smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC(=O)c1c(O)ccc2c1CC(CC=O)O2 | CI | 0 |
C=C(COC(=O)C(C)C)C1Oc2ccc(C(C)=O)cc2C1OC(=O)C(C)C | CI | 0 |
C=C(CO)C1Oc2ccc(C(C)=O)cc2C1O | CI | 0 |
O=C1C(=Cc2cccc(O)c2)COc2ccccc21 | CI | 0 |
O=C1C(=Cc2cccc([N+](=O)[O-])c2)COc2ccccc21 | CI | 0 |
O=C1C(=Cc2ccccc2Cl)COc2ccccc21 | CI | 0 |
O=C1C(=Cc2cccc([N+](=O)[O-])c2)COc2ccc(Br)cc21 | CI | 0 |
O=C1C(=Cc2ccc(Cl)cc2)COc2ccc(Br)cc21 | CI | 0 |
O=C1C(=Cc2ccccc2Cl)COc2ccc(Br)cc21 | CI | 0 |
NC1CSc2ccccc2NC1=O | CI | 0 |
COc1cc2c(c([N+](=O)[O-])c1)NC(=O)CCS2 | CI | 0 |
COc1cc(N)c2c(c1)SCCC(=O)N2 | CI | 0 |
COc1cc2c(c([N+](=O)[O-])c1)NC(=O)CC(C)S2 | CM | 1 |
CCOC(C)=Nc1cc(OC)cc2c1NC(=O)CCS2 | CI | 0 |
COc1cc(NC=O)c2c(c1)SCCC(=O)N2 | CI | 0 |
Nc1nc(O)c2ncn(C3C=CC(CO)C3)c2n1 | CM | 1 |
Nc1ncnc2c1ncn2C1C=CC(CP(=O)(O)O)C1 | CI | 0 |
Nc1ncnc2c1ncn2C1C=CC(COS(N)(=O)=O)C1 | CI | 0 |
CNc1ncnc2c1ncn2C1C=CC(COS(N)(=O)=O)C1 | CI | 0 |
CN(C)c1ncnc2c1ncn2C1C=CC(COS(N)(=O)=O)C1 | CI | 0 |
Nc1nc(O)c2ncn(C3C=CC(COS(N)(=O)=O)C3)c2n1 | CI | 0 |
COc1cc(C2c3cc4c(cc3OC3(O)COC(=O)C23)OCO4)cc(OC)c1OC | CI | 0 |
COc1ccccc1C1c2cc3c(cc2OC2(OC)COC(=O)C12)OCO3 | CI | 0 |
COc1cc(C2c3cc4c(cc3OC3(OC)COC(=O)C23)OCO4)cc(OC)c1OC | CI | 0 |
COc1ccc(C2c3cc4c(cc3OC3(OC)COC(=O)C23)OCO4)c(OC)c1 | CI | 0 |
COc1cccc(C2c3cc4c(cc3OC3COC(=O)C32)OCO4)c1OC | CI | 0 |
COc1cc(C2c3cc4c(cc3OC3(OC)COC(=O)C23)OCO4)cc(OC)c1OC(C)=O | CI | 0 |
Brc1ccc2noc(-c3ccccc3)c2c1 | CI | 0 |
Clc1ccc2noc(-c3ccccc3)c2c1 | CI | 0 |
COc1ccc(-c2onc3ccc(Cl)cc23)cc1 | CI | 0 |
Clc1ccc(-c2onc3ccc(Br)cc23)cc1 | CI | 0 |
COc1ccc(-c2onc3ccc(Br)cc23)cc1 | CI | 0 |
COc1cc2noc(-c3ccccc3)c2cc1OC | CI | 0 |
CN1C(Cl)=NS(=O)(=O)c2ccccc21 | CI | 0 |
CCN1C(Cl)=NS(=O)(=O)c2ccccc21 | CI | 0 |
CN1C(NN)=NS(=O)(=O)c2ccccc21 | CI | 0 |
CCN1C(NN)=NS(=O)(=O)c2ccccc21 | CI | 0 |
CN1C(NCCO)=NS(=O)(=O)c2ccccc21 | CI | 0 |
CCN1C(NCCO)=NS(=O)(=O)c2ccccc21 | CI | 0 |
O=NNc1cnccn1 | CI | 0 |
Nc1nc(Cl)c(Cl)nc1C(=O)O | CI | 0 |
O=C(O)c1nc(Cl)c(Cl)nc1O | CI | 0 |
CC(=O)O.CC(=O)OC(=C(C#N)C#N)c1nccnc1C(C)=O | CI | 0 |
CC(=O)OC(=C(C#N)C#N)c1nccnc1C(=O)O | CI | 0 |
CC(=O)O.CCOC(=O)C(C(N)=O)=C(O)c1cnccn1 | CI | 0 |
OCC(O)C(O)C(O)c1nn(-c2ccccc2)c2nc3ccc(Cl)cc3nc12 | CI | 0 |
Cc1cc2nc3c(C(O)C(O)C(O)CO)nn(-c4ccc(F)cc4)c3nc2cc1C | CI | 0 |
OCC(O)C(O)C(O)c1nn(-c2ccccc2)c2nc3cc(Cl)c(Cl)cc3nc12 | CI | 0 |
OCC(O)C(O)C(O)c1nn(-c2ccc(Cl)cc2)c2nc3cc(Cl)c(Cl)cc3nc12 | CI | 0 |
OCC(O)C(O)C(O)c1nn(-c2ccc(F)cc2)c2nc3cc(Cl)c(Cl)cc3nc12 | CI | 0 |
OCC(O)C(O)c1nn(-c2ccccc2)c2nc3cc(Cl)c(Cl)cc3nc12 | CI | 0 |
NNC(=O)c1ccc(OCc2nc3ccccc3[nH]2)cc1 | CI | 0 |
COC(=O)c1ccc(OCc2nc3ccccc3[nH]2)cc1 | CI | 0 |
Clc1ccccc1OCc1nc2ccccc2[nH]1 | CI | 0 |
Clc1ccc(OCc2nc3ccccc3[nH]2)cc1 | CI | 0 |
O=[N+]([O-])c1ccc(OCc2nc3ccccc3[nH]2)cc1 | CI | 0 |
COc1ccc(OCc2nc3ccccc3[nH]2)cc1 | CI | 0 |
CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1O)C2 | CI | 0 |
CC(C)c1cc2c(O)c(c1)Cc1cc(C(C)C)cc(c1O)Cc1cc(C(C)C)cc(c1O)Cc1cc(C(C)C)cc(c1O)C2 | CI | 0 |
CC(C)(C)CC(C)(C)c1cc2c(O)c(c1)Cc1cc(C(C)(C)CC(C)(C)C)cc(c1O)Cc1cc(C(C)(C)CC(C)(C)C)cc(c1O)Cc1cc(C(C)(C)CC(C)(C)C)cc(c1O)C2 | CI | 0 |
OCCSCc1cc2c(O)c(c1)Cc1cc(CSCCO)cc(c1O)Cc1cc(CSCCO)cc(c1O)Cc1cc(CSCCO)cc(c1O)C2 | CI | 0 |
O=C(O)CSCc1cc2c(O)c(c1)Cc1cc(CSCC(=O)O)cc(c1O)Cc1cc(CSCC(=O)O)cc(c1O)Cc1cc(CSCC(=O)O)cc(c1O)C2 | CI | 0 |
CCCCCCCCCCN(CCCCCCCCCC)C(=O)COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1OCC(=O)N(CCCCCCCCCC)CCCCCCCCCC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)N(CCCCCCCCCC)CCCCCCCCCC)Cc1cc(C(C)(C)C)cc(c1OCC(=O)N(CCCCCCCCCC)CCCCCCCCCC)C2 | CI | 0 |
CC(O)(C=CC1CC=CC(=O)O1)C(CC(O)C=CC=CC=CCO)OP(=O)(O)O.[NaH] | CI | 0 |
CC=CC=CC=CC(O)CC(OP(=O)(O)O)C(C)(O)C=CC1CC=CC(=O)O1 | CI | 0 |
CCC(C=CC1OC(=O)C=CC1C)=CC(C)CC=CC(C)=CC(C)C(=O)C(C)C(O)C(C)CC(C)=CC(=O)O | CI | 0 |
CCC(C=CC1OC(=O)C=CC1C)=CC(C)CC=CC(C)=CC(CO)C(=O)C(C)C(O)C(C)CC(C)=CC(=O)O | CI | 0 |
CC(C=CC1OC(=O)C=CC1C)=CC(C)CC=CC(C)=CC(C)C(=O)C(C)C(O)C(C)CC(C)=CC(=O)O | CI | 0 |
CC=CC=CC=CC(O)C(C)C(CCC(C)C1OC(=O)C=CC1C)OP(=O)(O)O.[NaH] | CI | 0 |
Clc1cccc(NC2=NCCN=C(Nc3cccc(Cl)c3Cl)SS2)c1Cl | CI | 0 |
Fc1ccc(NC2=NCCN=C(Nc3ccc(F)cc3)SS2)cc1 | CI | 0 |
FC(F)(F)c1cc(NC2=NCCN=C(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)SS2)cc(C(F)(F)F)c1 | CI | 0 |
Clc1ccc(NC2=NCCN=C(Nc3ccc(Cl)cc3)SS2)cc1 | CI | 0 |
Clc1ccc(NC2=NCCN=C(Nc3ccc(Cl)c(Cl)c3)SS2)cc1Cl | CI | 0 |
Clc1cccc(NC2=NCCN=C(Nc3cccc(Cl)c3)SS2)c1 | CI | 0 |
Cc1cc(=O)n2c(nc3ccccc32)s1 | CI | 0 |
Cc1ccc2c(c1)nc1sc(C)cc(=O)n12 | CI | 0 |
Cc1cc(=O)n2c(nc3cc(Cl)ccc32)s1 | CI | 0 |
Cc1cc(=O)n2c(nc3cc([N+](=O)[O-])ccc32)s1 | CI | 0 |
Cc1cc(=O)n2c(nc3cc(C)c(C)cc32)s1 | CI | 0 |
COC(=O)C=Cc1cc(=O)n2c(nc3ccccc32)s1 | CI | 0 |
O=C1NC(=O)C2C3C=CC(C12)C1C2C(=O)NC(=O)C2C31 | CI | 0 |
CCN(CC)CCN1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(CCN(CC)CC)C(=O)C2C31.Cl | CI | 0 |
CC(C)C(O)(C(=O)OCN1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(COC(=O)C(O)(C(C)C)C(C)O)C(=O)C2C31)C(C)O | CI | 0 |
O=C1C2C3C=CC(C2C(=O)N1COP(=O)(O)O)C1C2C(=O)N(COP(=O)(O)O)C(=O)C2C31.[NaH] | CI | 0 |
CC(C)C1=CC2C3C(=O)NC(=O)C3C1C1C3C(=O)NC(=O)C3C21 | CI | 0 |
[N-]=[N+]=NCN1C(=O)C2C3C=CC(C2C1=O)C1C2C(=O)N(CN=[N+]=[N-])C(=O)C2C31 | CI | 0 |
O=C1NC2C(=CC(O)C(O)C2O)c2cc3c(c(O)c21)OCO3 | CI | 0 |
O=C1NC2C(=CC(O)C(O)C2O)c2cc3c(cc21)OCO3 | CI | 0 |
CC(=O)Oc1c2c(cc3c1C(=O)NC1C3=CC(OC(C)=O)C(OC(C)=O)C1OC(C)=O)OCO2 | CI | 0 |
CC(=O)OC1C(O)C=C2c3cc4c(c(O)c3C(=O)NC2C1OC(C)=O)OCO4 | CI | 0 |
CC(=O)OC1C=C2c3cc4c(c(O)c3C(=O)NC2C(OC(C)=O)C1OC(C)=O)OCO4 | CI | 0 |
CC(=O)Oc1c2c(cc3c1C(=O)NC1C3=CC(O)C(OC(C)=O)C1OC(C)=O)OCO2 | CI | 0 |
CCCCSc1cc(Cc2cc(C)ccc2O)c(O)c(Cc2cc(C)ccc2O)c1 | CI | 0 |
OC(c1ccccc1)c1cccc(C(O)c2ccccc2)c1 | CI | 0 |
Cc1ccc(O)c(Cc2cc(C)cc(Cc3cc(C)ccc3O)c2O)c1 | CI | 0 |
CC(C)c1ccc(O)c(Cc2cc(C(C)C)cc(Cc3cc(C(C)C)ccc3O)c2O)c1 | CI | 0 |
CC(C)(C)c1ccc(O)c(Cc2cc(C(C)(C)C)cc(Cc3cc(C(C)(C)C)ccc3O)c2O)c1 | CI | 0 |
Cc1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc(Cc3cc(C(C)(C)C)cc(C)c3O)c2O)c1O | CI | 0 |
O=C1c2ccccc2C(=O)N1CC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | CI | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.