smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC(C)(C)C1=C(Br)C(F)(C(C)(C)C)OP1(=O)c1ccccc1 | CI | 0 |
CC(C)(C)C1=C(Br)C(Br)(C(C)(C)C)OP1(=O)c1ccccc1 | CI | 0 |
CC1(C)OP(=O)(c2ccccc2)C=C1Br | CI | 0 |
CC(C)(C)C1=C(Br)C(O)(C(C)(C)C)OP1(=O)c1ccccc1 | CI | 0 |
O=C1c2ccccc2C2C1C(c1ccccc1)C1(Cc3ccccc3C1=O)C2c1ccccc1 | CI | 0 |
COc1ccc2c(c1)C(=O)C1(C2)C(c2ccccc2)C2C(=O)c3cc(OC)ccc3C2C1c1ccccc1 | CI | 0 |
Cc1ccc2c(c1)CC1(C2=O)C(c2ccccc2)C2C(=O)c3ccc(C)cc3C2C1c1ccccc1 | CI | 0 |
COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2)C2C(=O)c3cc(OC)c(OC)cc3C2C1c1ccccc1 | CI | 0 |
COc1cc(C2C3C(=O)c4ccccc4C3C(c3cc(OC)c(OC)c(OC)c3)C23Cc2ccccc2C3=O)cc(OC)c1OC | CI | 0 |
O=C(O)c1cccc(S(=O)(=O)NN2C(=O)CSC2c2ccccc2)c1 | CI | 0 |
Nc1ccc(C2SCC(=O)N2NS(=O)(=O)c2cccc(C(=O)O)c2)cc1 | CM | 1 |
O=C(O)c1cccc(S(=O)(=O)NN2C(=O)CSC2c2ccccc2Cl)c1 | CM | 1 |
O=C(O)c1cccc(S(=O)(=O)NN2C(=O)CSC2c2ccc(Cl)cc2Cl)c1 | CI | 0 |
CN(C)c1ccc(C2SCC(=O)N2NS(=O)(=O)c2cccc(C(=O)O)c2)cc1 | CI | 0 |
CC(=O)OCC1OC(n2c(C)cc(-c3ccco3)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CM | 1 |
CCc1cc(-c2ccco2)c(C#N)c(=S)n1C1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
Cc1cc(-c2ccco2)c(C#N)c(=S)n1C1OC(CO)C(O)C(O)C1O | CI | 0 |
CC(=O)c1c(-c2ccco2)c(C#N)c(=S)n(C2OC(CO)C(O)C(O)C2O)c1C | CI | 0 |
CC(=O)OCC1OC(n2c(C)c(C(C)=O)c(-c3ccco3)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
COc1ccc(C2c3cc4c(cc3OC(N3CCCCC3)C2C)OCO4)cc1 | CI | 0 |
COc1cc(C2c3cc4c(cc3OC(N3CCCCC3)C2C)OCO4)cc(OC)c1OC | CI | 0 |
COc1cccc(C2c3cc4c(cc3OC(N3CCCCC3)C2C)OCO4)c1OC | CI | 0 |
COc1cccc(C2c3cc4c(cc3OC(N3CCCCC3)C2C)OCO4)c1O | CI | 0 |
COc1cc(C2c3cc4c(cc3OC(N3CCCCC3)C2C)OCO4)cc(OC)c1O | CI | 0 |
CN1CC(=Cc2ccccc2)C2=C(C1)C(c1ccccc1)NC(=S)N2.Cl | CI | 0 |
CN1CC(=Cc2ccc(Cl)cc2)C2=C(C1)C(c1ccc(Cl)cc1)NC(=S)N2.Cl | CI | 0 |
Cc1ccc(C=C2CN(C)CC3=C2NC(=S)NC3c2ccc(C)cc2)cc1.Cl | CI | 0 |
CN1CC(=Cc2ccccc2Cl)C2=C(C1)C(c1ccccc1Cl)NC(=S)N2.Cl | CI | 0 |
COc1cc(C=C2CN(C)CC3=C2NC(=S)NC3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC.Cl | CI | 0 |
CCOC(=O)C(CCN1CCC2(CC1)C(=O)N(C)CN2c1ccccc1)C(=O)OCC | CI | 0 |
CN1CN(c2ccccc2)C2(CCN(CCCCCCF)CC2)C1=O.Cl | CI | 0 |
CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)NCN2c1ccccc1 | CI | 0 |
CN1CN(c2ccccc2)C2(CCN(C(=O)OC(C)(C)C)CC2)C1=O | CI | 0 |
CN1CN(c2ccccc2)C2(CCNCC2)C1=O | CI | 0 |
CCC=CC(O)(C(=O)OC1CCN(C)CC1)C1CCCC1 | CI | 0 |
C=C(C)C#CC(O)(C(=O)OC1CCN(C)CC1)C1CCCC1 | CI | 0 |
C=CCN1CCC(OC(=O)C(O)(C=CCC)C2CCCC2)CC1 | CI | 0 |
C=CCN1CCC(OC(=O)C(O)(C#CC)C2CCCC2)CC1 | CI | 0 |
CC#CC(O)(C(=O)OC1CC(C)N(C)C(C)(C)C1)C1CCCC1 | CI | 0 |
CC=CC(O)(C(=O)OC1CN2CCC1CC2)C1CCCCC1 | CI | 0 |
C=C(C)C#CC(O)(C(=O)OC1CN2CCC1CC2)C1CCCCC1 | CI | 0 |
CCCC#CC(O)(C(=O)OC1CN2CCC1CC2)C1CCCCC1 | CI | 0 |
CC(C)C#CC(O)(C(=O)OC1C2CCN(CC2)C1C)C1CCCCC1 | CI | 0 |
C=C(C)C#CC(O)(C(=O)OC1C2CCN(CC2)C1C)C1CCCCC1 | CI | 0 |
COc1cc(C2C3=C(COC3=O)OC(C)(C)Oc3cc4c(cc32)OCO4)cc(OC)c1OC | CI | 0 |
COc1cc(C2C3=C(COC3=O)OC(C)(C)Oc3cc4c(cc32)OCO4)cc(OC)c1O | CI | 0 |
COc1ccc(C2C3=C(COC3=O)OC(C)(C)Oc3cc4c(cc32)OCO4)cc1OC | CI | 0 |
COc1ccc(C2C3=C(COC3=O)OC(C)(C)Oc3cc4c(cc32)OCO4)cc1 | CI | 0 |
COc1ccccc1C1C2=C(COC2=O)OC(C)(C)Oc2cc3c(cc21)OCO3 | CI | 0 |
Cc1cn(C2CC(C)N(CCO)O2)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2CC(CO)N(CCO)O2)c(=O)[nH]c1=O | CI | 0 |
CC(C)=CC1CC(n2cc(C)c(=O)[nH]c2=O)ON1CCO[Si](C)(C)C(C)(C)C | CI | 0 |
CC(C)=CC1CC(n2cc(C)c(=O)[nH]c2=O)ON1CCO | CI | 0 |
Cc1cn(C2CC(C)(CO)N(C)O2)c(=O)[nH]c1=O | CI | 0 |
COC(=O)C1=Nc2c(C)nn(-c3ccccc3)c2N=C(c2ccccc2)C1 | CI | 0 |
COC(=O)C1=Nc2c(C)nn(-c3ccccc3)c2N=C(c2ccc(C)cc2)C1 | CI | 0 |
COC(=O)C1=Nc2c(C)nn(-c3ccccc3)c2N=C(c2ccc([N+](=O)[O-])cc2)C1 | CI | 0 |
Cc1nn(-c2ccccc2)c2c1N=C(C(=O)O)CC(c1ccccc1)=N2 | CI | 0 |
Cc1ccc(C2=Nc3c(c(C)nn3-c3ccccc3)N=C(C(=O)O)C2)cc1 | CI | 0 |
C#CCn1c(=O)c2ccccc2n(CC#C)c1=O | CI | 0 |
C#CCn1c(=O)c2cc(OC)c(OC)cc2n(CC#C)c1=O | CI | 0 |
CCCCOCn1c(=O)[nH]c(=O)c2ccccc21 | CI | 0 |
CCCCOCn1c(=O)[nH]c(=O)c2cc(Br)ccc21 | CI | 0 |
O=c1[nH]c(=O)n(COCCO)c2ccc(Br)cc12 | CI | 0 |
Cc1nc(SCC(=O)Nc2ccccc2)c2sc(=S)n(-c3ccccc3)c2n1 | CM | 1 |
CC(=O)c1ccc(NC(=O)CSc2nc(C)nc3c2sc(=S)n3-c2ccccc2)cc1 | CI | 0 |
COc1ccc(NC(=O)CSc2nc(C)nc3c2sc(=S)n3-c2ccccc2)cc1 | CI | 0 |
Cc1ccc(NC(=O)CSc2nc(C)nc3c2sc(=S)n3-c2ccccc2)cc1 | CI | 0 |
Cc1nc(SCC(=O)Nc2ccc(Cl)cc2)c2sc(=S)n(-c3ccccc3)c2n1 | CI | 0 |
Cn1c(=O)c2nc(Nc3ccccc3)[nH]c2n(C)c1=O | CI | 0 |
COc1ccccc1Nc1nc2c(=O)n(C)c(=O)n(C)c2[nH]1 | CI | 0 |
COc1cccc(Nc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)c1 | CI | 0 |
COc1ccc(Nc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1 | CI | 0 |
Cn1c(=O)c2nc(Nc3cccc(Cl)c3)[nH]c2n(C)c1=O | CI | 0 |
Cc1cc(S(=O)(=O)Nc2n[nH]c(=N)[nH]2)c(Cl)cc1Cl.[NaH] | CI | 0 |
Cc1cc(S(=O)(=O)Nc2n[nH]c(=N)[nH]2)c(S)cc1Cl | CI | 0 |
Cc1cc(S(=O)(=O)Nc2n[nH]c(=N)[nH]2)c(SCC(=O)O)cc1Cl | CI | 0 |
CCCCC(Sc1cc(Cl)c(C)cc1S(=O)(=O)Nc1n[nH]c(=N)[nH]1)C(=O)OC | CI | 0 |
COC(=O)CSc1cc(Cl)c(C)cc1S(=O)(=O)Nc1n[nH]c(=N)[nH]1 | CI | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CN1C(=O)C(=Cc2cccc(O)c2)SC1=S | CI | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CN1C(=O)C(=Cc2cccc(OC)c2O)SC1=S | CI | 0 |
CC(=O)Nc1ccc(C=C2SC(=S)N(C=C3C(=O)N(c4ccccc4)N=C3C)C2=O)cc1 | CI | 0 |
COc1ccc(C=C2SC(=S)N(C=C3C(=O)N(c4ccccc4)N=C3C)C2=O)cc1OC | CI | 0 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=CN1C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)SC1=S | CI | 0 |
CC(C)=Nn1cnc2c1=NC(C)(C)NC=2C(N)=O | CI | 0 |
CC1(C)N=c2c(ncn2CCO)=C(C(N)=O)N1 | CI | 0 |
CC1(C)N=c2c(ncn2CCCO)=C(C(N)=O)N1 | CI | 0 |
CC1(C)N=c2c(ncn2N)=C(C(N)=O)N1 | CI | 0 |
CCC1(C)N=c2c(ncn2N=C(C)C)=C(C(N)=O)N1 | CI | 0 |
N#Cc1ccc(-c2nc(C#N)c(N)o2)cc1 | CM | 1 |
N#Cc1nc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)oc1N | CI | 0 |
N#Cc1nc(-c2ccccc2C(=O)O)oc1N | CI | 0 |
COC(=O)c1ccc(-c2nc(C#N)c(N)o2)cc1 | CI | 0 |
N#Cc1nc(-c2ccccc2O)oc1N | CI | 0 |
CCN1CCN=C2c3cc(OC)ccc3Nc3c([N+](=O)[O-])ccc1c32 | CI | 0 |
COc1ccc2c(c1)C1=NCCN(CCO)c3ccc([N+](=O)[O-])c(c31)N2 | CI | 0 |
CCN(CC)CCN1CCN=C2c3cc(OC)ccc3Nc3c([N+](=O)[O-])ccc1c32 | CI | 0 |
COc1ccc2c(c1)C1=NCCN(CCN(C)C)c3ccc([N+](=O)[O-])c(c31)N2 | CI | 0 |
COc1ccc2c(c1)C1=NCCN(C)c3ccc([N+](=O)[O-])c(c31)N2 | CI | 0 |
CC(=O)C(=CN1CCNC1=S)C(=O)Nc1ccccc1C | CI | 0 |
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