smiles
stringlengths 3
199
| activity
float64 0
1
|
|---|---|
C1=C(C(=C(C=C1C(\C=C\N2CC=CC2)=O)OC)OC)OC | 1 |
[H+].C1=C(OC(F)(F)F)C=CC2=C1SC(=N2)N.[Cl-] | 1 |
C1=C(Cl)C=CC\3=C1C=C(N2CCN(C)CC2)C4=C(C3=C/C#N)C=CC=C4 | 1 |
C1=CC=CC4=C1C(N(CCCN3CCN(C2=NC=CC=N2)CC3)[S]4(=O)=O)=O | 1 |
[C@H](C1=CC=CC=C1)([C@@H]2CNCCO2)OC3=CC=CC=C3OCC | 1 |
C3=C(N2C1=C([NH]N=C1N(C(=O)CC2=O)C)C)C=CC=C3 | 1 |
C1=C(Cl)C(=C(C=C1)C)NC(=O)/C=C/2SCC(=O)N2C | 1 |
C1=CC=CC4=C1N(C2C3CCN(C2)CC3)C5=C(CC4)C=CC=C5 | 1 |
C2=C(C(C(N1CCCC1)CCC)=O)C=CC(=C2)C | 1 |
C1=CC=CC2=C1N(C3=C(S2)C=CC=N3)CCCN(C)C | 1 |
C1=CC=CC=C1C2CN(C(NCCC)=O)C(O2)=O | 1 |
C1=C(C(=CC=C1C#N)OC)C(NCCN3CCC(C(C2=CC=C(F)C=C2)=O)CC3)=O | 1 |
C1=C2C(=C([N]1C)C)C(=NCC(N2)=O)C3=CC=CC=C3 | 1 |
C1=CSC2=C1C(C3=C(CC2)C=CC=C3)=C4CCN(CC4)C | 1 |
C4Oc3ccc(CN1CCN(CC1)c2ncccn2)cc3O4 | 1 |
C1=C(C=CC=C1)C(C2=CC=CC=C2)(C3NCCCC3)O | 1 |
C3=C(C1(C(OCC)=O)CCN(CC1)CCCNC2=CC=CC=C2)C=CC=C3 | 1 |
C1=CC=CC3=C1C(C2=C(C=CC=C2)S3)=C4CCN(C)CC4 | 1 |
C1=C(O)C=CC4=C1C35C(C(N(CCC2=CC=CC=C2)CC3)C4)CCCC5 | 1 |
C2=C(C1=CC=CC=C1)ON=C2C(CN3CCCCC3)O | 1 |
C2C1=NN=N[N]1CCCC2 | 1 |
C1=CC=CC2=C1N(C(CO2)=O)CC(N)=O | 1 |
C1=CC=CC3=C1N(C2=C(C=CC=C2)[S]3(=O)=O)CC(CN(C)C)C | 1 |
[C@]235[C@]([C@H](N(CC1CC1)CC2)CC4=C3C=C(O)C=C4)(CCCC5)O | 1 |
C1=CC=CC2=C1N(C3=C(C=C2)C=CC=C3)CCCN4CCN(CCO)CC4 | 1 |
C1=CC(=CC=C1C(CCCN2CC3CCC(C2)CC3)=O)F | 1 |
C1=CC(=C3C2=C1CC6C4C2(C(O3)C(CC4)OC(C5=CN=CC=C5)=O)CCN6C)OC | 1 |
[C@H]2(NC(=O)C1=C(OC)C=C(NC)C(=C1)Cl)[C@H](N(CC2)CC3=CC=CC=C3)C | 1 |
C1=CC=CC3=C1C(C2=CC=CC=C2)OCCN(C3)C | 1 |
C1=CC=CC=C1CN2C(CC(C2)CN)=O | 1 |
C1=C4C(=C2C(=C1)C=CC=C2)CC3CN(C)CC(C3(O4)O)C | 1 |
C5CC(CN1CCC(C1)c2ccccc2)c4ccc3OCOc3c4C5 | 1 |
[C@]3(C1=CC=CC=C1)(C(C2=C(C=CC=C2)CC3)=O)CCN(C)C | 1 |
C(C1=C(C)[NH]C3=C1C(C(CN2CCOCC2)CC3)=O)C | 1 |
C1=CN=C(C(=N1)N2CCCCC2)C | 1 |
C1=NC=CN=C1N(C3CCN(CCC2=CC=CC=C2)CC3)C(C4=CC=CO4)=O | 1 |
C1=CC(=CC2=C1C(=C([NH]2)C)C4CCN(CCCC(C3=CC=C(F)C=C3)=O)CC4)OC | 1 |
C1=CC=CC2=C1N(CC3=C(C2)C=CC=C3)CCCNC | 1 |
C1=CC=CC=C1/C=C/C2C(NC(O2)(C)C)=O | 1 |
C1=CC(=CC(=C1OC)OC)CCN2CCN(CC2)C3=CC(=CC=C3)Cl | 1 |
C2=C(OC(OC1=CC=CC=C1)CN(C)C)C=CC=C2 | 1 |
C3=C(CN2CCN(C1=C(OC(C)C)C=CC=C1)CC2)C=CC=C3C(=O)N4CCCCC4.C(C(=O)O)CC(=O)O | 1 |
C1=CC=CC3=C1C4=C(C2=C(C=CC=C2)O3)CCN(CC4)C | 1 |
[C@@H]1([C@H]3[C@@H](CC2=C1C=C(Cl)C=C2)CN(C3)C)C4=CC=CC=C4 | 1 |
C1=CC(=CC(=C1\C(=C\[N]2C=NC=N2)Cl)Cl)Cl | 1 |
C3=C(N2CCN(C\C=C\C1=CC=CC=C1)CC2)N=NC(=C3)Cl | 1 |
C3=C(C(CC2N(C(CC(C1=CC=CC=C1)=O)CCC2)C)O)C=CC=C3 | 1 |
C2=C(COC1CCNCC1)C=CC3=C2C=CC=C3 | 1 |
[C@H]5(CN(C(C3=C2C1=CC(=CC=C1CCN2C(=O)C(=C3)C4=CC=CC=C4)Cl)=O)CC5)OCC | 1 |
[C@]235[C@H]([C@H](N(CC1CC1)CC2)CC4=C3C(=CC=C4)O)CCC(C5)=O | 1 |
[C@@]4(O)(C3(C(C2C(C1(C(=CC(=O)CC1)C=C2)C)C(O)C3)CC4=C)C)C(=O)CO | 1 |
C1=CC=CC3=C1C2=C(CCCCCC2)[N]3CCCN(C)C | 1 |
C1=CC=CC2=C1C(=C[NH]2)CCC3CCNCC3 | 1 |
C2=C(C1(C(NC(=O)CN1)=O)CC)C=CC=C2 | 1 |
C1=CC(=CC=C1C(N2CCN(C)CCC2)C3=CC=CC=C3)Cl | 1 |
C1=CC=CC2=C1C(C3=C(CC2)C=CC=C3)OC4CCN(C)CC4 | 1 |
C(C2(C1=CCCCCC1)C(NC(=O)NC2=O)=O)C | 1 |
[C@]234C1=C(C=CC(=C1O[C@H]2C[C@@H](O)C=C3)OC)CN(CC4)C | 1 |
C1=CC=CC=C1CC(N(CC2=CC=CO2)C)C | 1 |
C1=C(F)C=CC3=C1C=C(SCCNC)C2=CC=CC=C2O3 | 1 |
[C@]14(C([C@H]3[C@H]([C@@H](O)C1)C2(C(=CC(=O)C=C2)[C@@H](F)C3)C)C[C@H]5OC(O[C@@]45C(=O)CO)(C)C)C.[C@]69(C([C@H]8[C@H]([C@@H](O)C6)C7(C(=CC(=O)C=C7)[C@@H](F)C8)C)C[C@H]%10OC(O[C@@]9%10C(=O)CO)(C)C)C.O | 1 |
C1=CC(=CC=C1N3CCN(CC(O)COC2(CCCCC2)C#C)CC3)F | 1 |
C1=CC=CC(=C1N3CCN(CCCC(C2=CC=C(F)C=C2)=O)CC3)OC | 1 |
C1=C(C(=N[N]1CCCN(C)C)C2=CC=CC=C2)C3=CC=CC=C3 | 1 |
O=C2\C(=C1\OC=NN1)C=CC=C2 | 1 |
C2=NC1=C(CC(NC)CC1)S2 | 1 |
C1=C(O)C=CC3=C1C2(CC(CN(CC2)C)C3)C | 1 |
C1=CC(=CC=C1C(NCCCN2CCOCC2)=O)Cl | 1 |
C1=CC=CC2=C1N(CC3=C(C2=C)C=CC=C3)CCCN(C)C | 1 |
C1=CC=CC(=C1N3CCN(CCC2=C[N](C)N=C2)CC3)Cl | 1 |
[C@H]23C([C@@]1(OC(O[C@@H]1C2)(C)C)C(=O)CO)(C[C@H](O)[C@@]4(F)C3CCC5C4(CCC(=O)C5)C)C | 1 |
[H+].C3=C2\C(C1=CC=CC=C1SCC2=CC=C3)=C\CCN(C)C.[Cl-] | 1 |
C1=CC=CC2=C1C(C(N2CC(N)=O)=O)C3=CC=CC=C3 | 1 |
C3=CC1=C(C(/C2=C(O1)C=CC=C2)=C/CCN(C)C)C=C3OC | 1 |
Clc1ccc(cc1)C(OCCN2CCOCC2)c3ccccc3 | 1 |
C1=C(C)C=CC3=C1C2C(CCN(C2)C)N3 | 1 |
C1=CC=CC2=C1N(C(C3=C(N2C)C=CC=C3)=O)CCN(C)C | 1 |
CC13CCCCCC(Cc2ccc(O)cc12)C3N | 1 |
C4=C(C(C(=O)N1CCCC1)(C2=CC=CC=C2)C(CN3CCOCC3)C)C=CC=C4 | 1 |
C1=CC(=CC=C1C(C[N]2C=CN=C2)O)CCC3=CC=CC=C3 | 1 |
C1=CC=CC2=C1C(C3=C(C=C2)C=CC=C3)=NOCCNC | 1 |
CN2C(Cc1ccccc1N=C2C)c3ccccc3 | 1 |
[C@H](CCOC1=CC=CC2=CC=CC=C12)(C3=CC=CC=C3)N(C)C | 1 |
C1=CC=CC3=C1C(C2=C(C=CC=C2)C3O)=C4CCN(C)CC4 | 1 |
C1=CC=CC3=C1N(C2=CC=CC=C2)CC3(CCCNC)C | 1 |
C1=CC=C3C(=C1OCC2CNCCO2)N(CCC3)C | 1 |
C4=C(C2=C3C(=NC(=NCC1CC1)CN2O)C=CC(=C3)Cl)C=CC=C4 | 1 |
C2=C(C1C(CCC1)N)C=CC=C2 | 1 |
C3=C(C1OC(=NC1=O)NC2CC2)C=CC=C3 | 1 |
C1=C(Cl)C=NC2=C1SC4=C(N2CCCN3CCN(CCO)CC3)C=CC=C4 | 1 |
CN1CCC(CC1)=C3c2ccccc2Oc4ccc(Cl)cc34 | 1 |
C1=C(Cl)C=CC4=C1C3C2=CC=CC=C2CCN3CC(=O)N4C | 1 |
C3=C(N2CCN(CCCC(C1=CC=C(F)C=C1)=O)CC2)N=CC4=CC=CC=C34 | 1 |
C1=CC=CC=C1C4(C3CCN(C\C=C\C2=CC=CC=C2)CC3)C(NC(=O)CC4)=O | 1 |
C1=C(C(=CC(=C1[N+](=O)[O-])N)OCC)C(NC3CCN(CC2CCC=CC2)CC3)=O | 1 |
C1=CC=CC=C1C(C2=CC=CC=C2)OCCN(C\C=C\C3=CC=CC=C3)C | 1 |
[C@@H](CN2CCN(C1=CC=CC=CC1=O)CC2)(C3=CC(=C(OC)C=C3)OC)O | 1 |
C4=C2C1=C(CCC3=C(N1CCC2NC)C=CC=C3)C=C4 | 1 |
C1=CC=CC2=C1C(C3=NCCCN23)(C4=CC=CC(=C4)Cl)O | 1 |
C1=C2C(=CC=C1)OC(CCCl)NC2=O | 1 |