smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1cc(C)c2c(c1N)C(=O)CCO2 | CI | 0 |
COc1ccc2c(c1OC)OCC(CN(C)C)C2=O.Cl | CI | 0 |
CCOC(=O)COc1cccc2c1C(=O)CCO2 | CI | 0 |
CC1(C)CC(=O)c2c(ccc(C(=O)CC(N)CO)c2N)O1 | CI | 0 |
CCCCCCCCCC1CC(=O)c2c(O)cccc2O1 | CI | 0 |
CC1Oc2cc(O)cc(O)c2C(=O)C1C | CI | 0 |
CC1(CO)COc2ccccc2C1=O | CI | 0 |
COc1cc(O)c2c(c1)OC(C)C(C)C2=O | CI | 0 |
CC1CC(=O)c2ccccc2O1 | CI | 0 |
NCCn1c(-c2ccccc2)nc2ccccc2c1=O | CI | 0 |
Nn1c(-c2ccccc2Cl)nc2ccccc2c1=O | CI | 0 |
Nn1c(-c2cccc(Cl)c2)nc2ccccc2c1=O | CI | 0 |
Nn1c(-c2ccccc2)nc2ccc(Br)cc2c1=O | CI | 0 |
CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)CNn1c(-c2ccccc2Cl)nc2ccccc2c1=O | CI | 0 |
CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)CNn1c(-c2ccc(C)cc2)nc2ccccc2c1=O | CI | 0 |
CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)CNn1c(-c2ccccc2)nc2ccc(Br)cc2c1=O | CI | 0 |
CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)CNn1c(-c2ccccc2Cl)nc2ccc(Br)cc2c1=O | CI | 0 |
CCCCNC(=S)Nn1c(-c2ccccc2)nc2ccccc2c1=O | CI | 0 |
CCOC(=O)Cc1oc2c(C(C)=O)c(O)c(C)c(O)c2c1C | CI | 0 |
CCOC(=O)CC(=O)Cc1oc2c(C(C)=O)c(O)c(C)c(O)c2c1C | CI | 0 |
COC(=O)c1c(C)oc2ccc(OC(C)=O)cc12 | CI | 0 |
O=C(O)CCc1coc2ccc(O)cc12 | CI | 0 |
COc1ccc2occ(CCC(=O)O)c2c1 | CI | 0 |
Cc1c(C(=O)O)oc2ccc([N+](=O)[O-])cc12 | CI | 0 |
COc1c(C(=O)O)oc2c(OC)cccc12 | CI | 0 |
Cc1c(C(=N)N)oc2ccccc12.Cl | CI | 0 |
C#CC(O)Cc1ccc(OC)c2occc12 | CI | 0 |
CC(=O)OC1OC(=O)C(C)(C(C)=O)C1C | CI | 0 |
CCOP(=O)(OCC)C1CC(C)OC1=O | CI | 0 |
CCCCCCCCC=CCCCCCCCC1CC(O)C(=O)O1 | CI | 0 |
CC1(O)CC(C(F)(F)F)(C(F)(F)F)OC1=O | CI | 0 |
CN(O)C1CC(=O)OC1CO[Si](C)(C)C(C)(C)C | CI | 0 |
CC(=O)ON(C)C1CC(=O)OC1CO[Si](C)(C)C(C)(C)C | CI | 0 |
CS(=O)(=O)CCC1CCC(=O)O1 | CI | 0 |
CCOC(C)OC1C(=O)OCC1(C)C | CI | 0 |
C#CCCCC(=C)CC1OC(=O)C(C)C1O | CI | 0 |
COc1ccc2c(c1)OC1c3ccc(O)cc3OCC21 | CI | 0 |
COc1ccc2c(c1)OCC1c3cc(O)c(O)cc3OC21 | CI | 0 |
CC(C)=CCc1c(O)ccc2c1OC1c3ccc(O)c(CC=C(C)C)c3OCC21 | CI | 0 |
COc1ccc2c(c1)OC1c3ccc(OC)cc3OCC21 | CI | 0 |
COc1cc2c(cc1O)C1COc3ccccc3C1O2 | CI | 0 |
COc1cc2c(c(C)c1O)C1COc3ccccc3C1O2 | CI | 0 |
COc1ccc2c(c1)OC(C)(C)C1c3c(cc(OC)c(O)c3C)OC21 | CI | 0 |
COc1ccc2c(c1)OC1c3ccccc3OCC21 | CI | 0 |
Oc1ccc2c(c1)OCC1c3ccccc3OC21 | CI | 0 |
O=c1oc2ccccc2c(O)c1Oc1ccccc1 | CI | 0 |
COc1cccc(Oc2c(O)c3ccc(OC)cc3oc2=O)c1 | CI | 0 |
COc1ccc2c(O)c(Oc3ccccc3)c(=O)oc2c1 | CI | 0 |
CC(=O)Oc1ccc2cc(Oc3ccccc3)c(=O)oc2c1 | CI | 0 |
CC(=O)Oc1ccc2cc(Oc3ccc(Cl)cc3)c(=O)oc2c1 | CI | 0 |
CC(=O)Oc1ccc2cc(Oc3ccc(Cl)c(Cl)c3)c(=O)oc2c1 | CI | 0 |
CC(=O)Oc1ccc2cc(Oc3cc(Cl)c(Cl)cc3Cl)c(=O)oc2c1 | CI | 0 |
COc1ccc2cc(Oc3ccc(Cl)cc3)c(=O)oc2c1 | CI | 0 |
COc1ccc2c(O)c(Oc3ccc(Cl)cc3)c(=O)oc2c1 | CI | 0 |
Cc1c(N=O)c(=O)n(-c2ccccc2)n1C | CI | 0 |
CCCN(CCC)C(=O)C(=O)c1c(N)[nH]n(-c2ccccc2)c1=O | CI | 0 |
O=c1cc(CC(O)(C(F)(F)Cl)C(F)(F)Cl)[nH]n1-c1ccccc1 | CI | 0 |
Cc1c(NC(=O)CSC(=S)N(C)C)c(=O)n(-c2ccccc2)n1C | CI | 0 |
CC(=O)C(=CNc1c(C)n(C)n(-c2ccccc2)c1=O)C(C)=O | CI | 0 |
CCOC(=O)C(=CNc1c(C)n(C)n(-c2ccccc2)c1=O)C(C)=O | CI | 0 |
CCOC(=O)C(C#N)=CNc1c(C)n(C)n(-c2ccccc2)c1=O | CI | 0 |
Cc1c(NC=C(C#N)C#N)c(=O)n(-c2ccccc2)n1C | CI | 0 |
Cc1c(NC(=S)NN)c(=O)n(-c2ccccc2)n1C | CI | 0 |
COc1ccc(CCNC(=O)Cc2cc(OC)c(OC)cc2Br)cc1OC | CI | 0 |
COc1ccc(CC(=O)NC(C)Cc2ccc(OC)c(OC)c2)cc1OC | CI | 0 |
COc1ccc(CC(=O)NCCc2ccc(OC)c(OC)c2)cc1Br | CI | 0 |
O=C(Cc1ccccc1)NCCc1ccc(O)c(O)c1 | CI | 0 |
COc1ccc(CCNC(=O)Cc2ccccc2CCO)cc1OC | CI | 0 |
COc1cccc(CCNC(=O)Cc2ccccc2CCO)c1 | CI | 0 |
O=C(Cc1ccccc1CCO)NCCc1ccccc1 | CI | 0 |
COc1ccc(CCNC(=O)Cc2cc(OC)c(OC)cc2CO)cc1OC | CI | 0 |
COc1ccc(CCNC(=O)Cc2ccccc2CO)cc1OC | CI | 0 |
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1 | CI | 0 |
CC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1cccc([N+](=O)[O-])c1 | CI | 0 |
COc1ccc(C2C(C(C)=O)=C(C)NC(C)=C2C(C)=O)cc1 | CI | 0 |
COC(=O)C1=C(C=CC(C)=O)NC(C)=C(C(=O)OC(C)C)C1c1ccccc1Cl | CI | 0 |
COc1ccc(C2C(C#N)=C(O)NC(O)=C2C#N)cc1OC | CI | 0 |
N#CC1=C(O)NC(O)=C(C#N)C1c1c(Cl)cccc1Cl | CI | 0 |
N#CC1=C(Cl)NC(Cl)=C(C#N)C1c1ccc(Cl)cc1 | CI | 0 |
N#CC1=C(Cl)NC(Cl)=C(C#N)C1c1c(Cl)cccc1Cl | CI | 0 |
N#CC1=C(O)NC(O)=C(C#N)C1c1ccc(Cl)cc1Cl | CI | 0 |
CCCC[n+]1cc(C(N)=O)cc2ccccc21 | CI | 0 |
[O-][n+]1ccc(S)c2ccccc21 | CI | 0 |
NS(=O)(=O)c1cc[n+]([O-])c2ccccc12 | CI | 0 |
COC(=O)C(O)=C(C(=O)OC)[n+]1cc(Br)cc2ccccc21 | CI | 0 |
CC(=O)N(C)c1ccc2c(ccc[n+]2[O-])c1[N+](=O)[O-] | CI | 0 |
CN(C)CCCNc1cc[n+](C)c2cccc([N+](=O)[O-])c12.Cl.[Cl-] | CI | 0 |
CCOc1cccc2ccc[n+](CC)c12.[I-] | CI | 0 |
CCCCCCCCCCCCCCCCCCNC(=O)OCC(CNS(=O)(=O)CCC[n+]1cccc2ccccc21)COC.[I-] | CI | 0 |
CC(=O)c1cc2ccccc2[n+]([O-])c1N | CI | 0 |
CCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13 | CI | 0 |
CCC1CC2CC3c4c(c5cc(OC)ccc5n4C)CCN(C2)C13 | CI | 0 |
CCC1CC2CC3c4[nH]c5ccc(O)cc5c4CCN(C2)C13.Cl | CM | 1 |
CCC1CC2CN3CCc4c([nH]c5ccc(OC)cc45)C(C(=O)OC)(C2)C13 | CI | 0 |
CCC1CC2CC3c4[nH]c5ccc(OC)cc5c4CCN(C2)C13.Cl | CI | 0 |
CCC1CC2CN3CCc4c([nH]c5cc(OC)c(OC)cc45)C(C(=O)OC)(C2)C13 | CI | 0 |
CCC1CC2CC3c4[nH]c5ccccc5c4CCN(C2)C13 | CI | 0 |
CCC1CC2CN3CCc4c([nH]c5cc(OC)ccc45)C(C(=O)OC)(C2)C13 | CI | 0 |
CCC1CC2CN3CCc4c([nH]c5ccc(OC)cc45)C(CO)(C2)C13 | CI | 0 |
CC1(C)OC2OC(CO)C(N)C2O1 | CI | 0 |
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