(CNC(CCCO)=O)(CC)CC)OC | 1 |
C3=C(N2CCN(CC(COC1=CC(=C(OC)C(=C1)OC)OC)O)CC2)C(=CC=C3)OC | 1 |
C1=CC=CC=C1CN(C2CC2)C(OCC)=O | 1 |
C3=C(C2=CC=C(N1CCC(O)CC1)N=N2)C(=CC(=C3)Cl)Cl | 1 |
[C@@H]1([C@@H]([C@H]2C=C[C@@H]1C2)C(N(CC)CC)=O)C(N(CC)CC)=O | 1 |
CC3CC2C1CCC(C(C)=O)C1(C)CC(O)C2C4(C)C=CC(=O)C=C34 | 1 |
C3=C(OC2C1(NC(=O)C(O1)C)CCCC2)C=CC=C3Cl | 1 |
[C@@]12(C3=C(N(C)[C@H]1N(C)CC2)C=CC(=C3)OC(NCCCCCCC)=O)C | 1 |
C1=CC=CC3=C1C4=C(C2=C(C=CC=C2)N3C)CCN(CC4)C | 1 |
C1=C(C(C)=O)C=CC(=C1C(NCC2N(CCC2)CC)=O)OC | 1 |
C1=NC2=C([N]1CCN(CC)CC)C(N(C)C(N2C)=O)=O | 1 |
C1=C(Cl)C=CC3=C1C(C2=CC=CC=C2)SC(=N3)NCC | 1 |
C1=CC=CC2=C1C(C3=C(N(C)C2=O)C=CC=C3)OCC | 1 |
[H+].C2=C1OCC(OC1=C(C=C2)OCC)CNCCCC.[Cl-] | 1 |
C(C)Cl | 1 |
C=C | 1 |
C(C1(C(C(=CNC1=O)C)=O)CC)C | 1 |
C2=C(C1(CCCCC1)NCC)C=CC=C2 | 1 |
[H+].C2=C1C(OC(=NC1=CC=C2Cl)NCC)(C3=CC=CC=C3)C.[Cl-] | 1 |
C(C(N1C(CCC1)=O)C(N)=O)C | 1 |
[C@@H]34C1=CC=CC2=C1C(=C[NH]2)C[C@H]3N(C[C@H](C4)N[S](N(CC)CC)(=O)=O)C | 1 |
C3=C(C(N1CCN(CC1)CCOCCOCCO)C2=CC=CC=C2)C=CC(=C3)Cl.O=C(O)\C=C\C(O)=O | 1 |
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