smiles
stringlengths 3
199
| activity
float64 0
1
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|---|---|
C1=CC(=CC=C1C(C2(CCCCC2)O)CN(C)C)OC | 1 |
C2=C(C(C1CCCCC1)CCN(C)C)C=CC=C2 | 1 |
C3=C(C2(C1=CC=CC=C1)C(N(C(C(Cl)(Cl)Cl)O)CN2)=O)C=CC=C3 | 1 |
C3=C(C2(C1=CC=CC=C1)C(NCN2)=O)C=CC=C3 | 1 |
C1=CC=CC2=C1CC(N(C)C)C(O2)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=CC=C1N3CCN(CCC2=N[NH]C(=C2)C)CC3)C | 1 |
C1=C(C=CC=C1N3CCN(CCC2=N[NH]C(=C2)C)CC3)Cl | 1 |
C1=C4C(=C2C(=C1)SC=C2C)C3=C(CCN(C3)C)[NH]4 | 1 |
C1=C4C(=C2C(=C1F)SC=C2C)C3=C(CCN(C3)CC)[NH]4 | 1 |
C1=C(C(F)(F)F)C=CC3=C1C(C2=C(C=C(F)C=C2)S3)CCCN4CCN(CCO)CC4 | 1 |
OCCCN4CCN(CCCC2c1ccccc1Sc3ccc(Cl)cc23)CC4 | 1 |
C(SC1=NSN=C1C2=CCCN(C2)C)CCCCC | 1 |
C(OC1=NSN=C1C2=CCCN(C2)C)CCCCC | 1 |
C1=CC=CC3=C1C(C2=CC=CC=C2)(OC3(C)C)CCCNC | 1 |
C1=CC(=CC3=C1C(C2=CC=C(F)C=C2)(OC3)CCCN(C)C)C#N | 1 |
C4=C(N2C(C1=C(SCCS1)C2=O)OC(N3CCN(C(CC)=O)CC3)=O)N=C5C(=C4)C=CC(=N5)Cl | 1 |
C4=C(N2C(C1=C(SCCS1)C2=O)OC(N3CCN(C)CC3)=O)N=C5C(=C4)C=CC(=N5)Cl | 1 |
C1=CC=CC=C1N2C4(C(NC2)=O)CCN(CCCC(C3=CC=C(F)C=C3)=O)CC4 | 1 |
C1=CC(=CC=C1N2C4(C(NC2)=O)CCN(CCCC(C3=CC=C(F)C=C3)=O)CC4)F | 1 |
C(C(C3(C(CC4C2CCC1=CC(C=CC1(C)C2C(CC34C)O)=O)=C)O)=O)O | 1 |
[C@]34([C@H]([C@H]2[C@@]([C@@]1(C(=CC(C=C1)=O)CC2)C)(C(C3)O)F)CC([C@@]4(C(=O)CO)O)=C)C | 1 |
C1=CC=CC3=C1N(C2=C(C=CC=C2)CC3=O)C(N)=O | 1 |
C1=CC=CC2=C1N(C3=C(CC2=O)C=CC=C3)CCCN(C)C | 1 |
C1=CC=C(C3=C1C(C2=CC=CC=C2)CN(C)C3)N | 1 |
C1=CC(=CC3=C1C(C2=CC(=C(Cl)C=C2)Cl)CN(C)C3)OC | 1 |
C1=C(C(=NN=C1C2=CC=CC=C2)NCCN3CCOCC3)C | 1 |
C1=C(C(=NN=C1C2=CC=CC=C2)NCCN3CCOCC3)C#N | 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 |
[C@H]12[C@@H](OC(C(CC)(C)C)=O)C[C@@H](C)C=C1C=C[C@@H]([C@@H]2CC[C@@H]3C[C@H](CC(O3)=O)O)C | 1 |
C5=C3C1=C(OC4C12C(C(N(CC2)C)C3)CC=C4C)C(=C5)O | 1 |
C1=CC(=C4C2=C1CC5C3C2(C(C(=CC3)OC(C)=O)O4)CCN5C)OC | 1 |
C1=C(C(=CC=C1)OC)OCC2CNC(O2)=O | 1 |
C1=C(C=C(C=C1OCC2CNC(O2)=O)C)C | 1 |
C1=C(Cl)C=CC2=C1C(=NC3=C(O2)C=CC=C3)N4CCN(CC4)C | 1 |
C1=C(Cl)C=CC2=C1C(=NC3=C(O2)C=CC=C3)N4CCNCC4 | 1 |
C1=C(Cl)C=CC3=C1N(C2=CC=CC=C2)C(CCN3)=O | 1 |
C1=C(Cl)C=CC3=C1N(C2=CC=CC=C2)C(CCN3C(OCC)=O)=O | 1 |
C1=CC=CC3=C1C(C2=C(C=CC=C2)C3(C)C)=CCCNC | 1 |
C1=CC=CC3=C1C(C2=C(C=CC=C2)C3(C)C)=CCCN(C)C | 1 |
[C@H]3(CCCC1=C2C(=NC=C1)C=CC(=C2)OC)[C@@H](CNCC3)C=C | 1 |
C1=C(OC)C=CC2=NC=CC(=C12)CCCC3C(CNCC3)C=C | 1 |
CSC1=C(N=C(N=C1N2CCN(C)CC2)NC(C)C)Cl | 1 |
CSC2=C(N1CCN(C)CC1)N=C(NC)N=C2Cl | 1 |
C1=C(C(F)(F)F)C=CC3=C1N(C2=C(C=CC=C2)S3)C(CCN4CCN(C)CC4)=O | 1 |
C1=C(C(F)(F)F)C=CC3=C1N(C2=C(C=CC=C2)S3)C(CCN4CCN(CCO)CC4)=O | 1 |
C2=C(OC1CN(C(NC)=O)C1)C=CC=C2C(F)(F)F | 1 |
C1=C(C=CC=C1OC2CN(C(N)=O)C2)C(F)(F)F | 1 |
[C@@H](O)(/C=C/C1=C(C2=C([N]1C(C)C)C=CC=C2)C3=CC=C(F)C=C3)C[C@H](O)CC(=O)O | 1 |
C2=C(C1=C(C=CC=C1)[N]2N(CCN(C)C)C)C3=CC=CC=C3 | 1 |
C1=C(F)C=CC2=C1NC(=C3C(=N2)SC(=C3)C)N4CCN(CC4)C | 1 |
C1=C3C(=CC=C1)N=C2SC(=CC2=C(N3)N4CCN(CC4)C)C | 1 |
[C@@]34(F)C(C2C(C1(N=C(OC1C2)C)C(=O)COC(=O)C)(CC3O)C)CCC5=CC(=O)C=CC45C | 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 |
C2=C(\C(NCCCC)=C\1C=C(Cl)C=CC1=O)C(=CC=C2)Cl | 1 |
C2=C(\C(NCCCC(=O)N)=C/1C=C(F)C=CC1=O)C=CC(=C2)Cl | 1 |
C(C1(C(C(=CNC1=O)C)=O)CC)C | 1 |
C(C1(C(C=CNC1=O)=O)CC)C | 1 |
C3=C(C2=CC=C(N1CCC(O)CC1)N=N2)C(=CC(=C3)Cl)Cl | 1 |
C1=CC(=NN=C1C2=C(Cl)C=CC=C2)N3CCC(O)CC3 | 1 |
C(C1(OC(COC(N)=O)CO1)C)CCCCCCCC | 1 |
C(C1OC(C(C)C)(C(C)C)OC1)O | 1 |
C1=C(C(=CC=C1C)CC2=CC=CC=C2)N3CCNCC3 | 1 |
C1=CC=CC(=C1N2CCN(C)CC2)CC3=CC=CC=C3 | 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 |
C1=CC(=C5C2=C1CC6C34C2(C(C(OC)(C(C3)C(CC)(C)O)C=C4)O5)CCN6CC7CC7)OC | 1 |
C1=CC=CC2=C1C3=C([NH]2)CCC(C3)N(C)C | 1 |
CN(C)C3CCc2[nH]c1c(F)cc(F)cc1c2C3 | 1 |
C1=C(Cl)C=CC4=C1C(N2CCN(C)CC2)CC3=C(C=CC=C3)S4 | 1 |
C1=C(SC)C=CC4=C1C(N2CCN(C)CC2)CC3=C(C=CC=C3)S4 | 1 |
C1=C(Cl)C=CC4=C1N(CCCN3CCC(N2CCCCC2)(CC3)C(N)=O)C5=C(CC4)C=CC=C5 | 1 |
C1=CC=CC4=C1N(CCCN3CCC(N2CCCCC2)(CC3)C(N)=O)C5=C(CC4)C=CC=C5 | 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@]12(OC(O[C@@H]1CC3C2(CC(O)[C@@]4(F)C3CC(=C5C4(CCC(=C5)OCCCl)C)C=O)C)(C)C)C(=O)COC(=O)C | 1 |
C1=CC(=CC=C1C2[S](CCC(N2C)=O)(=O)=O)Cl | 1 |
C2=C(C1[S](CCC(N1C)=O)(=O)=O)C=CC(=C2Cl)Cl | 1 |
C2=C(C(CCCN1CCC(OC(NC(C)C)=O)CC1)=O)C=CC(=C2)F | 1 |
C1=CC(=CC=C1C(CCCN2CCC(C)CC2)=O)F | 1 |
C1=C(Br)SC2=C1C(=NCC3=NN=C([N]23)C)C4=C(C=CC=C4)Cl | 1 |
C1=C(SC2=C1C(=NCC3=NN=C([N]23)C)C4=CC=CC=C4Cl)CC | 1 |
[C@@H]4(C1=C2C(=CC(=C1)Br)CCO2)C3=C(C=C(Cl)C(=C3)O)CCN(C4)C | 1 |
[C@@H]4(C1=CC=CC2=C1OCC2)C3=CC(=C(Cl)C=C3CCN(C4)C)O.CC(=O)O | 1 |
[C@@H]2(CN(C1=CC=C(C=C1)OCC[C@H](C(F)(F)F)O)C(O2)=O)COC | 1 |
C2=C(N1CC(CO)OC1=O)C=CC=C2C | 1 |
C1=CC=CC=C1C(CN2CCCC2)OCCC(C)C | 1 |
C1=CC=CC=C1CC(N2CCCC2)CCC | 1 |
C2=C(C(NC(CC1=CC=CC=C1)C)C#N)C=CC=C2 | 1 |
C1=CC(=CC=C1)CC(N(C)CC2=CC=CC=C2)C | 1 |
C1=C(C(=C(C=C1)C)NC(C2=CC=C(N)C=C2)=O)C | 1 |
C1=CC=CC(=C1C(NC2=C(C=C(N(CC)CC)C=C2)C)=O)N | 1 |
[C@H]3(CN(C2=CC=C(OCC1=CC=CC(=C1)Cl)C=C2)C(O3)=O)CNC | 1 |
C1=CC(=CC=C1N2CC(COC)OC2=O)OCC3=CC(=CC=C3)C#N | 1 |
[C@@H]12C4([C@@H](CCC1[C@H]3C(CC2=O)(C(CC3)C(=O)CO)C)C[C@H](O)CC4)C | 1 |
[C@@H]23[C@H]([C@H]1[C@]([C@@H](C(C)=O)CC1)(C)CC2=O)CC[C@@H]4[C@@]3(CC[C@H](C4)O)C | 1 |
[C@]12(OC1)[C@@H]3C(=C[C@@H]2OC(=O)CC(OC(=O)C)(C)C)C(=CO[C@H]3OC(=O)CC(C)C)COC(=O)C | 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=NC(=NC(=C1CN(C(=C(\CCOC(C)=O)SC(C)=O)/C)C=O)N)C | 1 |
C1=C(CN(C(=C(SC(OCC)=O)/CCOC(OCC)=O)/C)C=O)C(=NC(=N1)C)N | 1 |
C1=C(Cl)C=CC(=C1N2CCN(CCCNC(C)=O)CC2)Cl | 1 |
C1=C(C=CC=C1N2CCN(CCNC(N)=O)CC2)C(F)(F)F | 1 |