smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC1=C(O[Si](C(C)C)(C(C)C)C(C)C)C2CC1C1C(=O)N(c3ccccc3)C(=O)C21 | 0 |
CC1=C(OCCCl)C2CC1C1C(=O)N(c3ccccc3)C(=O)C21 | 0 |
COC(=O)NCC(OCc1cc2c(cc1I)OCO2)C1=CCCCC1 | 0 |
COc1ccc(I)c(CCC(CO)C2=CCC3(CC2)OCCO3)c1 | 0 |
COc1ccc(I)c(CCC(C(=O)O)C2=CCC3(CC2)OCCO3)c1.[LiH] | 0 |
CC1CC2OC(=O)C(C)C2CC2(C)C(O)CC(O)C12 | 0 |
C=C1C(=O)OC2CC(C)C3C(O)CC(O)C3(C)CC12 | 0 |
CC(=O)OC1CC(OC(C)=O)C2(C)CC3C(CC(C)C12)OC(=O)C3C | 0 |
CN(CCc1ccccn1)[N+]([O-])=NO.CNCCc1ccccn1 | 0 |
NCCCNCCCCN(CCCN)[N+](=O)[N-]O | 0 |
NCCCCN(CCCN)[N+](=O)[N-]O | 0 |
CNCCCCN(C)[N+](=O)[N-]O | 0 |
CCCN(CCCN)[N+](=O)[N-]O | 0 |
O=[N+]([N-][O-])C1CCCCC1=[N+]1CCOCC1 | 0 |
Cc1cc(CC(O)c2ccc(Cl)c(Cl)c2)nc(O)n1 | 0 |
O=C(C=C1Nc2ccccc2C(=O)N1c1ccc(Cl)cc1)c1ccncc1 | 0 |
O=C1C(c2cnc3ccccc3n2)=C(O)c2ccccc21 | 0 |
O=C1OC(=O)C2C1C1C(c3ccccc3)=C(c3ccccc3)C2(O)C2C(=O)OC(=O)C12 | 0 |
O=C1c2c(c(-c3ccccc3)c(-c3ccccc3)c(-c3ccccc3)c2-c2ccccc2)C(=O)N1c1cccc(Br)c1 | 0 |
C#Cc1cccc(NC(=O)C=CC(=O)O)c1 | 0 |
O=C1C(c2ccccc2)=C(c2ccccc2)C(c2ccc(-c3ccc(C4=C(c5ccccc5)C(=O)C(c5ccccc5)=C4c4ccccc4)cc3)cc2)=C1c1ccccc1 | 0 |
O=C1C(c2ccccc2)=C(c2ccccc2)C(c2ccc(Sc3ccc(C4=C(c5ccccc5)C(=O)C(c5ccccc5)=C4c4ccccc4)cc3)cc2)=C1c1ccccc1 | 0 |
O=C1C(c2ccccc2)=C(c2ccccc2)C(c2ccc(Cc3ccc(C4=C(c5ccccc5)C(=O)C(c5ccccc5)=C4c4ccccc4)cc3)cc2)=C1c1ccccc1 | 0 |
CN(c1ccc(C(=O)c2ccc(N(C)S(C)(=O)=O)cc2)cc1)S(C)(=O)=O | 0 |
O=C(CC(=O)c1ccccc1)CC(O)(c1ccccc1)c1ccccc1 | 0 |
O=C(C=CCC(O)(c1ccccc1)c1ccccc1)Nc1ccccc1Cl | 0 |
O=C1NCCCCC1CCC=Cc1ccccc1 | 0 |
CC=CCCC1CCCCN(C(=O)OC(C)(C)C)C1OCC | 0 |
CC#CCCC1(C)CCCCN(C(=O)OC(C)C)C1OCC | 0 |
CC#CCCC1CCCCN(C(=O)OC)C1OCC | 0 |
CC#CCCC1(CC)CCCN(C(=O)OC(C)C)C1OCC | 0 |
COC(C=Cc1ccccc1)=C[SH](C)(=O)N(C)C | 0 |
C=CCCC(=O)CC(=O)OC | 0 |
C=CCCC(=O)C(Cc1ccccc1OC)C(=O)OC | 0 |
O=C1CN(CC2=CC3(CC2)CCC2=C3CCCC2=O)C(=O)N1 | 0 |
O=S(=O)(c1ccccc1)C1(Sc2ccccc2)CC(Br)C(Br)C1 | 0 |
O=S(=O)(c1ccccc1)C1(Sc2ccccc2)CC=CC1 | 0 |
O=S(=O)(CSc1ccccc1)c1ccccc1 | 0 |
OC1CC2CC(OCc3ccccc3)CC2C1O | 0 |
C[Si](C)(C)OC1(C2=CCCC2)CCCC1CC#N | 0 |
COCS(=O)(=O)c1ccccc1 | 0 |
CCCC[Sn](CCCC)(CCCC)C(=C[Si](C)(C)c1ccccc1)c1ccc2c(c1)OCO2 | 0 |
CN(CC#N)C1CCCC1(O)C#C[Si](C)(C)c1ccccc1 | 0 |
C=CC(C)(O)CN(C=O)Cc1ccccc1 | 0 |
C=CC(C)(O)CNc1ccccc1 | 0 |
CN(CC#N)C1CCCC1(O)C=C[Si](C)(C)C | 0 |
C=CC1(C)CN(Cc2ccccc2)C(C(=O)OCC)O1 | 0 |
C=C(CCC=CCO)[Si](C)(C)C | 0 |
C=C(CCC(O)C(Cl)CO)[Si](C)(C)C | 0 |
C=C(CCC(Cl)C(O)CO)[Si](C)(C)C | 0 |
C=C(CCC(Cl)C1COC(C=CC)O1)[Si](C)(C)C | 0 |
C=C(CCC(Cl)C(COC)OC(CCC)OCC)[Si](C)(C)C | 0 |
C=C(CCC(Cl)C(COS(=O)(=O)c1ccc(C)cc1)OC(CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OCC)[Si](C)(C)C | 0 |
Cc1ccc(S(=O)(=O)OCC2OC(CCCO)CC([Si](C)(C)C)=CCC2Cl)cc1 | 0 |
CCOC#CCCOCc1ccccc1 | 0 |
CCCCC=C(C(O)C1(C)OC(=O)N2CCCC21)[Si](C)(C)C | 0 |
CCCCC=C(C1OC(=O)N2CCCC2C1(C)C)[Si](C)(C)C | 0 |
CC1(CI)OC(=O)N2CCCC21 | 0 |
CC1(CO[N+](=O)[O-])OC(=O)N2CCCC21 | 0 |
CC1(CO)OC(=O)N2CCCC21 | 0 |
CC1=NN(c2ccccc2)C(=O)C12C(c1ccccc1)C2(C#N)C#N | 0 |
CCCOc1nc(N)c2cnn(C3CCCCO3)c2n1 | 0 |
C=CCNC1=NC(=O)C(CC(=O)Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])S1 | 0 |
Cc1ccc(C)c(NC(=O)CC2SC(Nc3ccccc3Cl)=NC2=O)c1 | 0 |
O=C(CC1C(=O)Nc2ccccc2S1=O)Nc1ccccc1 | 0 |
Cc1cccc(NC(=O)CC2C(=O)Nc3ccccc3S2(=O)=O)c1C | 0 |
CCOc1ccc(NC(=O)CC2SC(Nc3ccc(C)cc3)=NC2=O)cc1 | 0 |
Cc1c(Cl)cccc1NC(=O)CC1Sc2ccccc2NC1=O | 0 |
CCOc1ccc(NC(=O)CC2C(=O)Nc3ccccc3S2=O)cc1 | 0 |
Cc1ccc(C)c(NC(=O)CC2Sc3ccccc3NC2=O)c1 | 0 |
Cc1ccc(NC(=O)CC2C(=O)Nc3ccccc3S2=O)c(C)c1 | 0 |
Cc1c(Cl)cccc1NC(=O)CC1C(=O)Nc2ccccc2S1(=O)=O | 0 |
Cc1cccc(C(C)(C)C)c1NC(=O)CC1C(=O)Nc2ccccc2S1(=O)=O | 0 |
O=C(CC1C(=O)Nc2ccccc2S1(=O)=O)Nc1cc(Cl)ccc1Cl | 0 |
Cc1ccc(C)c(NC(=O)CC2C(=O)Nc3ccccc3S2(=O)=O)c1 | 0 |
O=C(CC1Sc2ccccc2NC1=O)Nc1cccc(Cl)c1 | 0 |
Cc1ccc(NC(=O)CC2C(=O)Nc3ccccc3S2(=O)=O)c(C)c1 | 0 |
Cc1ccc(NC(=O)CC2C(=O)Nc3ccccc3S2=O)cc1C | 0 |
O=C(CC1C(=O)Nc2ccccc2S1=O)Nc1cc(Cl)ccc1Cl | 0 |
CCOc1ccc(NC2=NC(=O)C(CC(=O)Nc3ccccc3[N+](=O)[O-])S2)cc1 | 0 |
CCOc1ccccc1NC(=O)CC1C(=O)Nc2ccccc2S1=O | 0 |
CCc1cccc(C)c1NC(=O)CC1C(=O)Nc2ccccc2S1(=O)=O | 0 |
Cc1ccccc1NC(=O)CC1C(=O)Nc2ccccc2S1=O | 0 |
CCOc1ccc(NC(=O)CC2SC(Nc3ccc(C)cc3C)=NC2=O)cc1 | 0 |
Cc1ccc(NC(=O)CC2C(=O)Nc3ccccc3S2(=O)=O)cc1C | 0 |
O=C(CC1C(=O)Nc2ccccc2S1(=O)=O)Nc1ccc(Cl)cc1 | 0 |
Cc1cccc(C(C)C)c1NC(=O)CC1C(=O)Nc2ccccc2S1(=O)=O | 0 |
Cc1cc(Cl)ccc1NC(=O)CC1SC(NC(=O)c2ccccc2Cl)=NC1=O | 0 |
COc1ccc(NC(=O)CC2SC(Nc3ccc(Cl)cc3C)=NC2=O)c([N+](=O)[O-])c1 | 0 |
O=C(CC1C(=O)Nc2ccccc2S1(=O)=O)Nc1cccc(Cl)c1 | 0 |
O=C(CC1Sc2ccccc2NC1=O)Nc1cc(Cl)ccc1Cl | 0 |
CCc1cccc(C(C)CC)c1NC(=O)CC1C(=O)Nc2ccccc2S1=O | 0 |
CCCCCCCCCCCCCC(=O)NO | 0 |
O=[N+]([O-])c1ccccc1C1SCc2nc3ccccc3n21 | 1 |
O=[N+]([O-])c1cccc(C2SCc3nc4ccccc4n32)c1 | 0 |
O=[N+]([O-])c1ccc(C2SCc3nc4ccccc4n32)cc1 | 0 |
N#Cc1cccc(C2SCc3nc4ccccc4n32)c1 | 1 |
FC(F)(F)c1cc(C2SCc3nc4ccccc4n32)cc(C(F)(F)F)c1 | 0 |
Fc1ccc(C2SCc3nc4ccccc4n32)cc1Cl | 0 |
CC(=O)OC1CC(C)=CC2OC(=O)C3(C)OC23C(O)C2C3(C)OC3CC(OC(C)=O)C2(C)C1OC(C)=O | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.