smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC(=O)OCc1nnn2c1C(OC(C)=O)CC2 | CI | 0 |
CC(=O)OC1CCn2nnc(CO[Si](C)(C)C(C)(C)C)c21 | CI | 0 |
Cc1ccc(NC(=O)CCc2cc(C(C)(C)C)nc(NC#N)n2)cc1C | CI | 0 |
CCc1cc(CCC(=O)Nc2c(C)cccc2C)nc(NC#N)n1 | CI | 0 |
Cc1ccc(NC(=O)CCc2cc(C(C)(C)C)nc(S)n2)cc1C | CI | 0 |
CC(C)(C)c1cc(CCC(=O)Nc2ccc(Cl)cc2)nc(S)n1 | CI | 0 |
CC(C)(C)c1cc(CCC(=O)Nc2ccc(Cl)cc2Cl)nc(N)n1 | CI | 0 |
CC(C)(C)c1cc(CCC(=O)Nc2ccc(Cl)cc2)nc(NC#N)n1 | CI | 0 |
CCc1cc(CCC(=O)Nc2ccccc2[N+](=O)[O-])nc(S)n1 | CI | 0 |
N#CNc1nc(N)c(-c2ccc(Cl)cc2)c(C(=O)Nc2ccc(Cl)c(Cl)c2)n1 | CI | 0 |
Cc1ccccc1-c1c(N)nc(NC#N)nc1C(=O)Nc1ccccc1 | CI | 0 |
Nc1nc(N)c(-c2ccccc2)c(C(=O)Nc2ccccc2)n1 | CI | 0 |
Cc1ccc(NC(=O)c2nc(S)nc(N)c2-c2ccccc2C)cc1C | CI | 0 |
Nc1nc(S)nc(C(=O)Nc2ccc(Cl)c(Cl)c2)c1-c1ccc(Cl)cc1 | CI | 0 |
Nc1nc(N)c(-c2ccccc2)c(C(=O)Nc2ccc(Cl)c(Cl)c2)n1 | CI | 0 |
Cc1ccccc1NC(=O)c1nc(S)nc(N)c1-c1ccccc1C | CI | 0 |
COc1ccc2c(O)c(S(=O)(=O)c3ccc(Cl)cc3)c(=O)oc2c1 | CI | 0 |
COc1ccc2c(O)c(S(=O)(=O)c3ccc(C)cc3)c(=O)oc2c1 | CI | 0 |
CCN(CC)c1ccc2cc(S(=O)(=O)c3ccccc3)c(=O)oc2c1 | CI | 0 |
COc1cc(OC)c2c(O)c(S(=O)(=O)c3ccc(C)cc3)c(=O)oc2c1 | CI | 0 |
COc1ccc2c(O)c(S(=O)(=O)c3ccc(C)cc3)c(=O)oc2c1OC | CI | 0 |
Cc1ccc(S(=O)(=O)c2c(O)c3ccc(O)c(C)c3oc2=O)cc1 | CI | 0 |
Cc1cc(C)c2c(O)c(S(=O)(=O)c3ccc(Cl)cc3)c(=O)oc2c1 | CI | 0 |
O=C(NC1C=Nc2ccc(Cl)cc2NC1=O)c1ccc(Cl)cc1 | CI | 0 |
O=C(NC1C=Nc2ccccc2NC1=O)c1ccc(Cl)cc1 | CI | 0 |
O=C(NC1C=Nc2ccc([N+](=O)[O-])cc2NC1=O)c1ccc(Cl)cc1 | CI | 0 |
Cc1cc2c(cc1C)NC(=O)C(NC(=O)c1ccc(Cl)cc1)C=N2 | CI | 0 |
O=C(NC1C=Nc2ccc(Cl)cc2NC1=O)c1ccccc1Cl | CI | 0 |
O=C(NC1C=Nc2ccccc2NC1=O)c1ccccc1Cl | CI | 0 |
O=C(NC1C=Nc2ccc([N+](=O)[O-])cc2NC1=O)c1cc(Cl)cc([N+](=O)[O-])c1 | CI | 0 |
O=C1CS(=O)(=O)C(c2ccccc2)N1N1C(=O)CS(=O)(=O)C1c1ccccc1 | CI | 0 |
O=C1CS(=O)(=O)C(c2ccc(Cl)cc2)N1N1C(=O)CS(=O)(=O)C1c1ccc(Cl)cc1 | CI | 0 |
O=C1CS(=O)(=O)C(c2ccccc2Cl)N1N1C(=O)CS(=O)(=O)C1c1ccccc1Cl | CI | 0 |
O=C1CS(=O)(=O)C(c2cccc(Cl)c2)N1N1C(=O)CS(=O)(=O)C1c1cccc(Cl)c1 | CI | 0 |
O=C1CS(=O)(=O)C(c2ccc(F)cc2)N1N1C(=O)CS(=O)(=O)C1c1ccc(F)cc1 | CI | 0 |
O=C1CS(=O)(=O)C(c2ccccc2F)N1N1C(=O)CS(=O)(=O)C1c1ccccc1F | CI | 0 |
O=C1CS(=O)(=O)C(c2cccc(F)c2)N1N1C(=O)CS(=O)(=O)C1c1cccc(F)c1 | CI | 0 |
CCOC1(NC(=O)N(C)C)C2CCCCC21 | CI | 0 |
CCOC(=O)C1([N+](=O)[O-])C2CCCCC21 | CI | 0 |
CSC1CC2C(CC1(C)SC)C2(C)C | CI | 0 |
CSC1CC2C(CC1(C)O)C2(C)C | CI | 0 |
CC(C)SC1CC2C(CC1(C)O)C2(C)C | CI | 0 |
CC1(O)CC2C(CC1SCCO)C2(C)C | CI | 0 |
CC(C)=CCSC1CC2C(CC1(C)O)C2(C)C | CI | 0 |
Cc1ccc(C2NC(=O)N3C(c4ccc(C)cc4)NC(=O)N23)cc1 | CI | 0 |
Cc1cccc(C2NC(=O)N3C(c4cccc(C)c4)NC(=O)N23)c1 | CI | 0 |
O=C1NC(c2cccc(Cl)c2)N2C(=O)NC(c3cccc(Cl)c3)N12 | CI | 0 |
COc1cccc(C2NC(=O)N3C(c4cccc(OC)c4)NC(=O)N23)c1 | CI | 0 |
COc1ccc(C2NC(=O)N3C(c4ccc(OC)cc4)NC(=O)N23)cc1 | CI | 0 |
COc1ccc(C2NC(=O)N3C(c4ccc(OC)c(OC)c4)NC(=O)N23)cc1OC | CI | 0 |
O=C=NCCCCCCN1C(=O)N2C(c3ccccc3)N(CCCCCCN=C=O)C(=O)N2C1c1ccccc1 | CI | 0 |
CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)CCl | CI | 0 |
CCOP(=O)(OCC)C(Cc1ccc(OC)cc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1 | CI | 0 |
COC(=O)C(Cc1ccccc1)NC(=O)C(CCCNC(=N)N)NC(=O)OCc1ccccc1 | CI | 0 |
COC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)NC(=O)C(C)(C)NC(=O)OCc1ccccc1 | CM | 1 |
CCOC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(C)(C)NC(=O)OCc1ccccc1 | CI | 0 |
CC(C)(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O | CI | 0 |
CC(C)(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NN.Cl | CI | 0 |
CCC1(CCC#N)CCC(N)=CC1=O | CI | 0 |
CCCCCCCCCCCC(=O)C1=C(O)CCC(O)C1=O | CI | 0 |
CC#CCC1CCC(OCC)=CC1=O | CI | 0 |
CCCCCCCCCCCC(=O)C1=C(O)CCCC1=O | CI | 0 |
CCCCCCCCCCCC(=O)C1=C(O)CC(O)CC1=O | CI | 0 |
CC1=CC(=O)C(C(O)(C(F)(F)F)C(F)(F)F)C(C)(C)C1 | CI | 0 |
C=C(C)C1CC(=O)C(C)=C(O)C1 | CI | 0 |
CN(C)C=Nc1c(C#N)c(CC#N)nn1-c1ccccc1 | CI | 0 |
CC(=O)c1c(O)ccc(O)c1-n1nc(C)c([N+](=O)[O-])c1C | CI | 0 |
CCCCCCCCCCCCSC(=S)c1c(C)nn(-c2ccccc2)c1O | CI | 0 |
Oc1ccc(O)c(-n2cccn2)c1 | CI | 0 |
CC(=O)c1c(P(=O)(OC(C)C)OC(C)C)nn(-c2ccc([N+](=O)[O-])cc2)c1C | CI | 0 |
Cc1nn(-c2cc(Cl)ccc2[N+](=O)[O-])c(C)c1Cl | CI | 0 |
ClCc1nn(-c2ccccc2)c(CCl)c1CCl | CI | 0 |
O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccccc1 | CI | 0 |
O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1 | CI | 0 |
O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1ccc(F)cc1 | CI | 0 |
CC(C)N1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O.Cl | CI | 0 |
CCCN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O.Cl | CI | 0 |
CCC(C)N1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O.Cl | CI | 0 |
CNC(=O)N1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O.Cl | CI | 0 |
ON=C1CCCCC1=Cc1ccc(Cl)cc1 | CI | 0 |
ON=C1CCCCC1=Cc1ccccc1 | CI | 0 |
Cc1ccc(C=C2CCCCC2=NO)cc1 | CI | 0 |
ON=C1CCCCC1=Cc1ccc(Cl)c(Cl)c1 | CI | 0 |
NC(=O)NN=C1CCCCC1=Cc1ccccc1 | CI | 0 |
COc1ccc(C=C2CCCCC2=NO)cc1 | CI | 0 |
NC(=S)NN=C1CCCCC1=Cc1ccccc1 | CI | 0 |
[O-][Cl+3]([O-])([O-])O.c1ccc2c(c1)[nH]c1c3ccccc3[s+]cc21 | CI | 0 |
COc1ccc2[nH]c3c4ccccc4[s+]cc3c2c1.[O-][Cl+3]([O-])([O-])O | CI | 0 |
Cc1ccc2[s+]cc3c4ccccc4[nH]c3c2c1.[O-][Cl+3]([O-])([O-])O | CI | 0 |
COc1ccc2c(c1)[nH]c1c3ccccc3[s+]cc21.[O-][Cl+3]([O-])([O-])O | CI | 0 |
Cc1[s+]c2ccccc2c2[nH]c3ccccc3c12.[O-][Cl+3]([O-])([O-])O | CI | 0 |
Cc1cc2[nH]c3c4ccccc4[s+]cc3c2cc1C | CI | 0 |
Cc1ccc2c(c1)[s+]cc1c3ccccc3[nH]c21 | CI | 0 |
COc1cc2c(cc1OC)C1Cc3cc(OC)c(OC)cc3C(C2)N1C | CI | 0 |
COc1cc2c(cc1O)C1Cc3ccc(OC)c(O)c3C(C2)N1C | CI | 0 |
COc1cc2c(cc1O)C1Cc3cc(O)c(OC)cc3C(C2)N1C | CI | 0 |
C=CCN1C2Cc3cc(OC)c(OC)cc3C1Cc1cc(OC)c(OC)cc12.Cl | CI | 0 |
COc1ccc2c(c1)CC1NC2Cc2ccccc21 | CI | 0 |
COc1ccc2c(c1)CC1c3c(ccc(OC)c3O)CC2N1C | CI | 0 |
COc1cc2c(cc1O)C1Cc3cc(OC)c(OC)cc3C(C2)N1C | CI | 0 |
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