smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
O=[N+]([O-])c1ccc(C2=Nc3ccccc3S(=O)C(c3ccccc3)C2)cc1 | CI | 0 |
CC(=O)Nc1ccc(C2CC(c3ccc([N+](=O)[O-])cc3)=Nc3ccccc3S2=O)cc1 | CI | 0 |
O=[N+]([O-])c1ccc(C2CC(c3ccccc3Cl)=Nc3ccccc3S2=O)cc1 | CI | 0 |
N#Cc1c2c(c(Cl)n3c1nc1ccccc13)CCCC2 | CI | 0 |
N#Cc1c2c(c(N=[N+]=[N-])n3c1nc1ccccc13)CCCC2 | CI | 0 |
N#Cc1c2c(cn3c1nc1ccccc13)CCCC2 | CI | 0 |
Cn1c2ccccc2n2c(=O)c3c(c(C#N)c12)CCCC3 | CI | 0 |
Cc1cc2[nH]c3c(C#N)c4c(c(=O)n3c2cc1C)CCCC4 | CI | 0 |
CCn1c2ccccc2n2c(=O)c3c(c(C#N)c12)CCCC3 | CI | 0 |
O=C(O)c1ccc(O)c(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)c1 | CI | 0 |
O=C(O)c1ccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)cc1 | CI | 0 |
O=S(=O)(O)c1cccc(N=Nc2cc(S(=O)(=O)O)c3cccnc3c2O)c1.[NaH] | CI | 0 |
O=C(O)CCC1(Br)CCCCC(Br)C1=O | CI | 0 |
CN(C)CC1CCCCC(CN(C)C)C1=O.Cl | CI | 0 |
C=C(C)CCC1CCCCC(CN(C)C)C1=O | CI | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1nnc(-c2ccc(Cl)cc2)n1C | CI | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1nnc(-c2ccc(Cl)cc2)[nH]1 | CI | 0 |
COc1ccc(-c2nnc(Sc3c([N+](=O)[O-])ncn3C)[nH]2)cc1 | CI | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1nnc[nH]1 | CI | 0 |
Cn1cnnc1Sc1c([N+](=O)[O-])ncn1C | CI | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1nnc(C(F)(F)F)n1C | CI | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1ncc[nH]1 | CI | 0 |
Cn1ccnc1Sc1c([N+](=O)[O-])ncn1C | CI | 0 |
CCn1c(C)nc([N+](=O)[O-])c1Sc1ncc[nH]1 | CI | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1ncccn1 | CI | 0 |
Cc1cc(C)nc(Sc2c([N+](=O)[O-])ncn2C)n1 | CI | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1nccc(O)n1 | CI | 0 |
Cc1cc(C)cc(Sc2c([N+](=O)[O-])ncn2C)c1 | CI | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1ccccc1C(=O)O | CI | 0 |
Cn1cnc([N+](=O)[O-])c1Sc1ccccc1N | CI | 0 |
CC12CCC3C(CCC4C(=O)c5[nH]ncc5CC43C)C1CCC2O | CI | 0 |
CC(=O)OC1CCC2C3CCC4C(=O)c5[nH]ncc5CC4(C)C3CCC12C | CI | 0 |
CC12Cc3cn[nH]c3C(=O)C1CCC1C2CCC2(C)C1CCC2(C)O | CI | 0 |
CCCCCNC(=O)C1C(=O)N(CCCCC)C(=O)C1=NN | CI | 0 |
COCCCNC(=O)C1C(=O)N(CCCOC)C(=O)C1=NN | CI | 0 |
CCCCNC(=O)C1C(=O)N(CCCC)C(=O)C1=NN | CI | 0 |
CCC(C)SC1SCC2C(=O)N(C)C3(CC3C)C(=O)OCC(NC(=O)c3nc4ccccc4cc3O)C(=O)NC(C)C(=O)N(C)C1C(=O)N(C)C1(CC1C)C(=O)OCC(NC(=O)c1nc3ccccc3cc1O)C(=O)NC(C)C(=O)N2C | CI | 0 |
CSC1SCC2C(=O)N(C)C3(CC3C)C(=O)OCC(NC(=O)c3nc4ccccc4cc3O)C(=O)NC(C)C(=O)N(C)C1C(=O)N(C)C1(CC1C)C(=O)OCC(NC(=O)c1nc3ccccc3cc1O)C(=O)NC(C)C(=O)N2C | CI | 0 |
CC(C)SC1SCC2C(=O)N(C)C3(CC3C)C(=O)OCC(NC(=O)c3nc4ccccc4cc3O)C(=O)NC(C)C(=O)N(C)C1C(=O)N(C)C1(CC1C)C(=O)OCC(NC(=O)c1nc3ccccc3cc1O)C(=O)NC(C)C(=O)N2C | CI | 0 |
N=C1NN(c2ccccc2)C(=O)C1C(=NNC(=O)c1cc2ccccc2cc1O)C(=O)Nc1ccc(Cl)cc1 | CI | 0 |
N=C1NN(c2ccccc2)C(=O)C1C(=NNC(=O)c1cc2ccccc2cc1O)C(=O)Nc1ccc(Cl)c(Cl)c1 | CI | 0 |
N=C1NN(c2ccccc2)C(=O)C1C(=NNC(=O)c1cc2ccccc2cc1O)C(=O)Nc1cccc(C(F)(F)F)c1 | CI | 0 |
O=[N+]([O-])C1C2C=CC(C2)C1c1ccccc1Cl | CI | 0 |
O=[N+]([O-])C1C2C=CC(C2)C1c1ccc(Cl)cc1Cl | CI | 0 |
O=C(O)c1ccc(C2C3C=CC(C3)C2[N+](=O)[O-])cc1 | CI | 0 |
Cn1c2ccccc2c2ncc3[nH]c4ccccc4c3c21 | CI | 0 |
Cl.Fc1cccc2c1[nH]c1c2ncc2[nH]c3ccccc3c21 | CI | 0 |
Cc1ccc2[nH]c3c(ncc4[nH]c5ccccc5c43)c2c1 | CI | 0 |
CCCC(=O)OCC1OC2OC(C)(C)OC2C2OC(C)(C)OC12 | CI | 0 |
CC1(C)OC2OC(COC(=O)C=[N+]=[N-])C3OC(C)(C)OC3C2O1 | CI | 0 |
CC1(C)OC2COC3(C(O)CCO)OC(C)(C)OC3C2O1 | CI | 0 |
CCCC(=O)OC1C(C2COC(C)(C)O2)OC2OC(C)(C)OC21 | CI | 0 |
CCCS(=O)OC1C(C2COC(C)(C)O2)OC2OC(C)(C)OC21 | CI | 0 |
CC=COC1C(C2COC(C)(C)O2)OC2OC(C)(C)OC21 | CI | 0 |
CCSc1nnc2c(-c3ccccc3)n[nH]c2n1 | CI | 0 |
Nc1nnc2c(-c3ccccc3)n[nH]c2n1 | CI | 0 |
Oc1nnc2c(-c3ccccc3)n[nH]c2n1 | CI | 0 |
Oc1nc2ccccc2c2c1CCO2 | CI | 0 |
CCOC(=O)c1nc2ccc([N+](=O)[O-])cc2c2c1CCO2 | CI | 0 |
CCOC(=O)c1nc2ccc(Cl)cc2c2c1CCO2 | CI | 0 |
Cc1cc(=O)n2c(cc3cccccc32)n1 | CI | 0 |
CCOC(=O)c1c2cccccc2n2c(=O)cc(C)nc12 | CI | 0 |
CCOC(=O)c1cnc2cc3cccccc3n2c1=O | CI | 0 |
COc1nc(NC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c2c(n1)OCC2=O | CI | 0 |
CSc1nc(NC2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c2c(n1)OCC2=O | CI | 0 |
CSc1nc(NC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c2c(n1)OCC2=O | CI | 0 |
COc1nc(O)c2[nH]c(=N)n(C3OC(CO)C(O)C(O)C3O)c2n1 | CI | 0 |
CSc1nc(O)c2[nH]c(=N)n(C3OC(CO)C(O)C(O)C3O)c2n1 | CI | 0 |
CSc1nc(O)c2[nH]c(=N)n(C3OCC(O)C(O)C3O)c2n1 | CI | 0 |
CCCC[Sn](CCCC)(Oc1cccc2cccnc12)Oc1cccc2cccnc12 | CI | 0 |
C=C[Sn](C=C)(Oc1cccc2cccnc12)Oc1cccc2cccnc12 | CI | 0 |
CCCCCCCC[Sn](CCCCCCCC)(Oc1cccc2cccnc12)Oc1cccc2cccnc12 | CI | 0 |
O=C1C=C(N2CCCC2)c2ncccc2C1=O | CI | 0 |
Cc1ccc2c(n1)C(N1CCCC1)=CC(=O)C2=O | CI | 0 |
Cc1ccnc2c1C(=O)C(=O)C=C2N1CCCC1 | CI | 0 |
O=[N+]([O-])N1CCCS1(=O)=O | CI | 0 |
O=NN1CCCS1(=O)=O | CI | 0 |
O=C(O)C1CCS(=O)(=O)N1 | CI | 0 |
CN1CCC2(C)c3ccc(O)cc3CC3CCCC1C32C | CI | 0 |
CN1CCC2(C)c3c(O)cccc3CC3CCCC1C32C | CI | 0 |
CN1CCC2(C)c3cc(O)ccc3CC3CCCC1C32C | CI | 0 |
Cl.Nc1ccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 | CI | 0 |
[N-]=[N+]=Nc1ccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1I | CI | 0 |
Cl.Nc1ccc(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1I | CI | 0 |
COc1cc2c(cc1OC)C(C#N)(Cc1ccccc1)N(C(=O)c1ccccc1)C=C2 | CI | 0 |
N#CC1(Cc2ccccc2Cl)c2ccccc2C=CN1C(=O)c1ccccc1 | CI | 0 |
N#CC1(Cc2ccc(N)cc2)c2ccccc2C=CN1C(=O)c1ccccc1 | CI | 0 |
CCC(C)CC(C)CC(C)C=C(C)C1=C(C)CC(C)(O)O1 | CI | 0 |
CC(C)C1OC(N)=C(C#N)C1(C#N)C#N | CI | 0 |
CC(=O)CC1(C)OC(N)=C(C#N)C1(C#N)C#N | CI | 0 |
CC(=O)OC1CCC2(C)C(=CCC3C4Cc5cnn(-c6ccccc6)c5NC4(C)CCC32)C1 | CI | 0 |
CC12CCC3C(CC=C4CC(O)CCC43C)C1Cc1cnn(-c3ccccc3)c1N2 | CI | 0 |
CC(=O)OC1CCC2(C)C(=CCC3C4Cc5cnn(-c6ccc(F)cc6)c5NC4(C)CCC32)C1 | CI | 0 |
O=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1 | CI | 0 |
COc1cc(C(=O)N2CCc3c([nH]c4c([N+](=O)[O-])c(OC)ccc34)C2C)cc(OC)c1OC | CI | 0 |
CCOC(=O)C1(C(=O)OCC)Cc2c([nH]c3ccccc23)CN1C(=O)c1ccccc1 | CI | 0 |
[O-]c1c2c(nn1-c1ccccc1)c1ccccc1c[n+]2Cc1ccccc1 | CI | 0 |
[O-]c1c2c(nn1-c1ccc(Cl)cc1)c1ccccc1c[n+]2Cc1ccccc1 | CI | 0 |
[O-]c1c2c(nn1-c1ccc(F)cc1)c1ccccc1c[n+]2Cc1ccccc1 | CI | 0 |
O=C1c2ccccc2C(C2c3ccccc3C(=O)c3ccccc32)c2ccccc21 | CI | 0 |
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