smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1ccc(C2(c3ccc(F)cc3)OC(=O)c3ccccc32)c(O)c1 | CI | 0 |
Cc1cc(O)ccc1C1(c2ccc(F)cc2)OC(=O)c2ccccc21 | CI | 0 |
COC1OC(C(C)Br)C2OC(C)(C)OC12 | CI | 0 |
CC(O)C1OC(O)C2OC(C)(C)OC12 | CI | 0 |
COC1OC(C(C)O)C2OC(C)(C)OC12 | CI | 0 |
COC1OC(C(=O)O)C2OC(C)(C)OC12 | CI | 0 |
Nc1ccc2c(c1)C(=O)N(OS(=O)(=O)c1ccccc1)C2=O | CI | 0 |
CN(C)c1ccc2c(c1)C(=O)N(OS(=O)(=O)c1ccccc1)C2=O | CI | 0 |
CN(C)c1ccc2c(c1)C(=O)N(OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C2=O | CI | 0 |
Cc1c(C)c2c(c(N)c1C#N)C(=O)N(OS(=O)(=O)c1ccccc1)C2=O | CI | 0 |
COc1cc2c(cc1OC)C13CC(=O)N(C(C)=O)N1CCCN3C2=O | CI | 0 |
CC(=O)N1C(=O)CC23c4cccc([N+](=O)[O-])c4C(=O)N2CCCN13 | CI | 0 |
CCC(=O)N1C(=O)C(C)C23c4cc(OC)c(OC)cc4C(=O)N2CCCN13 | CI | 0 |
CCC(=O)N1C(=O)C(C)C23c4cccc([N+](=O)[O-])c4C(=O)N2CCCN13 | CI | 0 |
[BH2-]1n2ccc[n+]2[BH2-]n2ccc[n+]21 | CI | 0 |
Brc1cn2[n+](c1)[BH2-]n1cc(Br)c[n+]1[BH2-]2 | CI | 0 |
C[B-]1(C)n2ccc[n+]2[B-](C)(C)n2ccc[n+]21 | CI | 0 |
C[B-]1(C)n2cc(Br)c[n+]2[B-](C)(C)n2cc(Br)c[n+]21 | CI | 0 |
S=C1N(c2ccc(Br)cc2)C2=Nc3ccccc3SC(=C2N=Nc2ccccc2)N1c1ccc(Cl)cc1 | CI | 0 |
S=C1N(c2ccc(Br)cc2)C2=Nc3ccccc3SC(=C2N=Nc2ccccc2Cl)N1c1ccc(Cl)cc1 | CI | 0 |
S=C1N(c2ccc(Br)cc2)C2=Nc3ccccc3SC(=C2N=Nc2ccc(Br)cc2)N1c1ccc(Cl)cc1 | CI | 0 |
Cc1ccc(N=NC2=C3Sc4ccccc4N=C2N(c2ccc(Br)cc2)C(=S)N3c2ccc(Cl)cc2)cc1 | CI | 0 |
COc1ccc(C=NNc2nnc3c(n2)[nH]c2ccc(Br)cc23)cc1 | CI | 0 |
COc1ccc(C=NNc2nnc3c4ccccc4n(C)c3n2)cc1 | CI | 0 |
C(=NNc1nnc2c(n1)[nH]c1ccccc12)c1ccccc1 | CI | 0 |
Clc1ccc(C=NNc2nnc3c(n2)[nH]c2ccccc23)cc1 | CI | 0 |
O=Nc1c(-c2ccccc2)nc2ccccn12 | CI | 0 |
Cc1ccn2c(N=O)c(-c3ccccc3)nc2c1 | CM | 1 |
Cc1ccc2nc(-c3ccccc3)c(N=O)n2c1 | CI | 0 |
Nc1c(-c2ccccc2[N+](=O)[O-])nc2ccccn12 | CI | 0 |
C=CCC12CC(O)C(O)CC1(OC)OC(c1cc(OC)c(OC)c(OC)c1)C2C | CI | 0 |
C=CCC12CC(OC)C(O)CC1(O)OC(c1cc(OC)c(OC)c(OC)c1)C2C | CI | 0 |
C=CCC12CC(O)C(O)CC1(O)OC(c1cc(OC)c(OC)c(OC)c1)C2C | CI | 0 |
C=CCC12CC(OC)C(OC)CC1(OC)OC(c1cc(OC)c(OC)c(OC)c1)C2C | CI | 0 |
CN(C)CN1C(=O)SC(=C2C(=O)N(CN(C)C)c3ccccc32)C1=O | CI | 0 |
CN(C)CN1C(=O)SC(=C2C(=O)N(C)c3ccc(Br)cc32)C1=O | CI | 0 |
CCOC(=O)CN1C(=O)SC(=C2C(=O)N(C)c3ccccc32)C1=O | CI | 0 |
CCOC(=O)CN1C(=O)SC(=C2C(=O)N(C)c3ccc(Br)cc32)C1=O | CI | 0 |
c1ccc2c(c1)[nH]c1c2nc2ccccn21 | CI | 0 |
Cl.c1ccc2c(c1)[nH]c1c2nc2ccccn21 | CI | 0 |
Clc1ccc2c(c1)[nH]c1c2nc2ccccn21 | CI | 0 |
Cl.Clc1ccc2c(c1)[nH]c1c2nc2ccccn21 | CI | 0 |
CCCCN(CCCC)c1cc(=O)nc2ccccn12 | CI | 0 |
CCN(CC)c1c([N+](=O)[O-])c(=O)nc2ccccn12 | CI | 0 |
CCOC(=O)C(=O)Nc1c(N(CC)CC)n2ccccc2nc1=O.Cl | CI | 0 |
CCCCN(CCCC)c1c([N+](=O)[O-])c(=O)nc2ccccn12 | CI | 0 |
N[Ru-4](N)(N)(N)(N)Oc1c(O)c(=O)c1=O | CI | 0 |
O=c1c(O)c(O)c1=O | CI | 0 |
CC(C)(C)c1c(C(C)(C)C)c(=O)c1=O | CI | 0 |
CCN(CC)c1c(N(CC)CC)c(=O)c1=O | CI | 0 |
Cc1ccc(S(=O)(=O)Oc2ccc3oc4cccc(NCCN(C)C)c4c(=O)c3c2)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)Oc2ccc3oc4c(CO)ccc(NCCN(C)C)c4c(=O)c3c2)cc1 | CI | 0 |
CCN(CC)CCNc1cccc2oc3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3c(=O)c12 | CI | 0 |
CCN(CC)CCNc1ccc(CO)c2oc3ccc(OS(=O)(=O)c4ccc(C)cc4)cc3c(=O)c12 | CI | 0 |
COC1=CC2(C=CC1=O)CCC(=O)O2 | CM | 1 |
CC(C)(C)OC(=O)NC1CC2(C=C(Cl)C(=O)C(Cl)=C2)OC1=O | CI | 0 |
O=C1C=CC2(C=C1)CCC(=O)O2 | CI | 0 |
CC(=O)NC1CC2(C=C(Br)C(=O)C(Br)=C2)OC1=O | CI | 0 |
Cc1cn2c(n1)sc1ccccc12 | CI | 0 |
COC(=O)Nc1cn2c(n1)sc1ccccc12 | CI | 0 |
CCOC(=O)c1cn2c(n1)sc1cc(OC)ccc12 | CI | 0 |
CCOC(=O)c1cn2c(n1)sc1cccc(C)c12 | CI | 0 |
c1ccc2c(c1)oc1cc3c(cc12)ncc1cccn13 | CI | 0 |
Cc1nc2cc3c(cc2n2cccc12)oc1ccccc13 | CI | 0 |
Clc1nc2cc3c(cc2n2cccc12)oc1ccccc13 | CI | 0 |
COc1nc2cc3c(cc2n2cccc12)oc1ccccc13 | CM | 1 |
O=C1Nc2cnc(Cl)nc2Nc2ccccc21 | CI | 0 |
O=C1Nc2cnc(Cl)nc2Nc2cc(Cl)ccc21 | CI | 0 |
O=C1Nc2cnc(Cl)nc2Nc2ccc(Cl)cc21 | CM | 1 |
CN1c2ccccc2C(=O)Nc2cnc(Cl)nc21 | CI | 0 |
CCOc1ccc(N2CC(=O)N3CCCCN3C(=O)C2)cc1 | CI | 0 |
CC1CCCN2C(=O)CN(c3ccccc3)CC(=O)N12 | CI | 0 |
Cc1ccc(N2CC(=O)N3CCCC(C)N3C(=O)C2)cc1 | CI | 0 |
CCOc1ccc(N2CC(=O)N3CCCC(C)N3C(=O)C2)cc1 | CI | 0 |
NC(=O)c1c(Cl)nc2n1CCS2 | CI | 0 |
Cc1nc2n(c1C(N)=O)CCS2 | CI | 0 |
COC(=O)Nc1cn2c(n1)SCC2 | CI | 0 |
Cl.N=C(N)NN=Cc1c(Cl)nc2n1CCS2 | CI | 0 |
CCc1c(C)c(SC)n(C)c(=O)c1C#N | CI | 0 |
Cc1cc(CC(=O)NCCO)n(CCO)c(=O)c1 | CI | 0 |
COc1ccn(C)c(=O)c1C#N | CI | 0 |
CCCC(=O)c1ccc(=O)n(C)c1 | CI | 0 |
COc1ccccc1C1C(C#N)C(=O)NC(=O)C1C#N | CI | 0 |
CC1(c2ccc(F)cc2)C(C#N)C(=O)NC(=O)C1C#N | CI | 0 |
CC1(c2cccc([N+](=O)[O-])c2)C(C#N)C(=O)NC(=O)C1C#N | CI | 0 |
CC1(c2ccccc2Cl)C(C#N)C(=O)NC(=O)C1C#N | CI | 0 |
CC1C(=O)C(C)C(c2ccccc2)NC1c1ccccc1 | CI | 0 |
COc1ccc(C2C(C)C(=O)C(C)C(c3ccc(OC)cc3)N2N=O)cc1 | CI | 0 |
CC1C(=O)C(C)C(c2ccccc2)N(N=O)C1c1ccccc1 | CI | 0 |
COc1ccc(C2NC(c3ccc(OC)cc3)C(C)C(=O)C2C)cc1 | CI | 0 |
O=S1(=O)C(c2ccccc2)=C(O)c2cc3ccccc3nc21 | CI | 0 |
O=S1(=O)C(c2cccc(F)c2)=C(O)c2cc3ccccc3nc21 | CI | 0 |
O=S1(=O)C(c2ccc(F)cc2)=C(O)c2cc3ccccc3nc21 | CI | 0 |
O=S1(=O)C(c2cccc(C(F)(F)F)c2)=C(O)c2cc3ccccc3nc21 | CI | 0 |
CCOC(=O)Cc1csc2nc(-c3ccccc3)nn12 | CI | 0 |
Cc1ccc(-c2nc3scc(C)n3n2)cc1 | CI | 0 |
c1ccc(-c2nc3sccn3n2)cc1 | CI | 0 |
CCOC(=O)c1sc2nc(-c3ccccc3)nn2c1CBr | CI | 0 |
COc1ccc(C=NNc2nnc3c4ccccc4c4ncccc4c3n2)cc1 | CM | 1 |
COc1cc(C=NNc2nnc3c4ccccc4c4ncccc4c3n2)cc(OC)c1OC | CI | 0 |
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