smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OCc6cccc([N+](=O)[O-])c6)c(C(=O)O)c5)c5cc(Cl)c(OCc6cccc([N+](=O)[O-])c6)c(C(=O)O)c5)CCC4(C)C3CCC12C.[NaH] | CM | 1 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OCc6ccc([N+](=O)[O-])cc6)c(C(=O)O)c5)c5cc(Cl)c(OCc6ccc([N+](=O)[O-])cc6)c(C(=O)O)c5)CCC4(C)C3CCC12C.[NaH] | CM | 1 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OCc6cccc(C(=O)O)c6)c(C(=O)O)c5)c5cc(Cl)c(OCc6cccc(C(=O)O)c6)c(C(=O)O)c5)CCC4(C)C3CCC12C | CA | 1 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OCc6cccc(C(=O)O)c6)c(C(=O)O)c5)c5cc(Cl)c(OCc6cccc(C(=O)O)c6)c(C(=O)O)c5)CCC4(C)C3CCC12C.[NaH] | CA | 1 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OCc6ccccc6C(=O)O)c(C(=O)O)c5)c5cc(Cl)c(OCc6ccccc6C(=O)O)c(C(=O)O)c5)CCC4(C)C3CCC12C | CM | 1 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OCc6ccccc6C(=O)O)c(C(=O)O)c5)c5cc(Cl)c(OCc6ccccc6C(=O)O)c(C(=O)O)c5)CCC4(C)C3CCC12C.[NaH] | CM | 1 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OCc6ccc(B(O)O)cc6)c(C(=O)O)c5)c5cc(Cl)c(OCc6ccc(B(O)O)cc6)c(C(=O)O)c5)CCC4(C)C3CCC12C.[NaH] | CM | 1 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5ccc(OCc6ccccc6B(O)O)c(C(=O)O)c5)c5cc(Cl)c(OCc6ccccc6B(O)O)c(C(=O)O)c5)CCC4(C)C3CCC12C.[NaH] | CI | 0 |
c1ccc2c(c1)CC1COc3ccccc3C1O2 | CI | 0 |
COc1ccc2c(c1)C1Oc3ccccc3CC1CO2 | CI | 0 |
COc1ccc2c(c1)OCC1Cc3ccccc3OC21 | CI | 0 |
COc1cccc2c1OCC1Cc3ccccc3OC21 | CI | 0 |
COc1cccc2c1OC1c3ccccc3OCC1C2 | CI | 0 |
COc1ccc2c(c1)OCC1Cc3cccc(OC)c3OC21 | CI | 0 |
COc1ccc2c(c1)CC1COc3cc(OC)ccc3C1O2 | CI | 0 |
CC(C)Oc1ccc2c(c1)OCC1Cc3ccccc3OC21 | CI | 0 |
Nc1ccc2c(c1)C1Oc3ccccc3CC1CO2 | CI | 0 |
OC12COc3ccccc3C1Oc1ccccc1C2 | CI | 0 |
COc1cccc2c1OC1c3ccccc3OCC1(O)C2 | CI | 0 |
COc1ccc2c(c1)OCC1(O)Cc3ccccc3OC21 | CI | 0 |
COc1ccc2c(c1)C1Oc3ccccc3CC1(O)CO2 | CI | 0 |
COc1ccc2c(c1)CC1(O)COc3cc(OC)ccc3C1O2 | CI | 0 |
COc1cc(Oc2nc3ccc(C(F)(F)F)cc3nc2-c2ccccc2)cc(OC)c1OC | CI | 0 |
COc1cc(OC)cc(Oc2nc3ccc(C(F)(F)F)cc3nc2-c2ccccc2)c1 | CI | 0 |
COC(=O)c1ccc(Oc2nc3ccc(C(F)(F)F)cc3nc2-c2ccccc2)cc1 | CI | 0 |
N#Cc1ccc(Oc2nc3ccccc3nc2-c2ccccc2)cc1 | CI | 0 |
Fc1ccc(Oc2nc3ccccc3nc2-c2ccccc2)cc1 | CI | 0 |
COc1cc(Oc2nc3c(N)cc(C(F)(F)F)cc3nc2-c2ccccc2)cc(OC)c1OC | CI | 0 |
CCOC(=O)CCC(NC(=O)c1ccc(Oc2nc3ccccc3nc2-c2ccccc2)cc1)C(=O)OCC | CI | 0 |
O=C(O)CCC(NC(=O)c1ccc(Oc2nc3ccccc3nc2-c2ccccc2)cc1)C(=O)O | CI | 0 |
CCOC(=O)CCC(NC(=O)c1ccc(Oc2nc3ccc(C(F)(F)F)cc3nc2-c2ccccc2)cc1)C(=O)OCC | CI | 0 |
CCOC(=O)CCC(NC(=O)c1ccc(Oc2nc3c(N)cc(C(F)(F)F)cc3nc2-c2ccccc2)cc1)C(=O)OCC | CI | 0 |
COc1ccc(Oc2nc3c(N)cc(C(F)(F)F)cc3nc2-c2ccccc2)cc1 | CI | 0 |
COc1cc(OC)cc(Oc2nc3c(N)cc(C(F)(F)F)cc3nc2-c2ccccc2)c1 | CI | 0 |
COc1cc(Oc2nc3cc(F)c(F)cc3nc2-c2ccccc2)cc(OC)c1OC | CI | 0 |
COc1cc(OC)cc(Oc2nc3cc(F)c(F)cc3nc2-c2ccccc2)c1 | CI | 0 |
O=C1CSC(c2ccccc2O)N1c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 | CI | 0 |
O=C1CSC(c2ccccc2)N1c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 | CI | 0 |
Cc1ccc(C2SCC(=O)N2c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1 | CI | 0 |
COc1ccc(C2SCC(=O)N2c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1 | CI | 0 |
COc1ccc(C2SCC(=O)N2c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1OC | CI | 0 |
COc1cc(C2SCC(=O)N2c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc(OC)c1OC | CI | 0 |
O=C1CSC(c2cccc(Cl)c2)N1c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 | CI | 0 |
O=C1CSC(c2cccc([N+](=O)[O-])c2)N1c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 | CI | 0 |
O=C1CSC(c2ccc([N+](=O)[O-])cc2)N1c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 | CI | 0 |
O=C1CSC(c2ccccc2[N+](=O)[O-])N1c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 | CI | 0 |
COc1ccccc1C1SCC(=O)N1c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 | CI | 0 |
COc1cccc(C2SCC(=O)N2c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)c1OC | CI | 0 |
O=C1CSC(c2ccc(Cl)cc2)N1c1ccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)cc1 | CI | 0 |
COc1cc(C2SCC(=O)N2c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)ccc1O | CI | 0 |
O=C1CSC(c2ccccc2O)N1c1ccc(-c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1 | CI | 0 |
O=C1CSC(c2ccccc2)N1c1ccc(-c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1 | CI | 0 |
Cc1ccc(C2SCC(=O)N2c2ccc(-c3ccc(-n4c(-c5ccccc5)nc5ccccc5c4=O)cc3)cc2)cc1 | CI | 0 |
COc1ccc(C2SCC(=O)N2c2ccc(-c3ccc(-n4c(-c5ccccc5)nc5ccccc5c4=O)cc3)cc2)cc1 | CI | 0 |
COc1ccc(C2SCC(=O)N2c2ccc(-c3ccc(-n4c(-c5ccccc5)nc5ccccc5c4=O)cc3)cc2)cc1OC | CI | 0 |
COc1cc(C2SCC(=O)N2c2ccc(-c3ccc(-n4c(-c5ccccc5)nc5ccccc5c4=O)cc3)cc2)cc(OC)c1OC | CI | 0 |
O=C1CSC(c2cccc(Cl)c2)N1c1ccc(-c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1 | CI | 0 |
O=C1CSC(c2cccc([N+](=O)[O-])c2)N1c1ccc(-c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1 | CI | 0 |
O=C1CSC(c2ccc([N+](=O)[O-])cc2)N1c1ccc(-c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1 | CI | 0 |
O=C1CSC(c2ccccc2[N+](=O)[O-])N1c1ccc(-c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1 | CI | 0 |
COc1ccccc1C1SCC(=O)N1c1ccc(-c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1 | CI | 0 |
COc1cccc(C2SCC(=O)N2c2ccc(-c3ccc(-n4c(-c5ccccc5)nc5ccccc5c4=O)cc3)cc2)c1OC | CI | 0 |
O=C1CSC(c2ccc(Cl)cc2)N1c1ccc(-c2ccc(-n3c(-c4ccccc4)nc4ccccc4c3=O)cc2)cc1 | CI | 0 |
COc1cc(C2SCC(=O)N2c2ccc(-c3ccc(-n4c(-c5ccccc5)nc5ccccc5c4=O)cc3)cc2)ccc1O | CI | 0 |
N#Cc1sc2c(c1OC(=O)c1ccccc1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | CI | 0 |
N#Cc1sc2c(c1OC(=O)c1ccc(Cl)cc1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | CI | 0 |
N#Cc1sc2c(c1OC(=O)c1ccc(Cl)cc1Cl)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | CI | 0 |
COc1ccc(C(=O)Oc2c(C#N)sc3c2c(=O)n(-c2ccccc2)c(=S)n3-c2ccccc2)cc1 | CI | 0 |
COc1cc(C(=O)Oc2c(C#N)sc3c2c(=O)n(-c2ccccc2)c(=S)n3-c2ccccc2)cc(OC)c1OC | CI | 0 |
N#Cc1sc2c(c1OC(=O)c1ccc(C(F)(F)F)cc1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | CI | 0 |
CC(=O)c1sc2c(c1OC(=O)c1ccccc1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | CI | 0 |
CC(=O)c1sc2c(c1OC(=O)c1ccc(Cl)cc1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | CI | 0 |
CC(=O)c1sc2c(c1OC(=O)c1ccc(Cl)cc1Cl)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | CI | 0 |
COc1cc(C(=O)Oc2c(C(C)=O)sc3c2c(=O)n(-c2ccccc2)c(=S)n3-c2ccccc2)cc(OC)c1OC | CI | 0 |
CCOC(=O)c1sc2c(c1OC(=O)c1ccccc1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | CI | 0 |
CCOC(=O)c1sc2c(c1OC(=O)c1ccc(Cl)cc1Cl)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | CI | 0 |
CCOC(=O)c1sc2c(c1OC(=O)c1ccc(OC)cc1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | CI | 0 |
CCOC(=O)c1sc2c(c1OC(=O)c1cc(OC)c(OC)c(OC)c1)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | CI | 0 |
CC1(C)Oc2ccc3ccc(=O)oc3c2C(OC(=O)C23CCC(C)(C(=O)O2)C3(C)C)C1OC(=O)C12CCC(C)(C(=O)O1)C2(C)C | CA | 1 |
Cc1cc(=O)oc2c3c(ccc12)OC(C)(C)C(OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)C3OC(=O)C12CCC(C)(C(=O)O1)C2(C)C | CA | 1 |
Cc1cc2ccc3c(c2oc1=O)C(OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)C(OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)C(C)(C)O3 | CA | 1 |
Cc1cc2ccc(=O)oc2c2c1OC(C)(C)C(OC(=O)C13CCC(C)(C(=O)O1)C3(C)C)C2OC(=O)C12CCC(C)(C(=O)O1)C2(C)C | CA | 1 |
CC(C)c1cc(=O)oc2c3c(ccc12)OC(C)(C)C(OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)C3OC(=O)C12CCC(C)(C(=O)O1)C2(C)C | CA | 1 |
Cc1c(Cl)c(=O)oc2c3c(ccc12)OC(C)(C)C(OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)C3OC(=O)C12CCC(C)(C(=O)O1)C2(C)C | CA | 1 |
COc1cc2c(c3oc(=O)ccc13)C(OC(=O)C13CCC(C)(C(=O)O1)C3(C)C)C(OC(=O)C13CCC(C)(C(=O)O1)C3(C)C)C(C)(C)O2 | CA | 1 |
COc1cc(=O)oc2c3c(ccc12)OC(C)(C)C(OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)C3OC(=O)C12CCC(C)(C(=O)O1)C2(C)C | CA | 1 |
COc1cc2ccc3c(c2oc1=O)C(OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)C(OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)C(C)(C)O3 | CA | 1 |
COc1cc2ccc(=O)oc2c2c1OC(C)(C)C(OC(=O)C13CCC(C)(C(=O)O1)C3(C)C)C2OC(=O)C12CCC(C)(C(=O)O1)C2(C)C | CI | 0 |
COc1cc2c(c3oc(=O)cc(C)c13)C(OC(=O)C13CCC(C)(C(=O)O1)C3(C)C)C(OC(=O)C13CCC(C)(C(=O)O1)C3(C)C)C(C)(C)O2 | CA | 1 |
Cc1cc2c(c3oc(=O)ccc13)C(OC(=O)C13CCC(C)(C(=O)O1)C3(C)C)C(OC(=O)C13CCC(C)(C(=O)O1)C3(C)C)C(C)(C)O2 | CA | 1 |
CCCc1cc(=O)oc2c3c(ccc12)OC(C)(C)C(OC(=O)C12CCC(C)(C(=O)O1)C2(C)C)C3OC(=O)C12CCC(C)(C(=O)O1)C2(C)C | CA | 1 |
Cc1cc2c(c3oc(=O)cc(C)c13)C(OC(=O)C13CCC(C)(C(=O)O1)C3(C)C)C(OC(=O)C13CCC(C)(C(=O)O1)C3(C)C)C(C)(C)O2 | CM | 1 |
CCCc1cc(=O)oc2c3c(cc(OC)c12)OC(C)C(C)C3=O | CI | 0 |
CCCc1cc(=O)oc2c3c(cc(OC(C)C)c12)OC(C)C(C)C3=O | CM | 1 |
CCc1cc(=O)oc2c3c(cc(OC)c12)OC(C)C(C)C3=O | CI | 0 |
CCc1cc(=O)oc2c3c(cc(OC(C)C)c12)OC(C)C(C)C3=O | CI | 0 |
COc1cc2c(c3oc(=O)cc(C)c13)C(=O)C(C)C(C)O2 | CI | 0 |
CCOC(=O)Cc1cc(=O)oc2c3c(cc(OC(C)C)c12)OC(C)C(C)C3=O | CI | 0 |
CCCc1cc(=O)oc2c3c(cc(OC(C)CC)c12)OC(C)C(C)C3=O | CI | 0 |
Cc1cc(=O)oc2c3c(cc(OC(C)C)c12)OC(C)C(C)C3=O | CI | 0 |
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