smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COC(=O)c1c(C)cc(C)cc1OC | CI | 0 |
CC(=Cc1ccccc1)C=C(C#N)C(N)=O | CI | 0 |
CCCCCCCCCCCCCCCCNC(=O)C(O)=CC(=O)c1ccc(C)cc1 | CI | 0 |
C=CCCC(=O)C(=[N+]=[N-])C(=O)CCC(=O)c1ccccc1 | CI | 0 |
C#CC(O)CS(=O)(=O)c1ccccc1 | CI | 0 |
C[Si](C)(C)C#CC(O)CS(=O)c1ccccc1 | CI | 0 |
C=CCSCCCC#Cc1ccccc1C(=O)OC | CI | 0 |
CON=C(C)CCC#Cc1ccccc1C(=O)OC | CI | 0 |
CN(CC#N)C(=O)Cc1ccc([N+](=O)[O-])cc1 | CI | 0 |
COC(=O)c1ccccc1C#CCCCOS(C)(=O)=O | CI | 0 |
COc1cc(NN=CC#N)cc(OC)c1OC | CI | 0 |
CCN(CC)CCNc1ccc(Cl)cc1N | CI | 0 |
Cc1cc(CO)c(O)c(CN(CCO)CCO)c1 | CI | 0 |
Cc1cc(CO)c(O)c(CN(CC(=O)O)CC(=O)O)c1 | CI | 0 |
O=CC(O)C(O)C(O)C(O)COP(=O)(O)Cc1ccccc1 | CI | 0 |
N.O=CC(O)C(O)C(O)C(O)COP(=O)(O)Cc1ccccc1 | CI | 0 |
CC(C)(C=NO)[N+](=O)[CH-]c1ccccc1 | CI | 0 |
N#CC(C#N)=Cc1ccccc1O | CI | 0 |
N#CC(C#N)=Cc1ccccc1C(=O)O | CI | 0 |
CCCCCCCCCCCC(=O)NCc1ccc(OC(=O)CCCCCCCCCCC)c(OC)c1 | CI | 0 |
COC(=O)c1ccccc1NC(=S)NN(C)C | CI | 0 |
C=CCc1cc(C=C(C#N)C#N)cc(OC)c1O | CI | 0 |
CN(C)NC(=S)Nc1ccccc1Br | CI | 0 |
CC(CC(O)(C(F)(F)Cl)C(F)(F)Cl)=NNc1ccccc1 | CI | 0 |
COc1cc(CNC(=O)CCCCCCCCCCSC#N)ccc1O | CI | 0 |
CNC(=O)N(C)C(=O)c1ccccc1C(=O)N(C)C(=O)NC | CI | 0 |
NC(CSS(=O)(=O)c1ccccc1)C(=O)O | CI | 0 |
CCCCCCCCCc1c(O)c(O)c(CCCCCCCCC)c(CCCCCCCCC)c1CCCCCCCCC | CI | 0 |
CCCCCCCCCc1cc(O)c(O)cc1CCCCCCCCC | CI | 0 |
CCCC(CC)c1c(O)c(O)c(C(CC)CCC)c(C(CC)CCC)c1C(CC)CCC | CI | 0 |
CCCC(CC)c1cc(O)c(O)cc1C(CC)CCC | CI | 0 |
CC(C(O)c1ccccc1)C(O)(C(F)(F)F)C(F)(F)F | CI | 0 |
Cc1ccc(C(=O)CC(O)(C(F)(F)F)C(F)(F)F)cc1[N+](=O)[O-] | CI | 0 |
O=CNNC(=O)Nc1ccc(Cl)cc1 | CI | 0 |
C=CCCCCCCCCC(=O)ON(Cc1ccc(O)c(OC)c1)C(=O)C(F)(F)F | CI | 0 |
COc1cc(CNC(=S)CCCCCCCCCCC(C)C)ccc1O | CI | 0 |
COc1ccccc1CC(=O)C(O)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCOC(=O)C(CC#Cc1ccc(C#CCC(NC(C)=O)C(=O)OCC)cc1)NC(C)=O | CI | 0 |
COc1ccc(C(O)CC(O)(C(F)(F)F)C(F)(F)F)cc1 | CI | 0 |
CC[Pb](CC)(CC)OC(=O)COc1ccc(Cl)cc1Cl | CI | 0 |
O=C(CC(O)(C(F)(F)F)C(F)(F)F)C(c1ccccc1)C(O)(C(F)(F)F)C(F)(F)F | CI | 0 |
ON=C(CC(O)(C(F)(F)F)C(F)(F)F)c1cccc(Cl)c1 | CI | 0 |
CS(=O)(=O)C(=Cc1ccccc1Cl)S(C)(=O)=O | CI | 0 |
CCCCCC(C=NNc1ccccc1)C(O)(C(F)(F)F)C(F)(F)F | CI | 0 |
CN(C)N=C(CC(O)(C(F)(F)F)C(F)(F)F)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
COc1cccc(C(CC(O)(C(F)(F)F)C(F)(F)F)=NN(C)C)c1 | CI | 0 |
C=C(Br)CNC(=O)Nc1ccc(Cl)c(Cl)c1 | CI | 0 |
OC(CC(O)(C(F)(F)F)C(F)(F)F)c1ccc(C(O)CC(O)(C(F)(F)F)C(F)(F)F)cc1 | CI | 0 |
CC(=O)CNC(C)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | CI | 0 |
CC(=O)N(C(=O)CC(=O)NN)c1ccc(Cl)cc1 | CI | 0 |
O=[N+]([O-])C(Cl)=C(Nc1ccccc1)C(Cl)=C(Cl)Cl | CI | 0 |
CCN(CC)C(SCc1ccccc1)=C(C(Cl)=C(Cl)Cl)[N+](=O)[O-] | CI | 0 |
O=[N+]([O-])C(=C(Cl)SCc1ccccc1)C(Cl)=C(Cl)Cl | CI | 0 |
O=[N+]([O-])C(=C(Cl)Sc1ccccc1)C(Cl)=C(Cl)Cl | CI | 0 |
O=[N+]([O-])C(Cl)=C(Sc1ccccc1)C(Cl)=C(Cl)Cl | CI | 0 |
CCN(CC)CCNC(=O)c1ccc(I)cc1.Cl | CI | 0 |
Br.CCN(CC)CCN(C)CCc1ccc(Br)cc1 | CI | 0 |
CCNCCNC(=O)c1ccc(I)cc1.Cl | CI | 0 |
CCNCCNC(=O)c1ccc(Br)cc1.Cl | CI | 0 |
CCN(CC)CC(C)(C)C(=O)C=Cc1ccc(Cl)cc1.Cl | CI | 0 |
CC(C)C(C=Cc1ccccc1)=NNC(=S)NN | CI | 0 |
CC(C)C(C=Cc1ccc(Cl)cc1)=NNC(=S)NN | CI | 0 |
CCC[CH-][Ge]([CH-]CCC)([CH-]CCC)[OH+]C(=O)CNC(=O)c1ccccc1 | CI | 0 |
C[CH-][Ge]([CH-]C)([CH-]C)[OH+]C(=O)C(OC(=O)C(F)(F)F)c1ccccc1 | CI | 0 |
CC(=O)N(C)c1ccc(N=CN(C)C)cc1 | CI | 0 |
COc1ccc(N=CN(C)C)c(C)c1 | CI | 0 |
CN(C)C=NCC(O)c1ccccc1 | CI | 0 |
Cc1ccccc1N=CN(C)C | CI | 0 |
CCOP(=O)(c1ccccc1)C(C[Sn](C)(C)Cl)P(=O)(OC(C)C)OC(C)C | CI | 0 |
O=C(O)CCCCCCCCCOc1ccccc1 | CI | 0 |
O=C(O)CCCCCCCCCCOc1ccc(I)cc1 | CI | 0 |
O=C(O)CCCCCCCCCCCc1ccccc1 | CI | 0 |
O=C(O)CCCCCCCCCCCOc1ccccc1 | CI | 0 |
COC(OC)(c1ccccc1)C(Br)Br | CI | 0 |
COC(OC)(c1ccccc1)C(I)I | CI | 0 |
N#CC(=Cc1ccc(O)c(O)c1)C(N)=O | CI | 0 |
CC(NS(C)(=O)=O)c1ccccc1 | CI | 0 |
O=C(O)c1cccc(P(=O)(O)O)c1 | CI | 0 |
CCOC(=O)CC(c1ccccc1)C(C)(C(=O)OCC)C(=O)OCC | CI | 0 |
CC(C)=C=CP(=O)(O)c1ccccc1 | CI | 0 |
CC(C)(O)C=CP(C)(=O)c1ccccc1 | CI | 0 |
N#CCC(O)COc1ccccc1 | CI | 0 |
CC(=O)C(=C(I)I)c1ccccc1 | CI | 0 |
O=C(O)C(=O)Cc1ccc(O)cc1 | CI | 0 |
CC(=O)OCc1cccc(O)c1C(=O)CCC=C(C)C | CI | 0 |
CCOC(=O)C(CC(C)=Cc1ccccc1)C(=O)OCC | CI | 0 |
COC(=O)C(CO)NC(=O)CCC(C)=Cc1ccccc1 | CI | 0 |
Cl.Nc1cc(N)c(N)cc1N | CI | 0 |
O=C(O)CCCCCCCCCc1ccccc1 | CI | 0 |
CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(C=CC(=O)OC(C)(C)C)CO | CI | 0 |
CC(=NNC(=S)N(C)C)c1ccccc1O | CI | 0 |
CC(C)C(NC(=O)OC(C)(C)C)C(=O)NCC(=O)OCc1ccccc1 | CI | 0 |
CC(C)C(NC(=O)CNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1 | CI | 0 |
CC(C)C(NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCC(=O)OCc1ccccc1 | CI | 0 |
CCOC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O | CI | 0 |
COC(=O)C(Cc1ccccc1)C(=O)C(CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C | CI | 0 |
CC(C)(C)OC(=O)CC(NC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C | CI | 0 |
CC(C)(C)OC(=O)NCCNC(=O)OCc1ccccc1 | CI | 0 |
CC(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(=O)NCC(=O)O | CI | 0 |
CCOC(=O)CNC(=O)C(C)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C | CI | 0 |
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