smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1nc2ccccc2c(=O)n1-c1nc2ccccc2s1 | CI | 0 |
Cc1ccccc1-n1c(SCC(=O)NC(=O)Nc2cccc(Cl)c2)nc2c(Br)cc(Br)cc2c1=O | CI | 0 |
COc1ccc(-n2c(SCC(=O)NC(=O)Nc3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1 | CI | 0 |
Cc1ccccc1NCN1C(=O)SC(=C2C(=O)N(C)c3ccc(Br)cc32)C1=O | CI | 0 |
CN1C(=O)C(=C2SC(=O)N(CNc3ccc(Br)cc3)C2=O)c2ccccc21 | CI | 0 |
CN1C(=O)C(=C2SC(=O)N(CN3CCOCC3)C2=O)c2cc(Br)ccc21 | CI | 0 |
CN1C(=O)C(=C2SC(=O)N(CN3CCOCC3)C2=O)c2ccccc21 | CI | 0 |
CN1C(=O)C(=C2SC(=O)N(CN3CCCCC3)C2=O)c2cc(Br)ccc21 | CI | 0 |
CN1C(=O)C(=C2SC(=O)N(CN3CCCCC3)C2=O)c2ccccc21 | CI | 0 |
CC1=C(C)C(=O)C2=C(OCCCO2)C1=O | CI | 0 |
COC1=C(OC)C(=O)C2=C(OCCCO2)C1=O | CI | 0 |
CN1C(=O)C2CSCN2C1=S | CI | 0 |
CN1C(=O)C2N(CSC2(C)C)C1=S | CI | 0 |
OC1c2cccn2-c2ccccc2SC1c1ccccc1 | CI | 0 |
OC1c2cccn2-c2cc(Cl)ccc2SC1c1ccccc1 | CI | 0 |
COc1ccc2c(c1)CCc1c(-c3noc4c3CCc3cc(OC)ccc3-4)noc1-2 | CI | 0 |
c1ccc2c(c1)CCc1c(-c3noc4c3CCc3ccccc3-4)noc1-2 | CI | 0 |
COc1ccccc1N=NC1=C2NCCN=C1N(c1ccccn1)C(=S)N2c1ccc(Cl)cc1 | CI | 0 |
S=C1N(c2ccc(Cl)cc2)C2=C(N=Nc3cc(Cl)ccc3Cl)C(=NCCN2)N1c1ccccn1 | CI | 0 |
Cc1ccc(S(=O)(=O)O)cc1.N=C(NO)NN=CC1CCCCC1 | CI | 0 |
NC1CCCCC1.O=P(O)(O)C(CSc1ccccc1)P(=O)(O)O | CI | 0 |
COC(=O)c1nc(S)nc(C(=O)OC)c1C(=O)C=Cc1ccccc1 | CI | 0 |
COC(=O)c1nc(N)nc(C(=O)OC)c1C(=O)C=Cc1ccccc1 | CI | 0 |
O=c1c(SSc2coc3ccccc3c2=O)coc2ccccc12 | CI | 0 |
O=c1c(SSc2coc3cc(F)ccc3c2=O)coc2cc(F)ccc12 | CI | 0 |
CCC1(O)C(=O)c2ccccc2N(c2ccccc2)C1=O | CI | 0 |
CCC1(N=[N+]=[N-])C(=O)c2ccccc2N(c2ccccc2)C1=O | CI | 0 |
Brc1ccc2[nH]c3nc(NN=Cc4cccs4)nnc3c2c1 | CI | 0 |
Cn1c2ccccc2c2nnc(NN=Cc3cccs3)nc21 | CI | 0 |
COC1(C)C(=O)N(C)C1c1ccccc1 | CI | 0 |
COc1ccc(C2CC(=O)N2)cc1 | CI | 0 |
Cc1cc(O)c2c(=O)c(=O)c2c1 | CI | 0 |
O=c1c(=O)c2cc(O)ccc12 | CI | 0 |
O=c1c2ccccc2oc2nc3cc(Cl)ccc3n12 | CI | 0 |
O=c1c2ccccc2oc2nc3ccc(Cl)cc3n12 | CI | 0 |
O=Nc1c(-c2ccccc2)nc2cnccn12 | CI | 0 |
CCOC(=O)c1c(-c2ccccc2)nc2c(OC)nccn12 | CI | 0 |
COc1nc(N2CCNCC2)nc2c1CCCC2.O=C(O)C=CC(=O)O | CI | 0 |
CC(C)Oc1nc(N2CCNCC2)nc2c1CCCC2.O=C(O)C(=O)O | CI | 0 |
Cc1c(COC(=O)NC(C)C)c(COC(=O)NC(C)C)c2n1CSC2 | CI | 0 |
CNC(=O)OCc1c(COC(=O)NC)c2n(c1C)CSC2 | CI | 0 |
Cc1ccc(-n2c(N)c(C#N)c3c(c2=S)CCC3)cc1 | CI | 0 |
COc1ccc(-n2c(N)c(C#N)c3c(c2=S)CCC3)cc1 | CI | 0 |
C=CCNc1nc2c(s1)c(C)c(O)c1ccccc12 | CI | 0 |
CCOC(=O)C(Cl)=C(C)Nc1nc2c(ccc3ccccc32)s1 | CI | 0 |
CC(=O)Nc1cnc2c(nc3cc(C)ccn32)c1C | CI | 0 |
CC(=O)N(C(C)=O)c1cnc2c(nc3cc(C)ccn32)c1C | CI | 0 |
COc1ccc2[nH]c3c([N+](=O)[O-])ccc4c3c(nn4CCCN(C)C)c2c1.CS(=O)(=O)O | CI | 0 |
COc1ccc2[nH]c3c([N+](=O)[O-])ccc4c3c(nn4CCCN(C)C)c2c1 | CI | 0 |
CC(=O)c1c(C)n(C)c2c1nnc1ccccc12 | CI | 0 |
CCOC(=O)c1c(C)n(C)c2c1nnc1ccccc12 | CI | 0 |
Cc1ccc(C2(O)c3ccccc3N=NN2C)cc1 | CI | 0 |
CN1N=Nc2ccccc2C1(O)c1ccc(F)cc1 | CI | 0 |
CCN(c1ccccc1)c1cc(=O)nc2ccccn12 | CI | 0 |
CCN(c1ccc(Br)cc1)c1c(Br)c(=O)nc2ccccn12 | CI | 0 |
C1COCCOCCOCCOCCOCCO1.C[Sn](C)(Cl)Cl | CI | 0 |
O=C(O)C1OCCOCCOC(C(=O)O)C(C(=O)O)OCCOCCOC1C(=O)O | CI | 0 |
NC(=O)c1oc([N+](=O)[O-])c(-c2ccccc2)c1-c1ccccc1 | CI | 0 |
COC(=O)c1oc([N+](=O)[O-])c(-c2ccccc2)c1-c1ccccc1 | CI | 0 |
CC(=O)OCC1OC([n+]2c(O)cc(=O)n3ccsc32)C(OC(C)=O)C1OC(C)=O | CI | 0 |
O=c1cc(O)[n+](C2OC(CO)C(O)C2O)c2sccn12 | CI | 0 |
CC(=O)Nc1cc2cc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)ccc2oc1=O | CI | 0 |
CC(=O)Nc1cc2cc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2oc1=O | CI | 0 |
Cc1cc2c(cc1C)Nc1oc3ccc4ccccc4c3c(=O)c1C=N2 | CI | 0 |
CN1c2ccccc2N=Cc2c1oc1ccc3ccccc3c1c2=O | CM | 1 |
Cc1nc(Nc2ccccc2C)c2ccsc2n1 | CI | 0 |
Cc1nc(Nc2ccccc2Cl)c2ccsc2n1 | CI | 0 |
Cc1nsnc1CCO | CI | 0 |
N=C(NO)c1nsnc1C(=N)NO | CI | 0 |
CNc1nc2c(C)ccc3[nH]c(N(C)C)nc3c-2n1 | CI | 0 |
Cc1ccc2nc(N(C)C)nc-2c2nc(Cl)[nH]c12.Cl | CI | 0 |
CCc1n[nH]c(CC)c1CCCCCCOc1ccc(OC)cc1Cl.CS(=O)(=O)O | CI | 0 |
CCc1n[nH]c(CC)c1CCCCCCOc1ccc(OC)cc1Cl | CI | 0 |
Cn1c2ccccc2c2[nH]c3ccccc3c(=O)c21 | CI | 0 |
Cn1c2ccccc2c(=O)c2[nH]c3ccccc3c21 | CI | 0 |
COc1ccccc1C=CC(=O)c1ccccc(=O)c1O | CI | 0 |
COc1ccc(C=CC(=O)c2ccccc(=O)c2O)cc1 | CI | 0 |
CN1C(=O)C(=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 | CI | 0 |
CN1C(=O)C(=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2cc(Br)ccc21 | CI | 0 |
COc1cc2c(cc1O)Cc1c-2[n+](C)cc2cc(OC)c(OC)cc12 | CI | 0 |
COc1cc2c[n+](C)c3c(c2cc1OC)Cc1cc(OS(C)(=O)=O)c(OC)cc1-3 | CI | 0 |
Cn1c2ccc(Cl)cc2c2oc(-c3nnn[nH]3)cc(=O)c21 | CI | 0 |
Cn1c2ccccc2c2oc(-c3nnn[nH]3)cc(=O)c21 | CI | 0 |
CC1C(c2ccccc2)NC(c2ccccc2)CC1(N)C#N | CI | 0 |
O=NN1C(c2ccccc2)CCCC1c1ccccc1 | CI | 0 |
COc1ccc2c(c1)OCCN(C)OC2c1ccccc1 | CI | 0 |
COc1ccc2c(c1)OCCN(C)OC2c1cccc(Cl)c1 | CI | 0 |
Cc1noc2c1NC(=O)OC(C)(C)C2 | CI | 0 |
Cc1noc2c1NC(=O)OCC2 | CI | 0 |
NC(=O)c1ncn2c(=O)n(CCCl)nnc12 | CI | 0 |
Cn1nnc2c(C(N)=O)ncn2c1=O | CI | 0 |
O=C1Cn2c(cc(=O)c3ccccc32)O1 | CI | 0 |
COC(=O)C=C(C(=O)OC)C1C(=O)Oc2c(C)c(=O)c3ccccc3n21 | CI | 0 |
CN1C(=O)OC(c2ccc(Cl)cc2)C1=O | CI | 0 |
O=C1NC(=O)C(c2ccccc2)O1 | CI | 0 |
NCCCNc1ccc2c3c(nn2CCNCCO)-c2c(O)ccc(O)c2C(=O)c13 | CI | 0 |
CC(=O)O.CNCCNc1ccc2c3c(nn2CCNCCO)-c2c(O)ccc(O)c2C(=O)c13 | CI | 0 |
CN1C2C=CC(=O)C1(Cl)C1C(=O)N(c3ccccc3)C(=O)C21 | CI | 0 |
CN1C2C=CC(=O)C1C1C(=O)N(c3ccccc3)C(=O)C12 | CI | 0 |
COC(=O)C12CCC(C(=O)OC)(CC1)n1c(=O)n(-c3ccccc3)c(=O)n12 | CI | 0 |
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