smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CCN(CC)CCn1c(Cc2ccc(OC)c(OC)c2)nc2ccccc21.Cl | CI | 0 |
CCN(CC)CCn1c(Cc2cccc(OC)c2)nc2ccccc21 | CI | 0 |
Oc1ccc(Cc2nc3ccccc3[nH]2)cc1 | CI | 0 |
COc1ccc(Cc2nc3ccccc3[nH]2)cc1OC | CI | 0 |
Cc1cc2c(C)nn(Cc3ccccc3)c2c(C(N)=O)c1C | CI | 0 |
Cc1cc2c(C)nn(Cc3ccc(Cl)cc3Cl)c2c(C#N)c1C | CI | 0 |
Cc1cc2c(C)nn(Cc3ccccc3)c2c(C(=O)O)c1C | CI | 0 |
Cc1cc2c(C)nn(Cc3ccc(Cl)cc3)c2c(C#N)c1C | CI | 0 |
Cc1cc2c(C)nn(Cc3ccccc3Cl)c2c(C#N)c1C | CI | 0 |
COc1nn(Cc2ccccc2F)c2ccc([N+](=O)[O-])cc12 | CI | 0 |
COc1ccccc1Cn1nc(OC)c2cc([N+](=O)[O-])ccc21 | CI | 0 |
CN(C)CC1CCCCC1=NOC(=O)c1ccccc1.Cl | CI | 0 |
CN(C)CC1CCCCC1=NOC(=O)c1ccc(Cl)cc1.Cl | CI | 0 |
CN(C)CC1CCCCC1=NOC(=O)c1ccc(Cl)c(Cl)c1.Cl | CI | 0 |
Cc1ccc(C(=O)ON=C2CCCCC2CN(C)C)cc1.Cl | CI | 0 |
COc1ccc(C(=O)ON=C2CCCCC2CN(C)C)cc1.Cl | CI | 0 |
C[N+](C)(C)CC1CCCCC1=NOC(=O)c1ccccc1.[I-] | CI | 0 |
CN(C)CC1CCCC(CN(C)C)C1=NOC(=O)c1ccccc1.Cl | CI | 0 |
COc1cc(Br)c(CC2=NCCc3cc(OC)c(OC)cc32)cc1OC | CI | 0 |
COc1ccc(CC2=NCCc3cc(OC)c(OC)cc32)cc1Br | CI | 0 |
COc1cc2c(cc1OC)C(Cc1ccccc1CCCl)=NCC2.Cl | CI | 0 |
COc1ccc2c(c1)CCN=C2Cc1ccccc1CCCl.Cl | CI | 0 |
Cl.ClCCc1ccccc1CC1=NCCc2ccccc21 | CI | 0 |
COc1cc(CCCl)c(CC2=NCCc3cc(OC)c(OC)cc32)cc1OC.Cl | CI | 0 |
COc1ccc2c(c1)CCN=C2Cc1cc(OC)c(OC)cc1CCCl.Cl | 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)NC(Cc1c[nH]cn1)C(=O)NC(CC(C)C)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)NC(CC(N)=O)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(N)=O)C(C)O | CI | 0 |
CC(=O)NC(CC(C)C)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)NC(Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(N)=O)C(C)O | CI | 0 |
CC(C)CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(CCCCN)NC(=O)C(N)CC(=O)O)C(C)O)C(=O)O | CI | 0 |
CC(C)CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(C)NC(=O)C(N)CCCCN)C(C)O)C(=O)O | CI | 0 |
CC(C)CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CO)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(C)N)C(C)O)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)NC(Cc1c[nH]cn1)C(=O)O)C(C)O | CI | 0 |
NCCN1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O | CI | 0 |
CC12C(=O)N(CCN)C(=O)C1C1c3ccccc3C2c2ccccc21 | CI | 0 |
CC(=O)OC12c3ccccc3C(c3ccccc31)C1C(=O)N(N=C(C)C)C(=O)C12 | CI | 0 |
CC(=O)OCC(C)(COC(C)=O)N1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O | CI | 0 |
CC(CO)(CO)N1C(=O)C2C3c4ccccc4C(c4ccccc43)C2C1=O | CI | 0 |
O=CC12c3ccccc3C(c3ccccc31)C1C(=O)NC(=O)C12 | CI | 0 |
C=CCCCN1C(=O)C2C3c4ccccc4C(C=O)(c4ccccc43)C2C1=O | CI | 0 |
ON1CCc2c([nH]c3ccccc23)C1c1ccccc1Br | CI | 0 |
ON1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1 | CI | 0 |
COC(=O)C1Cc2c(n(C)c3ccccc23)C(c2ccccc2)N1 | CI | 0 |
COC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccccc2)N1 | CI | 0 |
COC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccccc2O)N1 | CI | 0 |
CC(C)OC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccccc2)N1 | CI | 0 |
CN(C)c1ccc(C2NCCc3c2[nH]c2ccccc32)cc1 | CI | 0 |
O=C1C2C3C=C4c5ccccc5N(c5ccccc5)C4(C2C(=O)N1c1ccccc1)C1C(=O)N(c2ccccc2)C(=O)C31 | CI | 0 |
O=C1C2C3C=C4c5ccccc5N(c5ccccc5)C4(C2C(=O)N1c1ccc(F)cc1)C1C(=O)N(c2ccc(F)cc2)C(=O)C31 | CI | 0 |
O=C1C2C(C(=O)N1c1ccc(Br)cc1)C1([N+](=O)[O-])C=C3c4ccccc4N(c4ccccc4)C32C2C(=O)N(c3ccc(Br)cc3)C(=O)C21 | CI | 0 |
O=C1C2C3C=C4c5ccccc5N(c5ccccc5)C4(C2C(=O)N1c1ccc(Cl)cc1)C1C(=O)N(c2ccc(Cl)cc2)C(=O)C31 | CI | 0 |
O=C1C2C3C=C4c5ccccc5N(c5ccccc5)C4(C2C(=O)N1c1ccc(Br)cc1)C1C(=O)N(c2ccc(Br)cc2)C(=O)C31 | CI | 0 |
COc1cccc(N2C(=O)C3C4C=C5c6ccccc6N(c6ccccc6)C5(C3C2=O)C2C(=O)N(c3cccc(OC)c3)C(=O)C42)c1 | CI | 0 |
O=C1C2C3C=C4c5ccccc5N(c5ccccc5)C4(C2C(=O)N1c1ccc([N+](=O)[O-])cc1)C1C(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)C31 | CI | 0 |
Cc1ccccc1C(C#N)C(=NNC(=O)C(=O)NN)C(=O)Nc1cccc(C(F)(F)F)c1 | CI | 0 |
Cc1ccc(NC(=O)C(=NNC(N)=S)C(C#N)c2ccccc2C)cc1C | CI | 0 |
Cc1ccc(C)c(NC(=O)C(=NNC(N)=S)C(C#N)c2ccccc2)c1 | CI | 0 |
N#CC(C(=NNC(N)=S)C(=O)Nc1cccc(Cl)c1)c1ccccc1 | CI | 0 |
Cc1ccccc1NC(=O)C(=NNC(N)=S)C(C#N)c1ccccc1 | CI | 0 |
Cc1ccccc1C(C#N)C(=NNC(N)=S)C(=O)Nc1c(C)cccc1C | CI | 0 |
Cc1cccc(C(C)C)c1NC(=O)C(Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-])=NNC(=O)CC#N | CI | 0 |
O=C1OC(CC(=O)c2ccc(Cl)cc2)C(Cl)=C1Cl | CI | 0 |
O=C1OC(CC(=O)c2ccc(Cl)cc2Cl)C(Cl)=C1Cl | CI | 0 |
CC(C(=O)c1ccc(Cl)cc1)C1OC(=O)C(Cl)=C1Cl | CI | 0 |
O=C1OC(CC(=O)c2ccc(Cl)c(Cl)c2)C(Cl)=C1Cl | CI | 0 |
O=C1OC(CC(=O)c2ccccc2Cl)C(Cl)=C1Cl | CI | 0 |
O=C1OC(CC(=O)c2ccc(F)cc2)C(Cl)=C1Cl | CI | 0 |
COc1cc(C(=O)CC2OC(=O)C(Cl)=C2Cl)ccc1Cl | CI | 0 |
OC1CC2C=CCC(C1)C2 | CI | 0 |
O=C(O)C1CC2C=CCC(C2)C1 | CI | 0 |
OCC1CC2C=CCC(C2)C1 | CI | 0 |
OC1C2C=CCC1CCC2 | CI | 0 |
COC(=O)C1=C(O)C(C(=O)OC)C2(O)C(C(=O)OC)CCC1C2C(=O)OC | CI | 0 |
COC(=O)C1=C(O)C(C(=O)OC)C2(O)C(C(=O)OC)C(C)CC1C2C(=O)OC | CI | 0 |
COC(=O)C1=C(O)C(C(=O)OC)C2(O)C(C(=O)OC)C(C)C(C)C1C2C(=O)OC | CI | 0 |
O=c1ccccc2cccc(O)c12 | CI | 0 |
COc1ccc(OC(C)C(=O)O)c2c(=O)ccccc12 | CI | 0 |
CCC(Oc1ccc(OC)c2ccccc(=O)c12)C(=O)O | CI | 0 |
COc1ccc(O)c2c(=O)ccccc12 | CI | 0 |
COc1cc2cccc(OC)c(=O)c2c(O)c1OC | CI | 0 |
O=c1c(O)cccc2cc(O)c(O)c(O)c12 | CI | 0 |
O=C(O)COc1cccc2ccccc(=O)c12 | CI | 0 |
CC1(C)CCc2ccc(OCCC(=O)O)cc2O1 | CI | 0 |
CC1(C)CCc2ccc(OCCC#N)cc2O1 | CI | 0 |
CC1(C(=O)O)CCOc2ccccc21 | CI | 0 |
COc1cc2c(cc1OC)C(O)C(Br)C(C)(C)O2 | CI | 0 |
OC1CCOc2ccccc21 | CI | 0 |
CC1CC(O)c2ccccc2O1 | CI | 0 |
CC1CCc2ccccc2O1 | CI | 0 |
NS(=O)(=O)c1ccc(NC(=O)C2C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)C2=O)cc1 | CI | 0 |
Cc1cc(Cl)ccc1NC(=O)C1C(=O)C(=O)N(c2ccc(Cl)cc2C)C1=O | CI | 0 |
O=C(Nc1ccc(Cl)cc1)C1C(=O)C(=O)N(c2ccc(Cl)cc2)C1=O | CI | 0 |
Cc1ccc(NC(=O)C2C(=O)C(=O)N(c3ccc(C)cc3)C2=O)cc1 | CI | 0 |
O=C(Nc1ccc(Cl)cc1Cl)C1C(=O)C(=O)N(c2ccc(Cl)cc2Cl)C1=O | CI | 0 |
O=C(Nc1ccc([N+](=O)[O-])cc1)C1C(=O)C(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O | CI | 0 |
O=C(O)c1ccc(NC(=O)C2C(=O)C(=O)N(c3ccc(C(=O)O)cc3)C2=O)cc1 | CI | 0 |
CC(=O)OCc1nnn2c1CCC2 | CI | 0 |
CC(C)NC(=O)OCc1nnn2c1CCC2 | CI | 0 |
CC(=O)OC1CCn2nnc(COC(=O)NC(C)C)c21 | CI | 0 |
CC(=O)OC1CCn2nnc(CO)c21 | CI | 0 |
CC(C)NC(=O)OCc1nnn2c1C(OC(=O)NC(C)C)CC2 | CI | 0 |
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