smiles
stringlengths 4
580
| activity
stringclasses 3
values | HIV_active
int64 0
1
|
|---|---|---|
CCN(CC)CC(=O)Nc1cc(NC(=O)CN(CC)CC)c(C)c(NC(=O)CN(CC)CC)c1 | CI | 0 |
Cc1c(Cl)cccc1NC(=O)CN(CC(C)C)CC(C)C | CI | 0 |
CCOCC(CN(CC)CC)N(CC)CC(=O)Nc1c(C)cccc1C | CI | 0 |
CCN(CC)C(C)C(=O)Nc1cccc(Cl)c1C | CI | 0 |
N#CNC(=N)NC(=O)c1ccccc1 | CI | 0 |
O=C(CS)Nc1cccc(O)c1 | CI | 0 |
COc1ccc(C(C)=NN)cc1 | CI | 0 |
NC(CSSCC(NC(=O)OCc1ccccc1)C(=O)O)C(=O)O | CI | 0 |
CCOC(=N)COC(=O)c1ccccc1 | CI | 0 |
C#CCN(C)Cc1ccccc1 | CI | 0 |
CC(C)C(=Nc1ccc(Cl)c(Cl)c1)N(C)C | CI | 0 |
CCC(C)C(=Nc1ccc(Cl)c(Cl)c1)N(C)C | CI | 0 |
C=C(C)C(=Nc1ccc(Cl)c(Cl)c1)N(C)C | CI | 0 |
CCOc1ccc(N)c(S)c1 | CI | 0 |
Cc1c(N=O)cc(C(C)C)c(O)c1I | CI | 0 |
NC(=O)C(N)c1ccccc1 | CI | 0 |
COc1cc(NC=O)c(OC)cc1Cl | CI | 0 |
CN(C)C(C(N)=O)c1ccccc1 | CI | 0 |
CN(C)C(C(N)=O)c1ccc(Cl)cc1 | CI | 0 |
O=C(Nc1ccc(O)cc1)C(Cl)(Cl)Cl | CI | 0 |
CC(C)(C)c1ccc(N=O)cc1 | CI | 0 |
COc1cc(N=O)c(N=O)cc1[N+](=O)[O-] | CI | 0 |
COc1cc(NC(C)=O)c(OC)cc1Cl | CI | 0 |
CC(C=Cc1ccccc1Cl)=NC(=S)NC(N)=S | CI | 0 |
CC(C=Cc1ccc(N(C)C)cc1)=NNC(=S)NCC(C)C | CI | 0 |
Cc1cccc(Cl)c1NC=O | CI | 0 |
CCCCCCCNC(=S)NN=Cc1ccccc1O | CI | 0 |
CCCCCCc1cc(S(=O)(=O)O)c(O)cc1O | CI | 0 |
COc1ccc(CC[N+](C)(C)C)cc1 | CI | 0 |
O=C(NNc1ccccc1)C(O)C(O)C(O)C(O)C(O)CO | CI | 0 |
CCOC(=O)C(=CNc1cccc(NC=C(C(=O)OCC)C(=O)OCC)c1)C(=O)OCC | CI | 0 |
CCOC(=O)C(c1ccccc1)[N+](C)(C)C | CI | 0 |
O=C(O)CCC(=O)Nc1ccccc1 | CI | 0 |
N#CSCc1ccc(Cl)cc1 | CI | 0 |
O=C(O)C=Cc1ccc(O)c(O)c1 | CI | 0 |
CCCCOC(=O)N(CCCC)c1ccccc1 | CI | 0 |
NP(N)(=O)Nc1ccccc1 | CI | 0 |
COP(=O)(OC)Oc1c(Cl)c(Cl)c(O)c(Cl)c1Cl | CI | 0 |
NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 | CI | 0 |
COc1ccc(C(C(N)=O)N(C)C)cc1 | CI | 0 |
CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I | CI | 0 |
CN(C)c1ccc(N=O)c(O)c1 | CI | 0 |
COc1ccccc1OCC(O)CO | CI | 0 |
CN(C)C(=S)Nc1ccc(Cl)cc1 | CI | 0 |
O=[N+]([O-])C(Cl)C(Cl)c1ccc(Cl)cc1 | CI | 0 |
NS(=O)(=O)c1ccc(NC(=O)C=CC(=O)O)cc1 | CI | 0 |
O=Nc1ccccc1 | CI | 0 |
CN(C)Cc1cc(CN(C)C)cc(CN(C)C)c1 | CI | 0 |
N=C(Cc1ccc(Cl)cc1)NO | CI | 0 |
CCOP(=O)(OCC)C(C)(C)N.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1 | CI | 0 |
N=C(Nc1ccccc1)C(F)(F)F | CI | 0 |
N=C(NNS(=O)(=O)c1ccccc1)C(F)(F)F | CI | 0 |
CCOP(=O)(C=C(Cl)c1ccccc1)OCC | CI | 0 |
CCOP(=O)(C=Cc1ccccc1)OCC | CI | 0 |
CCCCCCCCCCNP(=S)(NCCCCCCCCCC)c1ccccc1 | CI | 0 |
N#CNC(=N)Nc1ccc(Cl)cc1 | CI | 0 |
CC(=O)C(C)(O)C(OP(=O)(O)O)c1ccccc1 | CI | 0 |
Cc1c(C)c(CC(C)(COS(C)(=O)=O)COS(C)(=O)=O)c(C)c(C)c1CC(C)(COS(C)(=O)=O)COS(C)(=O)=O | CI | 0 |
OCCN(CCO)c1cc(Cl)c(Cl)cc1Cl | CI | 0 |
CCOC(=O)c1ccc(N(CCC(CN)=NNC(N)=O)C(C)=O)cc1 | CI | 0 |
O=S(OO)c1cc(Cl)c(O)c(Cl)c1 | CI | 0 |
CNNCc1ccc(C(=O)NC(C)C)cc1 | CI | 0 |
CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1 | CI | 0 |
CN(C)Cc1ccccc1CCO | CI | 0 |
N#CC(Cc1ccccc1)C(N)=O | CI | 0 |
O=[N+]([O-])C=Cc1ccc(O)cc1 | CI | 0 |
O=C(O)C=CC(=O)Nc1ccccc1O | CI | 0 |
COP(=O)(OC)C(=O)c1ccccc1 | CI | 0 |
NC(=O)OCC(O)COc1ccc(Cl)cc1 | CI | 0 |
CC(C)c1ccc(C(C(=O)O)=C(O)C(=O)O)cc1 | CI | 0 |
CCNC(=N)Nc1ccccc1 | CI | 0 |
C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl | CI | 0 |
NC(=O)C(F)(Cc1ccccc1)C(=O)O | CI | 0 |
CC(=NNC(=N)N)C(N=Nc1ccc(S(N)(=O)=O)cc1)=NNC(=N)N | CI | 0 |
Fc1c(F)c(F)c(S)c(F)c1F | CM | 1 |
O=Nc1c(N=O)c(N=O)c(N=O)c(N=O)c1N=O | CI | 0 |
NC(F)(Cc1ccccc1)C(=O)O | CI | 0 |
N=C(N)NNCCOc1c(Cl)cccc1Cl.O=S(=O)(O)O | CI | 0 |
N#CC(Cc1ccccc1)C(=O)NN | CI | 0 |
O=C(NCCCl)c1ccc(Cl)c(Cl)c1 | CI | 0 |
Cc1ccc(C(=O)NCCCl)cc1C | CI | 0 |
O=C(O)CCSSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | CI | 0 |
Fc1cc(F)c(F)c(S)c1F | CM | 1 |
Cc1ccc(C[N+](C)(C)N)cc1C | CI | 0 |
COc1ccc(C[N+](C)(C)N)cc1OC | CI | 0 |
CC(=N[N+](C)(C)C)c1ccc(C)c(C)c1 | CI | 0 |
CCOc1ccc(C=N[N+](C)(C)C)cc1OCC | CI | 0 |
COc1cc(C=NNC(=O)C[N+](C)(C)C)cc(OC)c1OC | CI | 0 |
N#CC(C#N)=Cc1ccc([N+](=O)[O-])cc1 | CI | 0 |
CCCCS(C)=NS(=O)(=O)c1ccc(C)cc1 | CI | 0 |
Clc1cc(Cl)c(OCC#CI)cc1Cl | CI | 0 |
COc1cc(CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(NC(C)=O)c(OC)c1OC | CI | 0 |
COc1cccc(C=N[N+](C)(C)C)c1O | CI | 0 |
O=C(NCCCl)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | CI | 0 |
CC(C)NC(=O)C=CC=Cc1ccc(Cl)cc1 | CI | 0 |
CCOC(=O)C(=Cc1ccc(C)cc1)P(=O)(OCC)OCC | CM | 1 |
CCOC(=O)C(=Cc1ccc(OC)cc1)P(=O)(OCC)OCC | CI | 0 |
CCOC(=O)C(=Cc1ccc(OC)c(OC)c1)P(=O)(OCC)OCC | CI | 0 |
CCN(CCO)c1ccc(N=O)cc1 | CI | 0 |
CC(C)(N)Cc1ccccc1Cl | CI | 0 |