smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COCc1c(CO)cnc(C)c1OC1OC(CO)C(O)C(O)C1O | 0 |
COc1ccc(C#CCC(OC2OC(CO)C(O)C(O)C2O)C(O)c2ccc(OC)c(OC)c2)cc1OC | 0 |
CC(O)(c1ccc(OCCC[N+](C)(C)C)cc1)C(C)(O)c1ccc(OCCC[N+](C)(C)C)cc1.[Br-] | 0 |
C=CC(C)(C)C12CC3C(=O)NC(CC(C)C)C(=O)N3C1N(C(C)=O)c1ccccc12 | 0 |
O=[N+]([O-])c1ccc(-c2ccc(-c3csc(Nc4ccccc4)n3)o2)cc1 | 0 |
Cc1ccc(Nc2nc(-c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)cs2)cc1 | 0 |
O=[N+]([O-])c1ccc(-c2ccc(-c3csc(Nc4ccccn4)n3)o2)cc1 | 0 |
Cc1ccc(C2(O)CC(c3ccc([N+](=O)[O-])o3)=NN2C(=O)COc2ccccc2Cl)cc1 | 0 |
Cc1ccc(C2(O)CC(c3ccc([N+](=O)[O-])o3)=NN2C(=O)COc2ccc(Cl)cc2)cc1 | 0 |
O=C(COc1ccc(Cl)cc1)N1N=C(c2ccc([N+](=O)[O-])o2)CC1(O)c1ccccc1 | 0 |
O=C(COc1ccc(Br)cc1Br)N1N=C(c2ccc([N+](=O)[O-])o2)CC1(O)c1ccccc1 | 0 |
O=C(COc1ccccc1Cl)N1N=C(c2ccccc2)CC1(O)c1ccccc1 | 0 |
Cc1ccc(OCC(=O)N2N=C(c3ccccc3)CC2(O)c2ccccc2)cc1 | 0 |
O=C(COc1ccc(Cl)cc1)N1N=C(c2ccc(Cl)cc2)CC1(O)c1ccccc1 | 0 |
O=C(COc1ccccc1Cl)N1N=C(c2ccc(Cl)cc2)CC1(O)c1ccccc1 | 0 |
COc1ccc(C2=NN(C(=O)COc3ccc(Cl)cc3)C(O)(c3ccc(Cl)cc3)C2)cc1 | 0 |
Clc1ccc(OCc2nnc3n2N=C(c2ccccc2)CS3)cc1 | 0 |
Cc1nnc2n1N=C(c1ccc(-c3ccc([N+](=O)[O-])cc3)o1)CS2 | 0 |
O=[N+]([O-])c1ccc(-c2ccc(C3=Nn4c(nnc4-c4ccc(Cl)cc4)SC3)o2)cc1 | 0 |
O=[N+]([O-])c1ccc(-c2ccc(C3=Nn4c(CNc5ccccc5Cl)nnc4SC3)o2)cc1 | 0 |
CCc1n[nH]c(=S)n1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 | 0 |
O=[N+]([O-])c1ccc(-c2ccc(C=Nn3c(-c4ccc(Cl)cc4)n[nH]c3=S)o2)cc1 | 0 |
S=c1[nH]nc(-c2ccccc2)n1N=Cc1ccc(-c2ccc(Cl)cc2)o1 | 0 |
Oc1ccccc1-c1n[nH]c(=S)n1N=Cc1ccc(-c2ccc(Br)cc2)o1 | 0 |
CC1CCCCc2nc3c(c(=O)n21)CCCC3 | 0 |
N#CC(=Cc1cc(O)c(O)c(O)c1)C(N)=O | 0 |
CCOC(=O)C(=Cc1ccc(C#N)cc1)[Se]c1ccccc1 | 0 |
CCOC(=O)C(=Cc1ccc(OC)cc1)[Se]c1ccccc1 | 0 |
CCOC(=O)C(=Cc1ccccc1)[Se]c1ccccc1 | 0 |
CCOC(=O)C(=Cc1ccc(C)cc1)[Se]c1ccccc1 | 0 |
CCOC(=O)C(=Cc1ccc(F)cc1)[Se]c1ccccc1 | 0 |
CCOC(=O)C(=Cc1ccc(Cl)cc1)[Se]c1ccccc1 | 0 |
CCOC(=O)C(=Cc1ccc(C(=O)OC)cc1)[Se]c1ccccc1 | 0 |
CCOC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)[Se]c1ccccc1 | 0 |
CCOC(=O)C(=Cc1ccc(N(C)C)cc1)[Se]c1ccccc1 | 0 |
CCOC(=O)C(=Cc1cccc(F)c1)[Se]c1ccccc1 | 0 |
CCOC(=O)C(=Cc1cccc(Cl)c1)[Se]c1ccccc1 | 0 |
CCOC(=O)C(=Cc1cccc(C#N)c1)[Se]c1ccccc1 | 0 |
CCOC(=O)C(=Cc1ccc(C(F)(F)F)cc1)[Se]c1ccccc1 | 0 |
CCOC(=O)C(=Cc1cccc(C(F)(F)F)c1)[Se]c1ccccc1 | 0 |
CCOC(=O)C(=Cc1cccc([N+](=O)[O-])c1)[Se]c1ccccc1 | 0 |
CCOC(=O)C(=Cc1cccc(OC)c1)[Se]c1ccccc1 | 0 |
CCOC(=O)C(=Cc1ccc(Br)cc1)[Se]c1ccccc1 | 0 |
CC1OC(n2cc(C(F)(F)F)c(=O)[nH]c2=O)C=CC1=O | 0 |
CC1OC(n2ncc(=O)[nH]c2=O)C=CC1=O | 0 |
COc1ccc(C2(O)CCCCC2)cc1 | 0 |
COc1ccc(C2=CC(=O)CCC2)cc1 | 0 |
CN(C)c1cc2ccccc2oc1=O | 0 |
COc1cc2ccccc2oc1=O | 0 |
O=c1oc2ccccc2cc1F | 0 |
COC(=O)NC(=O)c1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O | 0 |
O=C(NC(=O)c1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O)OCc1ccccc1 | 0 |
CN(C)c1ccc(C=C(C#N)C(=O)O)cc1 | 0 |
COc1cccc(C=C(C#N)C(=O)O)c1 | 0 |
COc1ccccc1C=C(C#N)C(=O)O | 0 |
N#CC(=Cc1ccc(F)cc1)C(=O)O | 0 |
N#CC(=Cc1ccccc1F)C(=O)O | 0 |
N#CC(=Cc1ccc(C#N)cc1)C(=O)O | 0 |
N#CC(=Cc1cccc(C#N)c1)C(=O)O | 0 |
N#CC(=Cc1ccccc1[N+](=O)[O-])C(=O)O | 0 |
CN(C)c1ccc(C=CC(=O)O)cc1 | 0 |
COc1ccccc1C=CC(=O)O | 0 |
O=C(O)C=Cc1ccc([N+](=O)[O-])cc1 | 0 |
COc1ccc(C(C)=C(C#N)C#N)cc1 | 0 |
CC(=C(C#N)C#N)c1ccc(F)cc1 | 0 |
O=C(O)C=Cc1ccccc1[N+](=O)[O-] | 0 |
O=C1C2=C(CC3C(C2)C3(Br)Br)C(=O)C2=C1CC1C(C2)C1(Br)Br | 0 |
COc1cc(Cc2c(OC)c(OC)cc(C)c2C(=O)O)cc(OC)c1 | 0 |
CCOC(=O)C1=C(c2ccccc2)NC(c2ccccc2)=C(C(=O)OCC)c2c1c(=O)cc[nH]c2=O | 0 |
O=C(O)CCCc1cc2c(s1)-c1cccc3cccc-2c13 | 0 |
COc1cc2c(c(C)c1O)C1Cc3ccccc3C1O2 | 0 |
C=CCCC(C)N(C(=O)OC(C)(C)C)S(=O)(=O)c1ccc(C)cc1 | 0 |
CC(=O)NC(ON1C(=O)COc2ccccc21)C(Cl)(Cl)Cl | 0 |
CN(C)c1ccc(C=C(C(=O)O)C(=O)O)cc1 | 0 |
COc1ccc(C=C(C(=O)O)C(=O)O)cc1 | 0 |
Cc1ccc(C=C(C(=O)O)C(=O)O)cc1 | 0 |
O=C(O)C(=Cc1ccc(-c2ccccc2)cc1)C(=O)O | 0 |
O=C(O)C(=Cc1ccc(Br)cc1)C(=O)O | 0 |
O=C(O)C(=Cc1ccc([N+](=O)[O-])cc1)C(=O)O | 0 |
CCOC(=O)C(F)=Cc1ccc(OC)cc1 | 0 |
CCOC(=O)C(F)=Cc1ccc(C)cc1 | 0 |
CCOC(=O)C(F)=Cc1cccc(C)c1 | 0 |
CCOC(=O)C(F)=Cc1ccc(F)cc1 | 0 |
CCOC(=O)C(F)=Cc1cccc(F)c1 | 0 |
CCOC(=O)C(F)=Cc1ccc(C#N)cc1 | 0 |
CCOC(=O)C(F)=Cc1cccc(C#N)c1 | 0 |
CCOC(=O)C(F)=Cc1ccc([N+](=O)[O-])cc1 | 0 |
CCOC(=O)C(F)=Cc1cccc([N+](=O)[O-])c1 | 0 |
CC(=Cc1ccc(N(C)C)cc1)C(=O)O | 0 |
CC(=Cc1ccc(F)cc1)C(=O)O | 0 |
CC(=Cc1ccc([N+](=O)[O-])cc1)C(=O)O | 0 |
CC(C=O)=Cc1ccc(N(C)C)cc1 | 0 |
COc1ccc(C=C(C)C=O)cc1 | 0 |
CC(C=O)=Cc1ccc(F)cc1 | 0 |
CC(C=O)=Cc1cccc(F)c1 | 0 |
CC(C=O)=Cc1ccc([N+](=O)[O-])cc1 | 0 |
CC(C=C(C#N)C#N)=Cc1ccc(N(C)C)cc1 | 0 |
COc1ccc(C=C(C)C=C(C#N)C#N)cc1 | 0 |
CC(C=C(C#N)C#N)=Cc1ccc(C)cc1 | 0 |
CC(C=C(C#N)C#N)=Cc1ccccc1 | 0 |
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