smiles stringlengths 4 580 | activity stringclasses 3 values | HIV_active int64 0 1 |
|---|---|---|
CCCCCCCCCCCCCCCCCCOCC(CCP(=O)(CP(=O)(O)O)Oc1ccccc1)OCCCCCCCCCCCCCCCCCC | CI | 0 |
C=CCCCC(C#N)(c1ccccc1)N(C)C | CI | 0 |
CCOC(=S)C=Cc1ccccc1 | CI | 0 |
CCOC(F)(F)C=Cc1ccccc1 | CI | 0 |
CCOC(=O)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 | CI | 0 |
COC(=O)CCC(=O)Nc1ccc(Cl)cc1C | CI | 0 |
CCOC(=O)C(=NNc1cccc(C(F)(F)F)c1)C(N)=C(C#N)C(=O)OCC | CI | 0 |
CCC(=O)CC(=O)CCC(=O)Nc1cc(C)ccc1C | CI | 0 |
Cc1ccc(C)c(NC(=O)CCC(=O)CC(=O)C(C)(C)C)c1 | CI | 0 |
C=C(C)S(=O)(=O)c1ccccc1 | CI | 0 |
C=C(CS(=O)(=O)c1ccccc1)C(=O)OCC | CI | 0 |
C=C(C)CC(OC(=O)C(C)(C)C)c1ccccc1 | CI | 0 |
CC#CCC(OC(C)=O)c1ccccc1 | CI | 0 |
OCC=Cc1ccc(O)c(O)c1 | CI | 0 |
Cc1ccc(C=CCO)cc1 | CI | 0 |
OCC=Cc1ccc(Cl)cc1 | CI | 0 |
OCC=Cc1cccc(Cl)c1 | CI | 0 |
O=C(O)CCc1ccc(O)c(O)c1 | CI | 0 |
O=S(O)CCCCSSCc1ccccc1CSSCCCCS(=O)O.[NaH] | CI | 0 |
Cl.NCCSSCc1ccccc1CSSCCN | CI | 0 |
Cl.NCCCNCCSSCc1ccccc1CSSCCNCCCN | CI | 0 |
COc1c(Cl)cc(Cl)cc1S(=O)O.[NaH] | CI | 0 |
COc1c(Cl)cc(S(=O)O)cc1Cl.[NaH] | CI | 0 |
O=S(O)c1cc(Cl)cc(Cl)c1O | CI | 0 |
COS(=O)c1cc(Cl)cc(Cl)c1O | CI | 0 |
O=S(O)c1cc(Cl)c(O)c(Cl)c1 | CI | 0 |
COc1c(Cl)cc(S(=O)OC)cc1Cl | CI | 0 |
Cc1ccc(SSCCCCCS(=O)O)cc1.[NaH] | CI | 0 |
O=S(O)CCCCCSSc1ccccc1.[NaH] | CI | 0 |
O=S(O)CCCCCSSc1ccc(Cl)cc1.[NaH] | CI | 0 |
Cc1ccc(SSCCCS(=O)O)cc1.[NaH] | CI | 0 |
O=S(O)CCCSSc1ccccc1.[NaH] | CI | 0 |
Cc1ccc(SSCCCCS(=O)O)cc1.[NaH] | CI | 0 |
COc1cc(OC)c(SSCCCCS(=O)O)c(OC)c1.[NaH] | CI | 0 |
CCCCCCCCCCNCCSSCc1ccc(Cl)cc1.Cl | CI | 0 |
O=S(=O)(CC#CCO)c1ccccc1 | CI | 0 |
O=S(=O)(C=C=CCO)c1ccccc1 | CI | 0 |
O=C(O)C(=CC=Cc1ccccc1)C(=O)O | CI | 0 |
CC(C)OC(=O)c1cc(NC(=O)C(C)(C)C)c(F)cc1Cl | CI | 0 |
CN(C)C(=N)c1ccccc1.Cl | CI | 0 |
CC(C)N(O)C(=N)c1ccccc1.Cl | CI | 0 |
COc1ccc(Br)c(CCCCC(=O)O)c1 | CI | 0 |
COc1ccc(OCC(=O)O)c(C(=O)CCC(=O)O)c1 | CI | 0 |
COc1ccc(O)c(C(=O)CCC(=O)O)c1 | CI | 0 |
C#CCC(O)c1ccccc1C(O)CC#C | CI | 0 |
CC(=O)c1cc([N+](=O)[O-])ccc1OCC(=O)O | CI | 0 |
O=C(CO[N+](=O)[O-])OCC=Cc1ccccc1 | CI | 0 |
CSCCOC(=O)C(=[N+]=[N-])c1ccc([N+](=O)[O-])cc1 | CI | 0 |
O=C(CO[N+](=O)[O-])OCC(=O)c1ccccc1 | CI | 0 |
C[S+](C)CCOC(=O)C(=[N+]=[N-])c1ccc([N+](=O)[O-])cc1.[I-] | CI | 0 |
O=C(O)C(O[N+](=O)[O-])c1ccccc1 | CI | 0 |
C=C=C(C(=O)OC)S(=O)c1ccccc1[N+](=O)[O-] | CI | 0 |
C=C=C(C(=O)OC)S(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | CI | 0 |
COc1c(NC(C)=O)cc(C)cc1NC(C)=O | CI | 0 |
N#CCCN(CCC#N)C(=O)c1cccc(C(=O)N(CCC#N)CCC#N)c1 | CI | 0 |
OCCN(CCO)c1cccc(N(CCO)CCO)c1 | CI | 0 |
CC(=O)Oc1ccc(O)c(O)c1CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C | CI | 0 |
COC(=O)C(=NNc1ccccc1[N+](=O)[O-])C(=O)OC | CI | 0 |
CCOC(=O)C(Cc1cc(OC)c(CC(C(=O)OCC)C(=O)OCC)cc1OC)C(=O)OCC | CI | 0 |
COc1cc(CC(C(=O)O)C(=O)O)c(OC)cc1CC(C(=O)O)C(=O)O | CI | 0 |
N#CC(C#N)SCc1ccccc1 | CI | 0 |
CSC(=S)c1ccc(C(=S)SC)cc1 | CI | 0 |
CCc1ccc(C(C)=NNC(N)=S)cc1 | CI | 0 |
CCOc1ccc(C(C)=NNC(N)=S)cc1 | CI | 0 |
COc1ccc(C(C)=NNC(N)=S)cc1OC | CI | 0 |
CC(=NNC(N)=O)c1ccccc1 | CI | 0 |
CC(Cc1ccccc1)=NNC(N)=S | CI | 0 |
CCOC(=O)c1ccc(C(C)=NNC(N)=S)cc1 | CI | 0 |
CN(C=O)C=Cc1cc(O)ccc1O | CI | 0 |
CC(=O)NC=Cc1cc(O)ccc1O | CI | 0 |
CCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCc1ccccc1 | CI | 0 |
CCCCCCCCCCCC(=O)OCCOCCOCCOCc1ccccc1 | CI | 0 |
CCCCCCCCCCCCCCCC(=O)OCCOCCOCCOCc1ccccc1 | CI | 0 |
CCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCc1ccc(OC)cc1 | CI | 0 |
CCCCCC(=O)OCCOCCOCCOCCOCCOCc1ccccc1 | CI | 0 |
CCCCCCCCCCCCCCCCOC(=O)c1cc(OCCOP(=O)(O)O)cc(C(=O)OCCCCCCCCCCCCCCCC)c1 | CI | 0 |
CCCCCCCCCCCCCCCCOC(=O)c1cc(O)cc(C(=O)OCCCCCCCCCCCCCCCC)c1 | CI | 0 |
CCCCCC[N+](C)(C)Cc1ccc(C[N+](C)(C)CCCCCC)cc1.[Br-] | CI | 0 |
CCCCCCCC[N+](C)(C)Cc1ccc(C[N+](C)(C)CCCCCCCC)cc1.[Br-] | CI | 0 |
CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(C[N+](C)(C)CCCCCCCCCCCCCCCC)cc1.[Br-] | CI | 0 |
CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(C[N+](C)(C)CCCCCCCCCCCCCCCCCC)cc1.[Br-] | CI | 0 |
CN(C)CCCOc1c(Br)cc(CCN(C)C)cc1Br | CI | 0 |
CC(=Cc1ccccc1)C(O)S(=O)(=O)O.[NaH] | CI | 0 |
CC(CCC(=O)O)c1ccc(Br)cc1 | CI | 0 |
CC(c1ccc(Br)cc1)C(C(=O)O)C(=O)O | CI | 0 |
COc1cc(C)c(O)c(C(=O)O)c1 | CI | 0 |
CC(=O)c1cccc(C)c1C(=O)O | CI | 0 |
Cc1cc(C)c(C(=O)O)c(N)c1O | CI | 0 |
Cc1ccccc1NC(=O)C=NO | CI | 0 |
O=S(=O)(O)C(O)C=Cc1ccccc1.[NaH] | CI | 0 |
CCCCCCCCCCCCCC=CC(OC(=O)c1ccccc1)C(CO)N=[N+]=[N-] | CI | 0 |
NNC(=O)CCC(=O)Nc1ccc(Cl)cc1Cl | CI | 0 |
NC(=S)NNC(=O)CCC(=O)Nc1ccc(Cl)cc1Cl | CI | 0 |
NNC(=O)CCC(=O)Nc1cc(Cl)c(Cl)cc1Cl | CI | 0 |
CCOc1ccccc1NC(=O)CCC(=O)NN | CI | 0 |
CCOC(=O)C(=O)Nc1c(C)cccc1C(C)C | CI | 0 |
CCOC(=O)C(=O)Nc1ccccc1C(C)C | CI | 0 |
CCOC(=O)C(=O)Nc1cc(Cl)ccc1Cl | CI | 0 |
COc1cc(OC)c(C#N)c(OC)c1C | CI | 0 |
CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 | CI | 0 |
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