smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cn1c(=O)c2nc(-c3ccc(Cl)c(Cl)c3)c(-c3ccc(Cl)c(Cl)c3)nc2n(C)c1=O | CI | 0 |
CCOC(=O)C1CC(=NOC(C)=O)c2ccc(OC)c(OC)c2C1 | CI | 0 |
NC(=S)NN=C1CCCc2ccccc21 | CI | 0 |
NC(=O)NN=C1CCCc2ccccc21 | CI | 0 |
Cn1nc(-c2ccc(Cl)c(Cl)c2)[n+]([O-])c2c(=O)n(C)c(=O)nc1-2 | CI | 0 |
Cn1nc(-c2ccc(Cl)cc2)[n+]([O-])c2c(=O)n(C)c(=O)nc1-2 | CI | 0 |
CN(C)c1ccc(-c2nn(C)c3nc(=O)n(C)c(=O)c-3[n+]2[O-])cc1 | CI | 0 |
COc1ccccc1N1C(=O)CSC1=Nc1ccccc1 | CI | 0 |
O=C1CSC(=Nc2ccccc2F)N1c1ccccc1F | CI | 0 |
Cc1ccccc1N=C1SCC(=O)N1c1ccccc1C | CM | 1 |
O=S(=O)(OC=C1CCCCC1)C(F)(F)F | CI | 0 |
C[Si](C)(C)OC=C1CCCCC1 | CI | 0 |
O=P(O)(O)C=C=C1CCCCC1 | CI | 0 |
N#CC12C3C4C5C3C1C(C42)n1c(=O)n(-c2ccccc2)c(=O)n15 | CI | 0 |
O=c1n(-c2ccccc2)c(=O)n2n1C1C3C4C5C3C2C5(F)C41 | CI | 0 |
N#CC12C3C4C5C3C1n1c(=O)n(-c3ccccc3)c(=O)n1C5C42 | CI | 0 |
Cc1ccc(C)c2c1C(=O)N(c1ccccc1)C2=O | CI | 0 |
Nc1ccc(N)c(N2C(=O)c3ccccc3C2=O)c1 | CI | 0 |
COc1ccc(N)c(N2C(=O)c3ccccc3C2=O)c1 | CI | 0 |
Nc1[nH][nH]c(=O)c1N=O | CI | 0 |
CCN(CC)C(=O)Cc1[nH][nH]c(=O)c1C(=O)N(CC)CC | CI | 0 |
NNC(=O)c1cc(=O)[nH][nH]1 | CI | 0 |
C=C1C(=O)C23C(O)C1CCC2C12COC3(O)C(O)C1C(C)(C)CCC2O | CI | 0 |
C=C1C(=O)C23C(O)C1CCC2C12CCCC(C)(C)C1C(O)C3(O)OC2 | CI | 0 |
C=C1C(=O)C23C(O)C1CCC2C12CCCC(C)(COC(C)=O)C1C(O)C3(O)OC2 | CI | 0 |
CC(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CC(OC(C)=O)C2(C)C(C(C)CC=C(c3ccccc3)c3ccccc3)CCC12 | CI | 0 |
CC(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CC(OC(C)=O)C2(C)C(C(C)CC=C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CCC12 | CI | 0 |
COc1ccc(C(=CCC(C)C2CCC3C4C(OC(C)=O)CC5CC(OC(C)=O)CCC5(C)C4CC(OC(C)=O)C23C)c2ccc(OC)cc2)cc1 | CI | 0 |
CCOC(=O)C[N+]1(C)CCC(O)CC1 | CI | 0 |
CCCCCCCCCCCCCCCCCCOP(O)(=[OH+])OC1CC[N+](C)(C)CC1 | CI | 0 |
CCCCCCCCCCCCCCCCCCOCC(C[N+]1(C)CCC(O)CC1)OCC.[Br-] | CI | 0 |
C[N+]1(CC(=O)O)C2CCC1CC(O)C2 | CI | 0 |
CCOC(=O)C[N+]1(C)C2CCC1CC(O)C2 | CI | 0 |
C[N+]1(CCO)C2CCC1CC(O)C2 | CI | 0 |
O=C(O)c1ccsc1C(=O)c1ccccc1 | CI | 0 |
CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1 | CI | 0 |
COc1cc(OC)c(C(=O)c2cccs2)cc1N | CI | 0 |
COC1CC(CC(C)O)CN(C#N)CCc2c1[nH]c1ccccc21 | CI | 0 |
COC1CC(CC(C)=O)CN(C#N)CCc2c1[nH]c1ccccc21 | CI | 0 |
COC(=O)C(CC1CC(OC(C)=O)c2[nH]c3ccccc3c2CCN(C(C)=O)C1)C(=O)OC | CI | 0 |
COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C | CI | 0 |
COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)C=C(C)C(OC(=O)CN(C)C)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C.CS(=O)(=O)O | CI | 0 |
CCN(CC)CCC(=O)OC1C(C)=CC(C)C(=O)CC(C(C)CC2CCC(O)C(OC)C2)OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(CCC2C)CC(OC)C(C)=CC=CC=CC(C)CC(C)C(=O)C1OC.Cl | CI | 0 |
Cc1ccc([N+](=O)[O-])cc1NC(=O)Nc1onc(C)c1C | CI | 0 |
COc1ccc(NC(=O)Nc2onc(C)c2C)c(Cl)c1 | CM | 1 |
Cc1noc(NC(=O)Nc2ccccc2C(F)(F)F)c1C | CI | 0 |
O=C(NC(=S)Nc1ccc(Cl)c(Cl)c1)c1cccc([N+](=O)[O-])c1 | CI | 0 |
COc1ccc(C(=O)NC(=S)Nc2ccccc2)cc1 | CI | 0 |
CCc1cccc(CC)c1NC(=S)NC(=O)c1ccc(Br)cc1 | CI | 0 |
O=C(COc1ccc(Cl)cc1)c1ccccc1 | CI | 0 |
COc1ccc(C(=O)C(CO)Oc2ccccc2OC)cc1OC | CI | 0 |
COc1cc(C(=O)C(CO)Oc2ccccc2OC)ccc1O | CI | 0 |
C=C1CC[N+]2(CC(C)C)CCCC12 | CI | 0 |
C=C1CC[N+]2(C)CCCC12 | CI | 0 |
C=C1CC[N+]2(CCCCCC)CCCC12 | CI | 0 |
COc1ccc(-c2cc(-c3ccccc3)c3ccccc3n2)c(OC)c1OC | CI | 0 |
Clc1ccc2nc(-c3ccc(Cl)c(Cl)c3)cc(-c3ccccc3)c2c1 | CI | 0 |
COc1cc(-c2cc(-c3ccccc3)c3cc(Cl)ccc3n2)cc(OC)c1OC | CI | 0 |
S=C1NCCO1 | CI | 0 |
COC(=O)C1COC(=S)N1C(=O)C(C)C(O)C(C)C | CI | 0 |
O=CC(O)C(O)C(O)C1CNC(=S)O1 | CI | 0 |
Cc1c(-c2ccccc2)sc(N)c1C#N | CI | 0 |
COc1ccc(-c2sc(N)c(C#N)c2C)cc1OC | CI | 0 |
O=Cc1ccc(-c2cccc([N+](=O)[O-])c2)s1 | CI | 0 |
COc1ccc(OC)c(-c2csc(=O)s2)c1 | CI | 0 |
O=c1scc(-c2ccc(C(F)(F)F)cc2)s1 | CI | 0 |
O=c1scc(-c2ccc([N+](=O)[O-])cc2)s1 | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NNC5OC(COC(=O)c6ccccc6)C(OC(=O)c6ccccc6)C5OC(=O)c5ccccc5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN(C)C5OC(COC(=O)c6ccccc6)C(OC(=O)c6ccccc6)C5OC(=O)c5ccccc5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | CI | 0 |
CCCCCCCCN(N=Cc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N2)O4)C1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1 | CI | 0 |
O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1CCc1ccccn1 | CI | 0 |
O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCc1ccccn1 | CI | 0 |
CCSc1ccc2c3c(cccc13)C(=O)N(CCc1ccccn1)C2=O | CI | 0 |
NC1(CSS(=O)(=O)O)CCN1 | CI | 0 |
CCC1([N+](=O)[O-])CN(N=O)C1 | CI | 0 |
CCC1(O[N+](=O)[O-])CN([N+](=O)[O-])C1 | CI | 0 |
CCOC(=O)c1[nH]c2c(OC)n[n+]([O-])cc2c1[N+](=O)[O-] | CI | 0 |
CCOC(=O)c1[nH]c2c(OC)n[n+]([O-])cc2c1Br | CI | 0 |
CCOC(=O)C(=O)c1c([N+](=O)[O-])[nH]c2c(OC)n[n+]([O-])cc12 | CI | 0 |
CC1(C)CC(=O)C2C(C1)Nc1ccccc1NC2c1ccccc1[N+](=O)[O-] | CI | 0 |
CC1(C)CC(=O)C2C(C1)Nc1ccccc1NC2c1cccc([N+](=O)[O-])c1 | CI | 0 |
COc1ccc(C2Nc3ccccc3NC3CC(C)(C)CC(=O)C32)cc1 | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCCN(Cc6ccccc6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | CI | 0 |
COc1cccc(CN2CCCN(N=Cc3c4c(O)c5c(O)c(C)c6c(c5c3O)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N4)O6)CC2)c1 | CI | 0 |
COc1ccc(CN2CCCN(N=Cc3c4c(O)c5c(O)c(C)c6c(c5c3O)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N4)O6)CC2)cc1 | CI | 0 |
CCOC1(OCC)CC2C(=O)CCCC21OC(C)=O | CI | 0 |
COC1(OC)CC2C(=O)CCCC21OC | CI | 0 |
COC1(OC)CC2C(=O)CCCC21OC(C)=O | CI | 0 |
N#CC(=Cc1ccc(-c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
N#CC(=Cc1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1 | CI | 0 |
N#CC(=Cc1ccc(-c2ccccc2)cc1)c1ccccc1 | CI | 0 |
N=S(=O)(c1ccccc1)c1ccccc1 | CI | 0 |
N=S(=O)(c1ccccc1)c1ccccc1[N+](=O)[O-] | CM | 1 |
CN=S(=O)(c1ccccc1)c1ccccc1 | CM | 1 |
CC(C)(C)C1COP(C)(=S)OC1.CC(C)(C)C1COP(C)(=S)OC1 | CI | 0 |
CC(C)(C)C1COP(=S)(C(C)(C)C)OC1.CC(C)(C)C1COP(=S)(C(C)(C)C)OC1 | CI | 0 |
COP1(=S)OCC(C(C)(C)C)CO1.COP1(=S)OCC(C(C)(C)C)CO1 | CI | 0 |
CNCCCC1c2ccccc2C=Cc2ccccc21 | CI | 0 |
NC(=O)C1c2ccccc2C=Cc2ccccc21 | CI | 0 |
COc1cc2c(cc1OC)C(CCl)c1cc(OC)c(OC)cc1C=C2 | CI | 0 |
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