smiles
stringlengths 3
199
| activity
float64 0
1
|
|---|---|
CC14CCC(=O)C=C1CCC5C3CCC(O)(C(=O)COC(=O)CCC2CCCC2)C3(C)CC(O)C45 | 1 |
C3=C2N(C1=CC=CC=C1C=CC2=CC=C3)CCCN4C=CN(CC=C4)CCO | 1 |
C1=CC(=CC4=C1N(C3CCN(CCNC(C2=CC=C(F)C=C2)=O)CC3)C(N4)=O)Cl | 1 |
C1=C(F)C=CC2=C1C3=C([NH]2)CCN(C3)CCCC4=CN=CC=C4 | 1 |
[H+].C1=CC=NC(=N1)N2CCN(CC2)CCCCN3C(=O)CC(CC3=O)(C)C.[Cl-] | 1 |
C1=NC(=C(C2=C1[NH]C3=C2C(=CC=C3)OC4=CC=C(C=C4)Cl)COC)C(OC(C)C)=O | 1 |
O=C2C1=C(CNCC1)ON2 | 1 |
C1=NC(=NC(=C1CN(C(=C(SSCC2CCCO2)\CCO)/C)C=O)N)C | 1 |
C1=C(Cl)C=CC3=C1N(C2=C(C=CC=C2)S3)CCCN5CCC(C4C(OCC4)=O)(O)CC5 | 1 |
[C@@H]1([P](O)(O)=O)[C@H](C)O1 | 1 |
C1=CC=CC=C1[P](C2=CC=CC=C2)(CC(NN)=O)=O | 1 |
[C@H](NC(C3=CC=C(NCC1=NC2=C(N=C1)NC(=NC2=O)N)C=C3)=O)(CCC(O)=O)C(O)=O | 1 |
C1=CC(=CC2=C1[N](C4=C2CN(CCCC(C3=CC=C(C=C3)F)O)CC4)C5=CC=C(F)C=C5)F | 1 |
C1=C(C(F)(F)F)C=CC3=C1N(C2=C(SC=C2)S3)CCCN4CCN(CCO)CC4 | 1 |
C1=CC=CC=C1N2C5(C(NC2)=O)CCN(CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)CC5 | 1 |
[C@@H]1(C3=C([C@H](C2=C1C=CC=C2)C)C=CC(=C3)C(F)(F)F)CCCN(C)C | 1 |
C1=C(C(=CC=C1[S](N)(=O)=O)OC)C(NCC3N(CC2=CC=C(F)C=C2)CCC3)=O | 1 |
C1=C4C(=CC(=C1)CN3CCN(C(COC2=CC=C(Cl)C=C2)=O)CC3)OCO4 | 1 |
C3=C(C1=NC(=N[N]1C)C2=CC=CN=C2)C(=CC=C3)CO | 1 |
C1=C(C=CC=C1NC(NC2=NC(=O)CN2C)=O)Cl | 1 |
C1=CC=CC=C1C2C(NC(=O)CO2)C | 1 |
C4=C3[NH]C1=C(CCNC1CC2=CC=CC=C2)C3=CC=C4 | 1 |
C3=C(C1C(NCC)C2CC1CC2)C=CC=C3 | 1 |
C3=C(C1C(N(CCO1)CCOC(C(C2=CC=CC=C2)CC)=O)C)C=CC=C3 | 1 |
C1=CC(=CC=C1C(CCCN3CCN(C(OC2CCCCC2)=O)CC3)=O)F | 1 |
C3=C(C2C(COC1=CC=C(OC)C=C1)CN(C)CC2)C=CC=C3 | 1 |
[C@H]1(NC(=O)CC1)C(=O)N2CCCCC2 | 1 |
C1=C(N=C2[N]1C(=C(CC)C(=N2)OC)C)C3=NOC(=N3)C | 1 |
C1=CC=CC2=C1C3=C(C(=O)N2CCCN(C)C)C=CC=C3 | 1 |
C3=C(C2(OC(C1CCCCN1)CO2)CC)C=CC=C3 | 1 |
C1=C(C=CC=C1N3CCN(CCCN2C(N(C(=N2)CC)CC)=O)CC3)Cl | 1 |