smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC1=NN(C(=O)CC(=O)Nc2ccccc2C)C(=O)C1N=Nc1ccc(C(=O)O)cc1 | CI | 0 |
CC1=NN(C(=O)CC(=O)Nc2cccc(C)c2)C(=O)C1N=Nc1ccc(C(=O)O)cc1 | CI | 0 |
CC1=NN(C(=O)CC(=O)Nc2ccc(C)cc2)C(=O)C1N=Nc1ccc(C(=O)O)cc1 | CI | 0 |
COc1ccccc1NC(=O)CC(=O)N1N=C(C)C(N=Nc2ccc(C(=O)O)cc2)C1=O | CI | 0 |
COc1cccc(NC(=O)CC(=O)N2N=C(C)C(N=Nc3ccc(C(=O)O)cc3)C2=O)c1 | CI | 0 |
COc1ccc(NC(=O)CC(=O)N2N=C(C)C(N=Nc3ccc(C(=O)O)cc3)C2=O)cc1 | CI | 0 |
Cn1c(=O)nc2n(-c3ccc(Cl)cc3Cl)c3ccccc3nc-2c1=O | CI | 0 |
Cc1ccccc1-n1c2nc(=O)n(C)c(=O)c-2nc2ccccc21 | CI | 0 |
Cc1ccc(-n2c3nc(=O)n(C)c(=O)c-3nc3ccccc32)cc1 | CI | 0 |
Cc1ccc(-n2c3nc(=O)n(C)c(=O)c-3nc3ccccc32)c(C)c1 | CI | 0 |
Cc1cc(C)cc(-n2c3nc(=O)n(C)c(=O)c-3nc3ccccc32)c1 | CI | 0 |
Cn1c(=O)nc2n(-c3cccc(Cl)c3)c3ccccc3nc-2c1=O | CI | 0 |
Cn1c(=O)nc2n(-c3cc(Cl)ccc3Cl)c3ccccc3nc-2c1=O | CI | 0 |
Cn1c(=O)nc2n(-c3ccc(Cl)c(C(F)(F)F)c3)c3ccccc3nc-2c1=O | CI | 0 |
Cn1c(=O)nc2n(-c3cccc(F)c3)c3ccccc3nc-2c1=O | CI | 0 |
Cn1c(=O)nc2n(-c3ccc(F)cc3)c3ccccc3nc-2c1=O | CI | 0 |
Cn1c(=O)nc2n(-c3ccc(F)c(F)c3)c3ccccc3nc-2c1=O | CI | 0 |
Cn1c(=O)nc2n(-c3cccc(Br)c3)c3ccccc3nc-2c1=O | CI | 0 |
Cn1c(=O)nc2n(-c3ccc(Br)cc3)c3ccccc3nc-2c1=O | CI | 0 |
CCc1ccccc1-n1c2nc(=O)n(C)c(=O)c-2nc2ccccc21 | CI | 0 |
CCCCc1ccc(-n2c3nc(=O)n(C)c(=O)c-3nc3ccccc32)cc1 | CI | 0 |
Cn1c(=O)nc2n(-c3ccc(O)cc3)c3ccccc3nc-2c1=O | CI | 0 |
COc1cccc(-n2c3nc(=O)n(C)c(=O)c-3nc3ccccc32)c1 | CI | 0 |
CSc1cccc(-n2c3nc(=O)n(C)c(=O)c-3nc3ccccc32)c1 | CI | 0 |
Cn1c(=O)nc2n(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc3nc-2c1=O | CI | 0 |
Cn1c(=O)nc2n(-c3ccc(Cl)cc3)c3ccc(Cl)cc3nc-2c1=O | CI | 0 |
Cn1c(=O)nc2n(-c3ccc(Cl)cc3)c3cc(Cl)ccc3nc-2c1=O | CI | 0 |
Cc1cc2nc3c(=O)n(C)c(=O)nc-3n(-c3ccc(Cl)cc3)c2cc1C | CI | 0 |
CCn1c(=O)nc2n(-c3ccc(SC)cc3)c3ccccc3nc-2c1=O | CI | 0 |
CCn1c(=O)nc2n(-c3ccccc3)c3ccccc3nc-2c1=O | CI | 0 |
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 | CI | 0 |
CCC1(OC(C)=O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 | CI | 0 |
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1 | CI | 0 |
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC)ccc3nc2-1 | CI | 0 |
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(OC)cccc3nc2-1 | CI | 0 |
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2Cl | CI | 0 |
CCC1C(=O)OCc2c1cc1n(c2=O)C(CC)c2c-1nc1ccccc1c2Cl | CI | 0 |
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC)c(OC)cc3nc2-1 | CI | 0 |
CCN(CC)CC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 | CI | 0 |
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(N)ccc3nc2-1 | CI | 0 |
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1 | CI | 0 |
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccc(CO)cc3nc2-1 | CI | 0 |
CCNCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.Cl | CI | 0 |
CCCNCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.Cl | CI | 0 |
CCCCNCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.Cl | CI | 0 |
CCC1(OC(=O)CN)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.Cl | CI | 0 |
CCC1(OC(=O)CNC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.Cl | CI | 0 |
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1.Cl | CI | 0 |
CCC1(OC(=O)CCC(=O)O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.[NaH] | CI | 0 |
CCC1(OC(=O)C(N)CCCCN)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.Cl | CI | 0 |
CCC1(OP(=O)(O)O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 | CI | 0 |
CCC1(OC(=O)C(N)CCC(=O)O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.Cl | CI | 0 |
CCC1(OC(=O)CN(C)C)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1.Cl | CI | 0 |
CCC1(N)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 | CI | 0 |
CN(C)CC1CCCC1=O | CI | 0 |
CC(C)(C)OC(=O)NC1CCCC1=O | CI | 0 |
CN(C)CC1CCCC1=O.Cl | CI | 0 |
C[N+](C)(C)CC1CCC(C[N+](C)(C)C)C1=O.[I-] | CI | 0 |
C=CCOC(=O)C1(C)C(=O)CCC1CCC=CC(C)=O | CI | 0 |
CC(=O)C=CCCC1CCC(=O)C1(C)C(=O)OC(C)(C)C | CI | 0 |
CN(C)CC1CCC(CN(C)C)C1=O.Cl | CI | 0 |
COC(=O)C1(C)C(=O)CCC1C=O | CI | 0 |
CCOC(=O)C1(C)CCC(C(=O)OC)C1=O | CI | 0 |
CC(C)=CCCC(C)=CCCC(C)=CC1CCC(=O)C1(C)C | CI | 0 |
CCOC(=O)C1(CC=C(C)Cl)CCCC1=O | CI | 0 |
CCOC(=O)CC(C)C1(C(=O)OC)CCCC1=O | CI | 0 |
CCOC(=O)CCC1(C(=O)OCC)CCCC1=O | CI | 0 |
CCOC(=O)CCC1(C(=O)OC)CCCC1=O | CI | 0 |
O=C1CCCC1C(O)(C(F)(F)Cl)C(F)(F)Cl | CI | 0 |
O=C1C(C(O)(C(F)(F)Cl)C(F)(F)Cl)CCC1C(O)(C(F)(F)Cl)C(F)(F)Cl | CI | 0 |
O=C1CCCC1C(O)(C(F)(F)F)C(F)(F)F | CI | 0 |
O=C1C(C(O)(C(F)(F)F)C(F)(F)F)CCC1C(O)(C(F)(F)F)C(F)(F)F | CI | 0 |
CCCCC(C)(CC=CC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1C(O)CCCCCC(=O)OC)O[Si](C)(C)C | CI | 0 |
CCCCCC(C=CC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1C(O)CCCCCC(=O)OC)OCOCCOC | CI | 0 |
CCCCCC(C=CC1CCC(=O)C1)OCOCCOC | CI | 0 |
CCCCCC(C=CC1CC(=O)CC1O[Si](C)(C)C(C)(C)C)OCOCCOC | CI | 0 |
CCOC(=O)C1(CC=CCBr)CCCC1=O | CI | 0 |
CCOC(=O)C1(CC=CCCl)CCCC1=O | CI | 0 |
O=[N+]([O-])c1ccc(CCc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1 | CI | 0 |
CCC(c1ccc(OC(C)=O)c(CC(Br)CBr)c1)C(CC)c1ccc(OC(C)=O)c(CC(Br)CBr)c1 | CI | 0 |
CCCCC(O)(Cc1ccccc1)c1ccc(OCCN(CC)CC)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O | CI | 0 |
CN(C)CCC(O)(Cc1ccccc1)c1cccc(Cl)c1 | CI | 0 |
CN(C)C(c1ccccc1)C(O)c1ccccc1 | CI | 0 |
COc1ccc(OC)c(CCc2cc(OC)ccc2OC)c1 | CI | 0 |
CN(C)CCNC(c1ccccc1)C(O)c1ccccc1 | CI | 0 |
NCCCCNC(c1ccccc1)C(O)c1ccccc1 | CI | 0 |
NC(=O)NC(=O)C(Cc1ccc(Cl)cc1)c1ccccc1 | CI | 0 |
CCN(CC)C(c1ccc(N(C)C)cc1)C(c1ccc(N(C)C)cc1)N(CC)CC | CI | 0 |
COC(=O)CC(c1ccc(OC)cc1)C(CC(=O)OC)c1ccc(OC)cc1 | CI | 0 |
O=C(O)CC(c1ccccc1)C(CC(=O)O)c1ccccc1 | CI | 0 |
CC(O)(c1ccc(OCCC[N+](C)(C)C)cc1)C(C)(O)c1ccc(OCCC[N+](C)(C)C)cc1.[Br-] | CI | 0 |
COc1ccc(CCc2cc(OC)c(O)c(OC)c2)cc1 | CI | 0 |
COc1ccc(OC)c(CCc2cc(OC)c(OC)cc2C)c1 | CI | 0 |
CN(C)CCC(O)(c1ccccc1)C(O)(CCN(C)C)c1ccccc1 | CI | 0 |
O=C(O)c1cc(CCc2cc(O)ccc2O)ccc1O | CI | 0 |
COc1ccc(OC)c(CCc2ccccc2CC(=O)O)c1 | CI | 0 |
COc1ccc(CCc2ccccc2CC(=O)O)cc1 | CI | 0 |
O=C(O)Cc1ccccc1CCc1ccccc1Cl | CI | 0 |
CCC(O)(Cc1ccc(OC)cc1)c1ccc(OC)cc1 | CI | 0 |
COC(=O)c1ccc(CCc2cc(O)ccc2O)cc1 | CI | 0 |
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