smiles stringlengths 4 580 | activity stringclasses 3 values | HIV_active int64 0 1 |
|---|---|---|
COc1ccc(NC(=O)CCC(CC(=O)C(C)(C)C)=NNC(=O)C(N)=O)cc1 | CI | 0 |
O=C(CO)CC(=O)C(=O)Nc1ccccc1 | CI | 0 |
CCCCN(CCCC)C(=O)C(=O)C(C#N)c1ccc(C)cc1 | CI | 0 |
CCCCC(C(=O)C(=O)Nc1ccc(C)cc1C)C(=O)C(C)C | CI | 0 |
Cc1cccc(C)c1NC(=O)C(=O)CC(=O)CO | CI | 0 |
CCCCN(CCCC)C(=O)C(=O)CC(=O)C=Cc1ccccc1 | CI | 0 |
CCCCCCCCCCCC(=O)c1c(O)cccc1O | CI | 0 |
CCCCCCCCCC(=O)CC(=O)c1c(O)cccc1O | CI | 0 |
CCCCCCCCCCCC(=O)CC(=O)c1c(O)cccc1O | CI | 0 |
CCCCCCCCCC(=O)CC(=O)c1ccc(O)cc1O | CI | 0 |
CC(=O)ON=C(C)c1ccccc1O | CI | 0 |
COc1cc(O)c(C(=O)CC(C)=O)c(OC)c1 | CI | 0 |
CCCCC(C(=O)CCC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)C(C)C | CI | 0 |
N#CC(C(=O)C(N)=O)c1ccccc1Cl | CI | 0 |
CC(C)=CC(=O)CC(=NNC(N)=S)C(=O)Nc1ccc(Cl)cc1 | CI | 0 |
CC(CC(=O)CCCC(=O)Nc1ccc(Cl)cc1Cl)=NNC(=O)CC#N | CI | 0 |
CCC(=NO)C(C)C(=O)CCC(=O)Nc1ccc(Cl)cc1 | CI | 0 |
Cc1cccc(C)c1NC(=O)CCC(=O)CC(=O)C(C)C | CI | 0 |
CC(=O)CC(=O)Nc1ccc(OS(N)(=O)=O)cc1 | CI | 0 |
CC(=O)CC(=O)Nc1ccccc1[N+](=O)[O-] | CI | 0 |
N#CCC(=O)Nc1ccccc1O | CI | 0 |
Cc1ccc(NC(=O)CCC(CC(=O)C(C)(C)C)=NNC(=O)C(N)=O)cc1C | CI | 0 |
CN(C)CCC(CCN(C)C)=NOC(=O)c1ccccc1.Cl | CI | 0 |
CCOC(=O)C(O)=C(C(=O)OC)c1ccc(Cl)cc1.[NaH] | CI | 0 |
CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(C)N)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)O | CI | 0 |
CC(C)C(O)C(=O)C(Sc1ccccc1)C(C)C | CI | 0 |
CCC(OCc1ccccc1)C(C)=CCC(C)CO | CI | 0 |
COC(=O)N(C)C(C#N)CCc1ccccc1 | CI | 0 |
COC(=O)N(CCc1ccccc1)C(C)(C)C#N | CI | 0 |
C[Si](C)(C)C=CCCNC(C#N)c1ccccc1 | CI | 0 |
CC(C)[Si]([Se]c1ccccc1)(C(C)C)C(C)C | CI | 0 |
CN(C)P(CCP(CCP(N(C)C)N(C)C)c1ccccc1)N(C)C | CI | 0 |
C=CP(CCP(CCP(C=C)N(CC)CC)c1ccccc1)N(CC)CC | CI | 0 |
CN(C)P(=S)(CCPc1ccccc1)N(C)C | CI | 0 |
CN(C)P(CCPc1ccccc1)N(C)C | CI | 0 |
CCOC(=O)C(C(=O)OCC)P(=S)(S)c1ccccc1.[NaH] | CI | 0 |
O=C(O)C(C(=O)O)P(=S)(S)c1ccccc1.[NaH] | CI | 0 |
CCOC(=O)CP(=S)(S)c1ccccc1.[NaH] | CI | 0 |
O=C(O)CP(=S)(S)c1ccccc1.[NaH] | CI | 0 |
CCCCC=C(CCCNCCc1ccccc1)[Si](C)(C)C | CI | 0 |
C[Si](C)(C)C=CCCNCc1ccccc1 | CI | 0 |
CCCCN(C=O)CCc1ccccc1 | CI | 0 |
COC=CCCCNCc1ccccc1 | CI | 0 |
COC=CCCCN(CC#N)Cc1ccccc1 | CI | 0 |
CCCCN(CCCC=COC)C(C#N)c1ccccc1 | CI | 0 |
C#Cc1cccc(NC(=O)C=CC(=O)O)c1 | CI | 0 |
COC(C=Cc1ccccc1)=C[SH](C)(=O)N(C)C | CI | 0 |
C=CCCC(=O)C(Cc1ccccc1OC)C(=O)OC | CI | 0 |
COCS(=O)(=O)c1ccccc1 | CI | 0 |
C=CC(C)(O)CN(C=O)Cc1ccccc1 | CI | 0 |
C=CC(C)(O)CNc1ccccc1 | CI | 0 |
CCOC#CCCOCc1ccccc1 | CI | 0 |
COC(=O)CCC(=O)Nc1cc(C)ccc1C | CI | 0 |
CCOC(=O)C(=O)Nc1ccc(Cl)cc1C | CI | 0 |
CCOC(=O)C(=O)Nc1ccccc1OCC | CI | 0 |
CCOC(=O)C(=O)Nc1ccccc1CC | CI | 0 |
COC(=O)CCC(=O)Nc1cc(Cl)ccc1Cl | CI | 0 |
CC(C(=O)O)N(N=O)c1ccccc1 | CI | 0 |
CCOC(=O)C(=O)Nc1c(C)cccc1CC | CI | 0 |
CCOC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1C#N | CI | 0 |
COC(=O)C(=O)C(CC(=O)Nc1ccc(C)cc1)C(=O)OC | CI | 0 |
COC(=O)C(CC=O)C(=O)C(=O)Nc1cccc(C(F)(F)F)c1 | CI | 0 |
COC(=O)C(=O)C(CC(=O)Nc1c(C)cccc1C)C(=O)OC | CI | 0 |
C=C[Si](C)(C)COC(=O)C(C#N)=CC=Cc1ccccc1 | CI | 0 |
CC(=NNC(N)=O)c1ccc(Cl)cc1 | CI | 0 |
COc1ccc(C(C)=NNC(N)=O)cc1 | CI | 0 |
NC(=O)NN=Cc1ccc(Cl)cc1 | CI | 0 |
COc1ccc(C=NNC(N)=O)cc1 | CI | 0 |
CCC(C)C(NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(N)CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)O | CI | 0 |
CC(C)CC(N)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)O)C(C)O | CI | 0 |
CC(C)CC(N)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(C)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC(C(=O)O)C(C)O | CI | 0 |
CC(N)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC(C(=O)O)C(C)O | CI | 0 |
NC(CO)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CO)C(=O)NC(CO)C(=O)O | CI | 0 |
CCOC(=O)C(=O)Nc1ccc(C)cc1C | CI | 0 |
CCOC(=O)C(=O)Nc1cccc(Cl)c1C | CI | 0 |
CCOC(=N)CC(=O)Nc1ccccc1.Cl | CI | 0 |
CCC(OCc1ccccc1)C(C)=CCC(C)C=C(Br)Br | CI | 0 |
ClP(Cl)CCP(CCP(Cl)Cl)c1ccccc1 | CI | 0 |
COC(=O)CCC(=O)Nc1cccc(C(F)(F)F)c1 | CI | 0 |
N#CCCC(C#N)(CCC#N)c1ccccc1 | CI | 0 |
O=C(O)CCC(CCC(=O)O)(C(=O)O)c1ccccc1 | CI | 0 |
CCOP(=O)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OCC | CI | 0 |
CC(C)OP(=O)(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)OC(C)C | CI | 0 |
CCc1cccc(C)c1NC(=O)CC(=O)NNC(N)=S | CI | 0 |
CC(C)=CC(=O)CC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1 | CI | 0 |
CCOc1ccc(NC(=O)CCC(=O)NN)cc1 | CI | 0 |
COC(=O)C(=NNC(N)=S)C(C#N)c1ccccc1 | CI | 0 |
COC(=O)C(=NNC(N)=O)C(C#N)c1ccccc1 | CI | 0 |
CC(=O)C(C)=NNC(=O)c1ccccc1O | CI | 0 |
COC(=O)Cc1cc(OC)c(OC)cc1Br | CI | 0 |
CCOC(=O)C(=O)Nc1ccccc1C(F)(F)F | CI | 0 |
CCOC(=O)C(=O)Nc1c(C)cccc1C | CI | 0 |
CCOC(=O)C(=O)Nc1c(CC)cccc1C(C)C | CI | 0 |
CCOC(=O)C(=O)Nc1ccccc1C | CI | 0 |
CC(=O)CC(=O)Nc1ccccc1C(F)(F)F | CI | 0 |
COC(=O)C(=O)C(CC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)OC | CI | 0 |
O=C(O)CCC(NC(=O)c1ccccc1)C(=O)O | CI | 0 |
CCOC(=O)C(=O)Nc1ccc(C)c(C)c1 | CI | 0 |
CCOC(=O)C(=O)Nc1c(CC)cccc1C(C)CC | CI | 0 |
CCOC(=O)C(=O)Nc1cccc(C)c1C | CI | 0 |
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