smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC(=O)OCC1OC(n2c(C)c(C)cc(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
Cc1cc(C#N)c(=S)n(C2OC(CO)C(O)C(O)C2O)c1C | CI | 0 |
Cc1c(C#N)c(N)n(C2OC(CO)C(O)C(O)C2O)c(=S)c1C#N | CI | 0 |
CC(=O)OCC1OC(n2c(N)c(C#N)c(C)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CM | 1 |
CC(=O)OC1COC(n2c(N)c(C#N)c(C)c(C#N)c2=S)C(OC(C)=O)C1OC(C)=O | CI | 0 |
Cc1c(C#N)c(N)n(C2OCC(O)C(O)C2O)c(=S)c1C#N | CI | 0 |
COc1ccc2[nH]c3c([N+](=O)[O-])ccc(NCCN(C)C)c3c(=NCCN(C)C)c2c1 | CI | 0 |
CCN(CC)CCN=c1c2cc(OC)ccc2[nH]c2c([N+](=O)[O-])ccc(NCCN(CC)CC)c12 | CI | 0 |
COc1ccc2[nH]c3c([N+](=O)[O-])ccc(NCCCN(C)C)c3c(=NCCCN(C)C)c2c1 | CI | 0 |
CCN(CC)CCCN=c1c2cc(OC)ccc2[nH]c2c([N+](=O)[O-])ccc(NCCCN(CC)CC)c12 | CI | 0 |
COc1ccc2[nH]c3c([N+](=O)[O-])ccc(NCCN(C)C)c3c(=N)c2c1 | CI | 0 |
CCN(CC)CCNc1ccc([N+](=O)[O-])c2[nH]c3ccc(OC)cc3c(=N)c12 | CI | 0 |
COc1ccc2[nH]c3c([N+](=O)[O-])ccc(NCCCN(C)C)c3c(=N)c2c1 | CI | 0 |
CCN(CC)CCCNc1ccc([N+](=O)[O-])c2[nH]c3ccc(OC)cc3c(=N)c12 | CI | 0 |
CN(C)CCNc1ccc([N+](=O)[O-])c2[nH]c3ccccc3c(=N)c12 | CI | 0 |
CCN(CC)CCNc1ccc([N+](=O)[O-])c2[nH]c3ccccc3c(=N)c12 | CI | 0 |
CN(C)CCCNc1ccc([N+](=O)[O-])c2[nH]c3ccccc3c(=N)c12 | CI | 0 |
CCN(CC)CCCNc1ccc([N+](=O)[O-])c2[nH]c3ccccc3c(=N)c12 | CI | 0 |
Cc1nn(C(=O)Cc2ccccc2)c2c1C(c1ccccc1)SC(=N)N2 | CM | 1 |
Cc1nn(C(=O)Cc2ccccc2)c2c1C(c1ccccc1O)SC(=N)N2 | CM | 1 |
COc1ccc(C2SC(=N)Nc3c2c(C)nn3C(=O)Cc2ccccc2)cc1 | CM | 1 |
Cc1nn(C(=O)Cc2ccccc2)c2c1C(c1ccc(Cl)cc1)SC(=N)N2 | CM | 1 |
Cc1nn(C(=O)Cc2ccccc2)c2c1C(c1ccc([N+](=O)[O-])cc1)SC(=N)N2 | CM | 1 |
Cc1nn(C(=O)Cc2ccccc2)c2c1C(c1ccc(O)cc1)SC(=N)N2 | CM | 1 |
Cc1nn(C(=O)Cc2ccccc2)c2c1C(c1ccccc1[N+](=O)[O-])SC(=N)N2 | CM | 1 |
COc1cccc(C2SC(=N)Nc3c2c(C)nn3C(=O)Cc2ccccc2)c1 | CM | 1 |
COc1cc(C2SC(=N)Nc3c2c(C)nn3C(=O)Cc2ccccc2)cc(OC)c1OC | CM | 1 |
Cc1nn(C(=O)Cc2ccccc2)c2c1C(c1ccc(N(C)C)cc1)SC(=N)N2 | CM | 1 |
Cc1nn(C(=O)Cc2ccccc2)c2c1C(c1ccc(O)cc1O)SC(=N)N2 | CM | 1 |
COc1cc(C2SC(=N)Nc3c2c(C)nn3C(=O)Cc2ccccc2)ccc1O | CM | 1 |
O=C1C(Cl)N(c2ccccc2)C1c1c[nH]c2ccccc12 | CI | 0 |
O=C1C(Cl)N(c2ccccc2Cl)C1c1c[nH]c2ccccc12 | CI | 0 |
O=C1C(Cl)N(c2cccc(Cl)c2)C1c1c[nH]c2ccccc12 | CI | 0 |
O=C1C(Cl)N(c2ccc(Cl)cc2)C1c1c[nH]c2ccccc12 | CI | 0 |
COc1ccccc1N1C(Cl)C(=O)C1c1c[nH]c2ccccc12 | CI | 0 |
COc1cccc(N2C(Cl)C(=O)C2c2c[nH]c3ccccc23)c1 | CI | 0 |
COc1ccc(N2C(Cl)C(=O)C2c2c[nH]c3ccccc23)cc1 | CI | 0 |
O=C1C(Cl)N(c2ccccc2[N+](=O)[O-])C1c1c[nH]c2ccccc12 | CI | 0 |
O=C1C(Cl)N(c2cccc([N+](=O)[O-])c2)C1c1c[nH]c2ccccc12 | CI | 0 |
O=C1C(Cl)N(c2ccc([N+](=O)[O-])cc2)C1c1c[nH]c2ccccc12 | CI | 0 |
O=C1C(Cl)N(c2c(Cl)cccc2Cl)C1c1c[nH]c2ccccc12 | CI | 0 |
O=C1C(Cl)N(c2ccc(Cl)cc2Cl)C1c1c[nH]c2ccccc12 | CI | 0 |
O=C(O)CSc1nnc(COc2ccccc2)n1-c1ccccc1 | CI | 0 |
COc1ccccc1OCc1nnc(SCC(=O)O)n1-c1ccccc1 | CI | 0 |
CCOC(=O)C(C)Sc1nnc(COc2ccccc2OC)n1-c1ccccc1 | CI | 0 |
CCOC(=O)C(C)Sc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1 | CI | 0 |
NNC(=O)CNC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1 | CI | 0 |
COC(=O)CNC(=O)CNC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1 | CI | 0 |
COC(=O)C(NC(=O)CNC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1)C(C)C | CI | 0 |
O=C(O)CSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1 | CI | 0 |
COC(=O)CNC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1 | CI | 0 |
COC(=O)C(NC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1)C(C)C | CI | 0 |
O=C(O)CCSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1 | CI | 0 |
COC(=O)CNC(=O)CCSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1 | CI | 0 |
COc1ccc(C2Oc3ccc(O)cc3C2C)cc1OC | CI | 0 |
COc1ccc(C2Oc3cc(OC)c(O)cc3C2C)cc1 | CI | 0 |
COc1cc2c(cc1O)C(C)C(c1ccccc1OC)O2 | CI | 0 |
COc1cc2c(cc1O)C(C)C(c1ccc(OC)c(OC)c1)O2 | CI | 0 |
COc1cc2c(cc1O)C(C)C(c1ccc(Cl)cc1)O2 | CI | 0 |
COc1ccc(C2Oc3cc(OC)c(O)c(C)c3C2C)cc1 | CI | 0 |
COc1ccc(C2Oc3c(cc(O)c(OC)c3C)C2C)cc1OC | CI | 0 |
COc1ccc(C2Oc3cc(OC)c(OC)cc3C2CCl)cc1OC | CI | 0 |
COCOc1ccc(C2(O)Oc3cc(OCOC)ccc3C2C)c(O)c1 | CI | 0 |
COc1cc(C2Oc3c(OC)cc(C=CC(N)=O)cc3C2C(N)=O)ccc1O | CI | 0 |
COC(=O)C=Cc1cc(OC)c2c(c1)C(C(=O)OC)C(c1ccc(O)c(OC)c1)O2 | CI | 0 |
COc1cc(C2Oc3c(OC)cc(C=CC(=O)O)cc3C2C(=O)O)ccc1O | CM | 1 |
CC[Sn](CC)(OC(=O)c1cc(OC)c(OC)c(OC)c1)O[Sn](CC)(CC)OC(=O)c1cc(OC)c(OC)c(OC)c1 | CI | 0 |
CCCC[Sn](CCCC)(OC(=O)c1ccc(OC)c(OC)c1OC)O[Sn](CCCC)(CCCC)OC(=O)c1ccc(OC)c(OC)c1OC | CI | 0 |
CCCC[Sn](CCCC)(OC(=O)c1cc(OC)c(OC)cc1OC)O[Sn](CCCC)(CCCC)OC(=O)c1cc(OC)c(OC)cc1OC | CI | 0 |
CC[Sn](CC)(OC(=O)c1ccccc1F)O[Sn](CC)(CC)OC(=O)c1ccccc1F | CI | 0 |
CC[Sn](CC)(OC(=O)c1cccc(F)c1)O[Sn](CC)(CC)OC(=O)c1cccc(F)c1 | CI | 0 |
CC[Sn](CC)(OC(=O)c1ccc(F)cc1)O[Sn](CC)(CC)OC(=O)c1ccc(F)cc1 | CI | 0 |
CC[Sn](CC)(OC(=O)c1c(F)cccc1F)O[Sn](CC)(CC)OC(=O)c1c(F)cccc1F | CI | 0 |
CCCC[Sn](CCCC)(OC(=O)c1cccc(F)c1F)O[Sn](CCCC)(CCCC)OC(=O)c1cccc(F)c1F | CI | 0 |
CCCC[Sn](CCCC)(OC(=O)c1cc(F)cc(F)c1)O[Sn](CCCC)(CCCC)OC(=O)c1cc(F)cc(F)c1 | CI | 0 |
CCCC[Sn](CCCC)(OC(=O)c1cc(F)ccc1F)O[Sn](CCCC)(CCCC)OC(=O)c1cc(F)ccc1F | CI | 0 |
CC[Sn](CC)(OC(=O)c1ccccc1OC)O[Sn](CC)(CC)OC(=O)c1ccccc1OC | CI | 0 |
CC[Sn](CC)(OC(=O)c1cccc(OC)c1)O[Sn](CC)(CC)OC(=O)c1cccc(OC)c1 | CI | 0 |
Cc1cccc(N=Cc2ccc(N(CCC#N)S(=O)(=O)c3ccccc3)cc2C)c1 | CI | 0 |
CCOC(=O)c1ccc(N=Cc2ccc(N(CCC#N)S(=O)(=O)c3ccccc3)cc2C)cc1 | CI | 0 |
Cc1cc(N(CCC#N)S(=O)(=O)c2ccccc2)ccc1C=Nc1ccc(C(=O)O)cc1 | CI | 0 |
COc1ccc(N=Cc2ccc(N(CCC#N)S(=O)(=O)c3ccccc3)cc2C)cc1 | CI | 0 |
Cc1cc(N(CCC#N)S(=O)(=O)c2ccccc2)ccc1C=Nc1cccc(C(=O)O)c1 | CI | 0 |
COC(=O)c1ccccc1N=Cc1ccc(N(CCC#N)S(=O)(=O)c2ccccc2)cc1 | CI | 0 |
COc1ccc(N=Cc2ccc(N(CCC#N)S(=O)(=O)c3ccccc3)cc2)cc1 | CI | 0 |
N#CCCN(c1ccc(C=Nc2ccc(C(=O)O)cc2)cc1)S(=O)(=O)c1ccccc1 | CI | 0 |
N#CCCN(c1ccc(C=Nc2ccccc2Cl)cc1)S(=O)(=O)c1ccccc1 | CI | 0 |
Cc1ccccc1N=Cc1ccc(N(CCC#N)S(=O)(=O)c2ccccc2)cc1 | CI | 0 |
N#CCCN(c1ccc(C=Nc2cccc([N+](=O)[O-])c2)cc1)S(=O)(=O)c1ccccc1 | CI | 0 |
N#CCCN(c1ccc(C=Nc2ccccc2)cc1)S(=O)(=O)c1ccccc1 | CI | 0 |
O=C1C2ON(c3ccccc3)C(c3ccccc3)C2C(=O)N1c1ccc(Cc2ccc(N3C(=O)C4ON(c5ccccc5)C(c5ccccc5)C4C3=O)cc2)cc1 | CI | 0 |
Cc1cc(C)c(C2C3C(=O)N(c4ccc(Cc5ccc(N6C(=O)C7ON(c8ccccc8)C(c8c(C)cc(C)cc8C)C7C6=O)cc5)cc4)C(=O)C3ON2c2ccccc2)c(C)c1 | CI | 0 |
COc1ccc(C2C3C(=O)N(c4ccc(Cc5ccc(N6C(=O)C7ON(c8ccccc8)C(c8ccc(OC)cc8)C7C6=O)cc5)cc4)C(=O)C3ON2c2ccccc2)cc1 | CI | 0 |
O=C1C2ON(c3ccccc3)C(c3cccc([N+](=O)[O-])c3)C2C(=O)N1c1ccc(Cc2ccc(N3C(=O)C4ON(c5ccccc5)C(c5cccc([N+](=O)[O-])c5)C4C3=O)cc2)cc1 | CI | 0 |
O=C1C2ON(c3ccccc3)C(c3ccc([N+](=O)[O-])cc3)C2C(=O)N1c1ccc(Cc2ccc(N3C(=O)C4ON(c5ccccc5)C(c5ccc([N+](=O)[O-])cc5)C4C3=O)cc2)cc1 | CI | 0 |
O=C1C2ON(c3ccccc3)C(c3ccc(Cl)cc3Cl)C2C(=O)N1c1ccc(Cc2ccc(N3C(=O)C4ON(c5ccccc5)C(c5ccc(Cl)cc5Cl)C4C3=O)cc2)cc1 | CI | 0 |
Cc1ccc(C2C3C(=O)N(c4ccc(Cc5ccc(N6C(=O)C7ON(c8ccccc8)C(c8ccc(C)cc8)C7C6=O)cc5)cc4)C(=O)C3ON2c2ccccc2)cc1 | CI | 0 |
O=C1C2ON(c3ccccc3)C(c3ccccc3Cl)C2C(=O)N1c1ccc(Cc2ccc(N3C(=O)C4ON(c5ccccc5)C(c5ccccc5Cl)C4C3=O)cc2)cc1 | CI | 0 |
O=C1C2ON(c3ccccc3)C(c3ccc(Cl)cc3)C2C(=O)N1c1ccc(Cc2ccc(N3C(=O)C4ON(c5ccccc5)C(c5ccc(Cl)cc5)C4C3=O)cc2)cc1 | CI | 0 |
CC(=O)Nc1ccc(C2C3C(=O)N(c4ccc(Cc5ccc(N6C(=O)C7ON(c8ccccc8)C(c8ccc(NC(C)=O)cc8)C7C6=O)cc5)cc4)C(=O)C3ON2c2ccccc2)cc1 | CI | 0 |
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