smiles
stringlengths 4
580
| activity
stringclasses 3
values | HIV_active
int64 0
1
|
|---|---|---|
CCNC(=S)NN=C(c1ccc(OC)cc1)P(=O)(OCC)OCC | CI | 0 |
NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O | CI | 0 |
CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O | CI | 0 |
CNCC(=O)c1ccc(O)c(O)c1 | CI | 0 |
CC(C)Cc1ccc(C(C)C(=O)O)cc1 | CI | 0 |
CCSSC(=Nc1ccccc1)OCC(C)C | CI | 0 |
COC(=Nc1ccccc1)SSC(C)C | CI | 0 |
CC(C)CC(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)O | CI | 0 |
CC(=COS(=O)(=O)C(F)(F)F)c1ccccc1 | CI | 0 |
CC(=CO[Si](C)(C)C)c1ccccc1 | CI | 0 |
Cc1ccc(S)c(C(O)(C(F)(F)F)C(F)(F)F)c1 | CI | 0 |
COc1cc(Br)c(CCC#N)cc1OC | CI | 0 |
Cc1cc(N(C)C)c(C=O)c(C)c1C=O | CI | 0 |
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(C=O)cc1 | CI | 0 |
O=NCC(=O)OCc1ccccc1 | CI | 0 |
COc1ccc(C(N)=O)cc1N=NN(C)C | CI | 0 |
CCN(C)N=Nc1ccc(C(N)=O)cc1 | CI | 0 |
CC(=O)Nc1ccc(S(=O)(=O)NN=CC(=O)O)cc1 | CI | 0 |
Nc1cc(C(F)(F)F)ccc1S | CI | 0 |
Cc1cccc(C)c1N=O | CI | 0 |
Cc1ccc(NC(=O)NC(=O)CCl)cc1 | CI | 0 |
CCN(CC)CCC(=O)c1ccccc1 | CI | 0 |
CCCCCCCCCCCCN(O)C(=O)c1ccccc1 | CI | 0 |
NC(CC(C(=O)O)c1ccccc1)C(=O)O | CI | 0 |
NC(CCC(=O)O)(C(=O)O)c1ccccc1 | CI | 0 |
NC(C(=O)O)C(CC(=O)O)c1ccccc1 | CI | 0 |
C[S+](C)c1ccccc1NC(C)(C)C.O=C(O)C(F)(F)F | CI | 0 |
CC(=O)N(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)C | CI | 0 |
CCCC(C)N(CC(=O)Nc1ccc(S(N)(=O)=O)cc1)C(C)=O | CI | 0 |
ClC(Cl)(Cl)SSC(=Nc1ccccc1)SSC(Cl)(Cl)Cl | CI | 0 |
Cc1ccc(N=C(SSC(Cl)(Cl)Cl)SSC(Cl)(Cl)Cl)cc1 | CI | 0 |
CC=C=CCN(C)Cc1ccccc1.O=C(O)C(=O)O | CI | 0 |
CC(C)=C=CCN(C)Cc1ccccc1.O=C(O)C(=O)O | CI | 0 |
CCN(CC)CCN(CC)CC(=O)Nc1ccccc1Cl | CI | 0 |
COS(=O)(=O)O.C[S+](C)c1ccc(Cl)cc1 | CI | 0 |
CC(C)CC(N)C(=O)NC(C(N)=O)c1ccc(O)cc1.[Na]Cl | CI | 0 |
CC(=O)N(O)c1ccc(Cl)cc1 | CI | 0 |
C=CC[N+](CC)(CC)Cc1ccc(C[N+](CC)(CC)CC=C)cc1 | CI | 0 |
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 | CI | 0 |
O=C(NO)c1ccc(O)c(O)c1 | CI | 0 |
COc1cc(CCNC(C)=O)cc(OC)c1OC | CI | 0 |
CC(CN(C)C)C(=O)c1ccccc1 | CI | 0 |
O=C(O)CC(=O)Nc1ccccc1S | CI | 0 |
NCc1ccc(O)c(O)c1O | CI | 0 |
Cc1c(O)ccc(N=O)c1O | CI | 0 |
COC(=O)CSSCc1ccccc1 | CI | 0 |
CN(C)CCC(=O)C(=Cc1ccc(O)cc1)C(=O)CCN(C)C | CI | 0 |
COc1cccc(OC)c1SSCCN | CI | 0 |
CCCCCCCCCCNCCSSCc1ccc(OC)cc1 | CI | 0 |
Cc1ccc(SSCCN)cc1 | CI | 0 |
CCCCCCCCCCNCCSSCc1ccccc1 | CI | 0 |
CCCCCCCCCCNCCSSc1ccccc1 | CI | 0 |
NCCSSc1ccccc1C(=O)O | CI | 0 |
CCSSc1ccccc1C(=O)O | CI | 0 |
NCCSSc1ccccc1[N+](=O)[O-] | CI | 0 |
Cc1ccc(S(=O)(=O)SC(C)(C)C)cc1 | CI | 0 |
NCCSSc1ccc([N+](=O)[O-])cc1 | CI | 0 |
Cc1ccccc1SSCCN | CI | 0 |
NC(CSSc1ccccc1C(=O)O)C(=O)O | CI | 0 |
COC(=O)c1ccccc1SSCCN | CI | 0 |
NP(N)(=O)NC(=O)c1ccc(F)cc1 | CI | 0 |
NC(CSSCC(NC(=O)c1ccccc1)C(=O)O)C(=O)O | CI | 0 |
CC(=O)NCCSSCc1ccccc1CS(=O)O | CI | 0 |
C=C=C(C)C(c1ccccc1)N(C)C | CI | 0 |
NCCSC(C[N+](=O)[O-])c1ccccc1Cl | CI | 0 |
NC(CCSCc1ccccc1)P(=O)(O)O | CI | 0 |
NC(=O)C(NC=O)c1ccccc1 | CI | 0 |
CC(c1ccccc1)C(O)S(=O)(=O)O | CI | 0 |
CC(C)(C)c1cc(C(O)(C(F)(F)F)C(F)(F)F)c(S)c(C(O)(C(F)(F)F)C(F)(F)F)c1 | CI | 0 |
Cc1ccc(N=NN(C)C)cc1NC(=O)NCC(=O)OC(C)(C)C | CI | 0 |
CCOC(=O)C(C)(C)Oc1ccc(N=[N+]=[N-])cc1 | CI | 0 |
CCN(CC)C(=Nc1ccc(Cl)c(Cl)c1)SC(NC=O)=C(Cl)Cl | CI | 0 |
Cc1c(O)c(O)c(C)c(CCN)c1O | CI | 0 |
CCN(CC)CCOc1cccc(NC(=O)CN(CC)CC)c1 | CI | 0 |
CC(=O)C(C(=O)CCSCCO)C(SCCO)c1ccc(Cl)c(Cl)c1 | CI | 0 |
CCOC(=N)CCCSSc1ccc(N=[N+]=[N-])cc1 | CI | 0 |
O=C(Nc1cccc(C(F)(F)F)c1)C(Cl)=C(Cl)Cl | CI | 0 |
C=Cc1ccccc1.N=C(N)NC(=N)N | CI | 0 |
NC(=O)C(N)C(F)c1ccccc1 | CI | 0 |
CCNC(=O)c1ccccc1S(C)=O | CI | 0 |
CN(C)CC(C)(C)C(=O)C=Cc1ccccc1 | CI | 0 |
Cc1cc(C(=O)CSC(=S)SC(C)(C)C)ccc1Cl | CI | 0 |
C=C(CN(C)C)C(=O)c1ccc(C)cc1C | CI | 0 |
C=C(CN(C)C)C(=O)c1cc(C)ccc1C | CI | 0 |
C=C(CN(C)C)C(=O)c1ccccc1OC | CI | 0 |
CCN(CC)CC(C)(C)C(=O)C=Cc1ccc(C)cc1 | CI | 0 |
O=C(CSS(=O)(=O)O)c1ccccc1 | CI | 0 |
O=C(O)C=CC(=O)Nc1ccccc1 | CI | 0 |
CN(C)C(=O)C(NCCO)c1ccccc1 | CI | 0 |
COc1cc(O)c(C(C)=O)c(O)c1 | CI | 0 |
CCCCCCCCCCCCCCCc1cc(O)ccc1N=O | CI | 0 |
O=Nc1ccccc1C(=O)O | CI | 0 |
COC(=O)CSSCc1ccc([N+](=O)[O-])cc1 | CI | 0 |
O=C(O)CC(SSCc1ccccc1)C(=O)O | CI | 0 |
O=Nc1ccccc1N=O | CI | 0 |
O=Nc1ccc(Br)cc1 | CI | 0 |
COC(=O)C(=O)C(C#N)c1cccc(O)c1C(=O)OC | CI | 0 |
CCN(CC)C(=O)c1ccc(O)c(OC)c1 | CI | 0 |
CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1 | CI | 0 |
CC(C)N(C(=O)c1ccc([N+](=O)[O-])cc1)C(C)C | CI | 0 |