smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COC(=O)C1Cc2c([nH]c3ccccc23)C=N1.Cl | CI | 0 |
CC1=NC(C(=O)O)Cc2c1[nH]c1ccccc21 | CI | 0 |
COc1ccc2c3c([nH]c2c1[N+](=O)[O-])C(C)=NCC3 | CI | 0 |
CC1=NCCc2c1[nH]c1cc(O)ccc21.Cl | CI | 0 |
CCOc1ccccc1NC(=O)C(C#N)C1=C(Cl)C(=O)c2ccccc2C1=O | CI | 0 |
Cc1cccc(C)c1NC(=O)C(C#N)C1=C(Cl)C(=O)c2ccccc2C1=O | CI | 0 |
CCc1cccc(CC)c1NC(=O)C(C#N)C1=C(Cl)C(=O)c2ccccc2C1=O | CI | 0 |
Cc1cccc(C(C)(C)C)c1NC(=O)C(C#N)C1=C(Cl)C(=O)c2ccccc2C1=O | CI | 0 |
N#CC(C(=O)Nc1ccccc1)C1=C(Cl)C(=O)c2ccccc2C1=O | CI | 0 |
CCOC(=O)C(=O)Nc1nc2c(s1)C(=O)c1ccccc1C2=O | CI | 0 |
C=CCNc1nc2c(s1)C(=O)c1ccccc1C2=O | CI | 0 |
N#CCc1nc2c(s1)C(=O)c1ccccc1C2=O | CI | 0 |
CCOC(=O)C(=O)NNc1nc2c(s1)C(=O)c1ccccc1C2=O | CI | 0 |
CN(C)CCNc1ccc(NCCN(C)C)c2c1C(=O)c1ncsc1C2=O | CI | 0 |
CN(C)C1(C#N)CCC2(CC1)OCCO2 | CI | 0 |
CN(C)C1CCC2(CC1)OCCO2 | CI | 0 |
COC(=O)C1CCCC2(C1)OCCO2 | CI | 0 |
ON=CC1COC2(CCCCC2)O1 | CI | 0 |
CC(C)(C)C1CCC2(OCCO2)C(O)(CCCO)C1 | CI | 0 |
COC1C=CC(O)C(CO)O1 | CI | 0 |
C=CCCCCOC1C=CC(OC(C)=O)C(COC(C)=O)O1 | CI | 0 |
C=CCCCCCCCCCOC1C=CC(OC(C)=O)C(COC(C)=O)O1 | CI | 0 |
C=CCCCCOC1C=CC(O)C(CO)O1 | CI | 0 |
C=CCCCCCCCCCOC1C=CC(O)C(CO)O1 | CI | 0 |
O=C1CCN2CCC(=O)c3cccc1c32 | CI | 0 |
CCOC(=O)c1cc2c3c(c1)C(=O)C(C)CN3CC(C)C2=O | CI | 0 |
Cc1cc2c3c(c1)C(=O)CCN3CCC2=O | CI | 0 |
CC(=O)c1cc2c3c(c1)C(=O)CCN3CCC2=O | CI | 0 |
CCOC(=O)c1cc2c3c(c1)C(=O)CCN3CCC2=O | CI | 0 |
CCOC(=O)C1=C(NC(C)(C)C)OCC1=O | CI | 0 |
CCOC(=O)C1=C(NC)OCC1=O | CI | 0 |
CCCCNC1=C(C(=O)OCC)C(=O)CO1 | CI | 0 |
C=CCNC1=C(C(=O)OCC)C(=O)CO1 | CI | 0 |
CCCNC1=C(C(=O)OCC)C(=O)CO1 | CI | 0 |
N#CC(C(=O)CCCC(=O)Nc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 | CI | 0 |
Cc1cccc(C)c1NC(=O)CCCC(=O)C(C#N)c1ccccc1 | CI | 0 |
N#CC(C(=O)CCCC(=O)Nc1ccc(Cl)cc1Cl)c1ccccc1 | CI | 0 |
Cc1cccc(C)c1NC(=O)CCCC(=O)C(C#N)c1ccc(Cl)cc1 | CI | 0 |
N#CC(C(=O)CCCC(=O)Nc1ccccc1[N+](=O)[O-])c1c(Cl)cccc1Cl | CI | 0 |
O=C(CCC(=O)C(C(=O)c1ccccc1)c1ccccc1)Nc1cccc(C(F)(F)F)c1 | CI | 0 |
COc1ccc(C(=O)C(C(=O)CCC(=O)Nc2cccc(Cl)c2)c2ccc(OC)cc2)cc1 | CI | 0 |
COc1ccc(C(=O)C(C(=O)CCC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2)cc1 | CI | 0 |
COc1ccc(C(=O)C(C(=O)CCC(=O)Nc2ccc(C)c(C)c2)c2ccc(OC)cc2)cc1 | CI | 0 |
COc1ccc(C(=O)C(C(=O)CCC(=O)Nc2ccc(Cl)c(Cl)c2)c2ccc(OC)cc2)cc1 | CI | 0 |
Cc1ccc(-c2c(N)nc(NC#N)nc2CCC(=O)Nc2ccccc2[N+](=O)[O-])cc1 | CI | 0 |
Cc1ccc(NC(=O)CCc2nc(N)nc(N)c2-c2ccccc2)cc1C | CI | 0 |
Cc1nc(N)nc(CCC(=O)Nc2cccc(C(F)(F)F)c2)c1-c1ccc(Cl)cc1 | CI | 0 |
Nc1nc(N)c(-c2ccccc2)c(CCC(=O)Nc2ccc(Cl)cc2)n1 | CI | 0 |
Nc1nc(N)c(-c2ccc(Cl)cc2)c(CCC(=O)Nc2cccc(C(F)(F)F)c2)n1 | CI | 0 |
CCCCCCc1cc(C(=O)Nc2cccc(C(F)(F)F)c2)nc(N)n1 | CI | 0 |
CCCCCCc1cc(C(=O)Nc2ccc(Cl)cc2)nc(S)n1 | CI | 0 |
CCCc1nc(NC#N)nc(C(=O)Nc2ccccc2)c1CC | CI | 0 |
CC(C)=Cc1cc(C(=O)Nc2ccc(Cl)c(Cl)c2)nc(N)n1 | CI | 0 |
CCCc1nc(N)nc(C(=O)Nc2cccc(C(F)(F)F)c2)c1CC | CI | 0 |
CC1CCCC(C(O)CC2CC(=O)N(c3ccccc3)C(=O)C2)C1=O | CI | 0 |
CC1CCC(=O)C(C(O)CC2CC(=O)N(c3ccccc3)C(=O)C2)C1 | CI | 0 |
CC1CC(=O)C(C(O)CC2CC(=O)N(c3ccccc3)C(=O)C2)C(C)C1 | CI | 0 |
CC(C)(C)C1CCC(=O)C(C(O)CC2CC(=O)N(c3ccccc3)C(=O)C2)C1 | CI | 0 |
O=C1CCCCC1C(O)CC1CC(=O)N(c2ccccc2)C(=O)C1 | CI | 0 |
Cc1cc2nc(N)n[n+]([O-])c2cc1C | CI | 0 |
Cc1ccc2c(c1)nc(N)n[n+]2[O-] | CI | 0 |
CC(=O)Nc1ccc2nc(N)n[n+]([O-])c2c1 | CI | 0 |
Nc1ccc2nc(N)n[n+]([O-])c2c1 | CI | 0 |
O=C(Nc1ccc2nc(O)n[n+]([O-])c2c1)C(F)(F)F | CI | 0 |
CCCN1CCC=C([Si](C)(C)C)C1 | CI | 0 |
CCCCCCC1C=CCCN1 | CI | 0 |
CN1CC=C(C#CC(C)(C)O)CC1.O=C(O)C(=O)O | CI | 0 |
CCP(=O)(OC)C1=CCN(C(=O)OCC[Si](C)(C)C)CC1 | CI | 0 |
COP(C)(=O)C1=CCN(C(=O)OCC[Si](C)(C)C)CC1 | CI | 0 |
O=C1c2ccccc2SCC2CCCN12 | CI | 0 |
O=C1c2ccccc2SC(O)C2CCCN12 | CI | 0 |
COc1cc2c(cc1OC)C(=O)N1CCCC1CS2 | CI | 0 |
COC1Sc2ccccc2C(=O)N2CCCC12 | CI | 0 |
CC(=O)OC1Sc2ccccc2C(=O)N2CCCC12 | CI | 0 |
CSc1nc(NC(=O)c2ccccc2Cl)n[nH]1 | CI | 0 |
CSc1nc(NC(=O)c2ccccc2Br)n[nH]1 | CI | 0 |
CSc1nc(NC(=O)c2ccc(Cl)cc2)n[nH]1 | CI | 0 |
CSc1nc(NC(=O)c2cccc(C(F)(F)F)c2)n[nH]1 | CI | 0 |
CSc1nc(NC(=O)c2ccccc2CS)n[nH]1 | CI | 0 |
O=C(CCl)N1CCN(c2ccccc2)CC1 | CI | 0 |
CNC(=O)OC(COC)CN1CCN(c2ccccc2C)CC1 | CI | 0 |
S=C(S)N1CCN(c2ccccc2)CC1.[NaH] | CI | 0 |
S=C(S)N1CCN(c2ccc(Cl)c(Cl)c2)CC1.[NaH] | CI | 0 |
S=C(S)N1CCN(c2cccc(Cl)c2)CC1.[NaH] | CI | 0 |
O=C(C=Cc1ccc(Cl)cc1)NC1C=Nc2ccc([N+](=O)[O-])cc2NC1=O | CI | 0 |
O=C(C=Cc1ccccc1)NC1C=Nc2ccccc2NC1=O | CM | 1 |
O=C(C=Cc1ccccc1)NC1C=Nc2ccc(Cl)cc2NC1=O | CI | 0 |
O=C(C=Cc1ccccc1)NC1C=Nc2ccc([N+](=O)[O-])cc2NC1=O | CI | 0 |
Cc1cc2c(cc1C)NC(=O)C(NC(=O)C=Cc1ccccc1)C=N2 | CI | 0 |
O=C1c2cccc3cccc(c23)C(=O)N1CCNCCN1C(=O)c2cccc3cccc(c23)C1=O | CI | 0 |
CN(CCN1C(=O)c2cccc3cccc(c23)C1=O)CCN1C(=O)c2cccc3cccc(c23)C1=O | CI | 0 |
O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCNCCN1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c23)C1=O | CI | 0 |
CN(CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O)CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O | CI | 0 |
CN(CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O.Cl | CI | 0 |
COc1nc2nc(OC)nc3c(Br)cc(Br)c(n1)-n-2-3 | CI | 0 |
CCCOc1nc2nc(OCCC)nc3c(Br)cc(Br)c(n1)-n-2-3 | CI | 0 |
CNc1nc2cccc3nc(C)nc(n1)-n-3-2 | CI | 0 |
Cc1nc2cccc3nc(N)nc(n1)-n-2-3 | CI | 0 |
Cc1nc2cccc3nc(NCCCN(C)C)nc(n1)-n-2-3 | CI | 0 |
COc1ccccc1N=NC1=C2Nc3ccccc3N=C1N(c1ccccn1)C(=S)N2c1ccccc1C | CI | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.