Datasets:
smiles
stringlengths 3
199
| activity
float64 0
1
|
|---|---|
C(=O)(OC(C)(C)C)CCCc1ccc(cc1)N(CCCl)CCCl | 1 |
C[C@H](N)Cc1ccccc1 | 1 |
C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl | 1 |
CC(N)COc1c(C)cccc1C | 1 |
c1(ccccc1)CC | 1 |
c1(c(cc(NC(CCC)=O)cc1)C(C)=O)OCC(CNC(C)C)O | 1 |
CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(c1)C(C)=O | 1 |
CC(=O)Nc1ccc(O)cc1 | 1 |
CC(=O)Oc1ccccc1C(O)=O | 0 |
C[C@@](Cc1ccc(O)c(O)c1)(NN)C(O)=O | 0 |
OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl | 0 |
NNCCc1ccccc1.O[S](O)(=O)=O | 1 |
NC(=O)OCCCc1ccccc1 | 1 |
NCC(O)c1ccc(O)c(O)c1 | 0 |
OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)[N+]([O-])=O | 0 |
CCCNC(=O)N[S](=O)(=O)c1ccc(Cl)cc1 | 0 |
CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1 | 0 |
CC(C)(Oc1ccc(Cl)cc1)C(O)=O | 0 |
CCN(CC)CCOC(=O)c1ccc(N)cc1 | 1 |
CC(C)c1cccc(C(C)C)c1O | 1 |
NCCc1ccc(O)c(O)c1 | 0 |
CN[C@@H](C)[C@H](O)c1ccccc1 | 0 |
CNC[C@H](O)c1ccc(O)c(O)c1 | 0 |
CCC(=C)C(=O)c1ccc(OCC(O)=O)c(Cl)c1Cl | 0 |
NC(N)=N\N=C\c1c(Cl)cccc1Cl | 0 |
CC(C)Cc1ccc(cc1)C(C)C(O)=O | 0 |
C[C@H](N)[C@H](O)c1cccc(O)c1 | 0 |
CC(C)NCC(O)c1ccc(O)c(O)c1 | 0 |
N[C@@H](Cc1ccc(O)c(O)c1)C(O)=O | 0 |
COCCc1ccc(OCC(O)CNC(C)C)cc1 | 1 |
NC(Cc1ccc(cc1)N(CCCl)CCCl)C(O)=O | 0 |
C[C@](N)(Cc1ccc(O)c(O)c1)C(O)=O | 0 |
[Na+].CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I | 0 |
CC(C)NCC(O)c1ccc(N[S](C)(=O)=O)cc1 | 1 |
NCC(O)c1cccc(O)c1 | 0 |
CCOc1ccc(NC(C)=O)cc1 | 0 |
CCCN(CCC)[S](=O)(=O)c1ccc(cc1)C(O)=O | 0 |
OC(=O)c1ccccc1O | 0 |
CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 | 0 |
c1ccccc1 | 1 |
CCCCNC(=O)N[S](=O)(=O)c1ccc(C)cc1 | 0 |
CC(N)Cc1ccccc1 | 1 |
CCc1ccccc1 | 1 |
CCOC(=O)c1ccc(N)cc1 | 1 |
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 | 1 |
OCCOC(=O)NCc1ccccc1 | 1 |
OC(=O)CNC(=O)c1ccccc1O | 1 |
Cc1ccccc1 | 1 |
Cc1cccc(C)c1 | 1 |
COC(=O)c1ccc(cc1)C(=O)OC | 1 |
Cc1ccccc1C | 1 |
Cc1ccc(C)cc1 | 1 |
c1cc(ccc1CCCC(OC(C)(C)C)=O)N(CCCl)CCCl | 1 |
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 | 0 |
CCC(O)(COC(N)=O)c1ccccc1 | 1 |
CCN(CC)CC(=O)Nc1c(C)cccc1C | 1 |
CN(C)CCOC(=O)COc1ccc(Cl)cc1 | 1 |
CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O | 1 |
COc1cc(CCN)cc(OC)c1OC | 1 |
CN[C@@H](C)Cc1ccccc1 | 1 |
COc1ccccc1OCC(O)COC(N)=O | 1 |
Nc1ccc(C(O)=O)c(O)c1 | 0 |
CNCC(O)c1ccc(O)c(O)c1 | 0 |
NC(CO)C(=O)NNCc1ccc(O)c(O)c1O | 0 |
CC(C)(C)NCC(O)c1ccc(O)c(NC(N)=O)c1 | 0 |
CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1 | 0 |
CCNCC(O)c1cccc(O)c1 | 0 |
CC(Cc1ccccc1)NO | 0 |
CNC(C)C(O)c1ccc(O)cc1 | 0 |
CNC(C)C(=O)c1ccc(OC)cc1 | 0 |
CNCC(O)c1cccc(OC(=O)C(C)(C)C)c1 | 0 |
C1=CC(=CC=C1CC(OC(C(C)N)=O)(C)C)Cl | 1 |
C1=CC=CC(=C1C(O)=O)OC(C)=O | 1 |
C1=CC=CC=C1CNC(CCCl)=O | 1 |
C(C1=CC=CC=C1)O | 1 |
C1=C(C(=C(C=C1Br)C)O)C(N)=O | 1 |
C1=C(C=CC(=C1)NC(C)=O)OC(C)(C)C | 1 |
C1=C(C(=CC=C1C(/CCCCC)=N\OCCN)C)N | 1 |
C1=C(C(OC(N)=O)C#C)C=CC=C1 | 1 |
C1=C(C=CC(=C1)[S](N)(=O)=O)C(O)=O | 1 |
[C@@H](C(C1=CC=CC=C1)=O)(C)N | 1 |
C1=C(C(O)C(CO)NC(C(Cl)Cl)=O)C=CC(=C1)C(=O)C | 1 |
C1=C(C(=CC(=C1)Cl)Cl)OCCCN(CC#C)C | 1 |
C1=C(C(N)=O)C=C(C(=C1OC)OCCCCCCCCCC)OC | 1 |
C1=C(Cl)C=C(C(=C1C(NCCN(CC)CC)=O)OC)Cl | 1 |
CN(C(C)CC1=CC=CC=C1)C | 1 |
C1=C(C=CC=C1C(CNC(CCCO)=O)(CC)CC)OC | 1 |
C1=C(C(COC(N)=O)COC(N)=O)C=CC=C1 | 1 |
C1=CC(=CC=C1C(CC(C)(C)O)(C)O)Cl | 1 |
C1=C(C(CNC(C)(C)C)O)C(=CC=C1)F | 1 |
[C@@H](C1=CC=C(C=C1)[S](C)(=O)=O)([C@H](NC(C(Cl)Cl)=O)CF)O | 1 |
CCOC(=O)N(CCN(C)C)c1cccc(c1)C(F)(F)F | 1 |
C1=CC(=CC=C1[S](CC)(=O)=O)F | 1 |
C1=C(C(F)(F)F)C=CC(=C1)C(=N/OCCN)/CCCCOC.O=C(O)\C=C/C(=O)O | 1 |
C1=CC(=CC=C1OCC(NNC(C)C)=O)Cl | 1 |
C1=CC=CC=C1C(NN)C | 1 |
[H+].C1=C(OCC(=O)NCCN(CC)CC)C=CC(=C1)OC.[Cl-] | 1 |
C1=C(C=CC=C1O)NC(C)=O | 1 |
C1=C(C(C(C)(C)O)(C)O)C=CC=C1Cl | 1 |
C1=CC=CC=C1CN(CC#C)C | 1 |
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