smiles
stringlengths 3
199
| activity
float64 0
1
|
|---|---|
C1=CC=CC=C1CC(NC(N)=O)=O | 1 |
C1=CC=CC=C1C(C(NC(N)=O)=O)CC | 1 |
C1=C(OCC(NN)C)C=CC=C1 | 1 |
C1=CC(=CC=C1C(NC(C)C)=O)CNNC | 1 |
C1=CC(=CC=C1OC(CN(CC)CC)=O)NC(C)=O | 1 |
C1=CC=C(C(=C1C(C)C)O)C(C)C | 1 |
[C@H](C1=CC(=CC=C1)OC(N(CC)C)=O)(N(C)C)C | 1 |
C(C1=CC=CC=C1O)(=O)N | 1 |
[C@@H](CC1=CC=CC=C1)(N(CC#C)C)C | 1 |
[C@H](C(=O)OC1=CC=C(C=C1)NC(=O)C)(NC(=O)C)CCSC | 1 |
C1=CC=CC(=C1OCC(COC(C(Cl)(Cl)Cl)O)OC(C(Cl)(Cl)Cl)O)C | 1 |
C1=C(C(=C(C=C1C(NCC(N(CC)CC)=O)=O)OC)OC)OC | 1 |
C1=CC(=CC=C1CNC(C(C)C)CCCCCC(O)=O)F | 1 |
C1=C(CC(CC=C)N)C=CC=C1 | 1 |
[C@@H](O)([C@@H](O)C(=O)O)C(=O)O.[C@@H](N)(CC1=CC=C(N(C)C)C=C1C)C | 1 |
C1=CC(=CC=C1NCCC(N(C)C)=O)Br | 1 |
C1=C(Br)C(=CC(=C1C(NCCN(CC)CC)=O)OC)N | 1 |
C1=CC=CC=C1C(NNC(OCC)=O)C | 1 |
[H+].C1=C(CC(N(C)C)(CO)C)C=CC(=C1Cl)Cl.[Cl-] | 1 |
C1=CC(=CC=C1OCC(COC(N)=O)O)Cl | 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 |
C1=CC(=CC=C1OCC(NCCN(CC)CC)=O)Cl | 1 |
C1=C(C(=N/OCCN)/CCCCOC)C=CC(=C1)Cl | 1 |
C1=CC=CC=C1CCNC(CCCl)=O | 1 |
NC(=N)NCCCOc1ccccc1 | 1 |
[C@H](CC1=CC(=C(C=C1)O)O)(C(O)=O)N | 1 |
C1=CC=CC(=C1)C(=O)C(C)N(C)C | 1 |
C1=C(CC\C(CN)=C/F)C=CC(=C1)F | 1 |
N(C(=O)C)C1=CC=C(O)C=C1 | 1 |
C1=C(NC(CC)=O)C=CC(=C1)O | 1 |
C1=C(C(C(C)(C)O)(C)O)C=CC(=C1)Cl | 1 |
[Cl].C1=CC=CC=C1CCNN | 1 |
C1=CC=CC=C1CC(NN)C | 1 |
C1=C([S](C)(=O)=O)C=CC(=C1C(NCCN(CC)CC)=O)OC | 1 |
C1=C(NC(C(Cl)(Cl)Cl)=O)C=CC(=C1)O | 1 |
[N+](=NCC(=O)N[C@@H]([C@H](O)C1=CC=C([N+]([O-])=O)C=C1)CO)=[N-] | 1 |
C(Cl)Cl | 1 |
CCCC(C)C | 1 |
ClCC(F)(F)F | 1 |
[Na+].[Na+].[Na+].[O-]C(=O)[P]([O-])([O-])=O | 1 |
NC(CO)(CO)CO | 0 |
NC(N)=O | 1 |
OC(=O)CCCCCCCC(O)=O | 0 |
[Cl-].CC(C[N+](C)(C)C)OC(N)=O | 0 |
C[S](=O)(=O)OCCCCO[S](C)(=O)=O | 1 |
CCCCNC(=O)OCC(C)(CCC)COC(N)=O | 1 |
CCCC(CCC)C(O)=O | 1 |
NC(=O)NO | 1 |
ClCCNC(=O)N(CCCl)N=O | 1 |
OCC(O)C(O)C(O)C(O)CO | 0 |
FCOC(C(F)(F)F)C(F)(F)F | 1 |
[Na+].[O-][S](=O)(=O)CCS | 0 |
CC(Cl)(Cl)Cl | 1 |
C(CCl)(F)(F)F | 1 |
CC(C)CO | 1 |
CCC(C)(C)C | 1 |
CCCC(C)CC | 1 |
CCC(C)CC | 1 |
CCC(C)=O | 1 |
ClCCl | 1 |
CCOCC | 1 |
C=COC=C | 1 |
FC(F)OC(F)(F)C(F)Cl | 1 |
CCO | 1 |
FC(F)(F)COC=C | 1 |
FC(F)(F)C(Cl)Br | 1 |
CCCCCCC | 1 |
CCCCCC | 1 |
FC(F)OC(Cl)C(F)(F)F | 1 |
COC(F)(F)C(Cl)Cl | 1 |
CCC(C)C(CC)C(=O)NC(N)=O | 1 |
CCCCC | 1 |
CCCO | 1 |
CC(C)=O | 1 |
OC(O)C(Cl)(Cl)Cl | 1 |
C[N+](C)(C)CCO | 1 |
FC(Br)C(F)(F)F | 1 |
CN(C)CCO | 1 |
ClC=C(Cl)Cl | 1 |
ClC(Cl)Cl | 1 |
CC(C)O | 1 |
CC\C(=C/C)C(=O)NC(N)=O | 1 |
CCC(C)(CC)OC(N)=O | 1 |
CCC(O)(\C=C\Cl)C#C | 1 |
CCCC(C)(COC(N)=O)COC(N)=O | 1 |
NCCCNCCS[P](O)(O)=O | 0 |
CCC(C)(O)C#C | 1 |
CCN(CC)C(=S)SSC(=S)N(CC)CC | 1 |
CC[C@@H](CO)NCCN[C@@H](CC)CO | 0 |
ClC(C(F)(F)Cl)(F)F | 1 |
C(C(C(NC(NC(C)=O)=O)=O)(CC)Br)C | 1 |
C(C(NC(C)=O)C(O)=O)CC(N)=O | 1 |
C(C(C)(C)O)C | 1 |
[C@H](CCCNC(C)=O)(C(O)=O)NC(C)=O | 1 |
CC(C(C(NC(N)=O)=O)Br)C | 1 |
C(Br)(Br)Br | 1 |
C(C(CCCC)CC)NC(CC(C)O)=O | 1 |
C(C(OC(C(Cl)(Cl)Cl)O)C)C(C)(C)O | 1 |
C(Cl)(Cl)Cl | 1 |