smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC(C)(Oc1ccc2c(=O)cc(-c3ccc(Cl)cc3)oc2c1)C(=O)Nc1c(Cl)cccc1Cl | CI | 0 |
[N-]=[N+]=Nc1cc(O)nnc1-c1ccccc1 | CI | 0 |
[N-]=[N+]=Nc1cccc(-c2nnc(Cl)cc2O)c1 | CI | 0 |
NNc1nnc(-c2ccccc2)nc1Cc1ccccc1 | CI | 0 |
CCSc1nnc(-c2ccccc2)nc1Cc1ccc(OC)cc1 | CI | 0 |
CN1CCCC(CNC2C3CC4CC(C3)CC2C4)C1 | CI | 0 |
CC(=O)N(CC1CCCN(C)C1)C1C2CC3CC(C2)CC1C3 | CI | 0 |
C=C(C)C12CC3CC(C(=NO)C(C1)C3=NO)C2(C)O | CI | 0 |
C=C(C)C12CC3C(=NO)C(C1)C(C)C(C3=NO)C2(C)O | CI | 0 |
Cc1ccc(S(=O)(=O)c2c(N)c3nccn3c3nc4ccccc4nc23)cc1 | CI | 0 |
Nc1c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc2n2ccnc12 | CI | 0 |
Brc1c2nc3ccccc3nc2n2ccc3ccccc3c12 | CI | 0 |
N#Cc1c2nc3ccccc3nc2n2ccc3ccccc3c12 | CI | 0 |
N#Cc1c2nc3ccccc3nc2n2ccccc12 | CI | 0 |
CCOC(=O)c1ccn2c(c1)c(C#N)c1nc3ccccc3nc12 | CI | 0 |
COC(=O)C(C)N(C)C(=O)C(CC(N)=O)N(C)C(=O)C1CCCN1C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(Cc1ccccc1)N(C)C(=O)C(NC(=O)OC(C)(C)C)C(C)C | CI | 0 |
CC(C)C(C(=O)N(C)C(Cc1ccccc1)C(=O)N(C)C(C(=O)N(C)C(C(=O)N1CCCC1C(=O)OC(C)(C)C)C(C)C)C(C)C)N(C)C | CM | 1 |
CC1CCc2c(sc3ncnc(NN=Cc4ccc(Cl)cc4)c23)C1 | CI | 0 |
CC1CCc2c(sc3ncnc(NN=Cc4ccc(Cl)c(Cl)c4)c23)C1 | CI | 0 |
COP1(=O)Oc2ccccc2C(=O)C(C(F)(F)F)(C(F)(F)F)O1 | CI | 0 |
O=C1c2ccccc2OP(=O)(OCC(F)(F)F)OC1(C(F)(F)F)C(F)(F)F | CI | 0 |
CCOC(=O)c1ccccc1NN1C(=O)C=CC1=O | CI | 0 |
O=C1C=CC(=O)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | CI | 0 |
O=C1Nc2ccccc2Sc2ccccc21 | CM | 1 |
CN1C(=O)c2ccccc2Sc2ccccc21 | CM | 1 |
OCc1ccccc1C1CSCSC1 | CI | 0 |
NCc1ccccc1C1CSCSC1 | CI | 0 |
O=c1c2cc3c(=O)n(CCc4ccccc4CO)c(=O)c3cc2c(=O)n1CCc1ccccc1CO | CI | 0 |
O=Cc1ccccc1CCn1c(=O)c2cc3c(=O)n(CCc4ccccc4C=O)c(=O)c3cc2c1=O | CI | 0 |
O=C1OC(=C(Br)c2cccc3ccccc23)c2ccccc21 | CI | 0 |
O=C1OC(=C(Cl)c2cccc3ccccc23)c2ccccc21 | CI | 0 |
O=C(O)CCC(=NNc1nsc2ccccc12)c1ccccc1 | CI | 0 |
O=C(O)CCC(=NNc1nsc2ccccc12)c1ccc(Cl)cc1 | CI | 0 |
c1ccc(-n2cnnc2-c2nsc3ccccc23)cc1 | CI | 0 |
COc1ccc(-n2cnnc2-c2nsc3ccccc23)cc1 | CI | 0 |
O=C(NNC(=S)Nc1ccccc1)c1nsc2ccccc12 | CI | 0 |
COc1ccc(NC(=S)NNC(=O)c2nsc3ccccc23)cc1 | CI | 0 |
CCc1nnc(-c2nsc3ccccc23)s1 | CI | 0 |
CCNc1nnc(-c2nsc3ccccc23)s1 | CI | 0 |
O=C(NNC(=O)c1nsc2ccccc12)c1ccc(Cl)cc1 | CI | 0 |
COc1ccc(C(=O)NNC(=O)c2nsc3ccccc23)cc1 | CI | 0 |
COc1cc2c(oc(=O)c3cc4ccoc4c(OC)c32)c2cccc(O)c12 | CI | 0 |
COc1cc2c(oc(=O)c3cc4cc([Si](C)(C)C)oc4c(OC)c32)c2cccc(O)c12 | CI | 0 |
COc1cc2c(oc(=O)c3c4oc([Si](C)(C)C)cc4cc(OC)c23)c2cccc(O)c12 | CI | 0 |
COc1cc2c(oc(=O)c3c4occc4cc(OC)c23)c2cccc(O)c12 | CI | 0 |
COc1cc2c(oc(=O)c3c4oc([Si](C)(C)C)cc4cc(OC)c23)c2cccc(OCc3ccccc3)c12 | CI | 0 |
COc1cc2c(oc(=O)c3c4occc4cc(OC)c23)c2cccc(OCc3ccccc3)c12 | CI | 0 |
c1ccc(CSc2nc3ccccc3nc2-c2cccs2)cc1 | CI | 0 |
COc1ccc(CSc2nc3ccccc3nc2-c2cccs2)cc1 | CI | 0 |
Br.CC(C=Cc1ncccc1OCCCCCC(=O)O)=NNC1=NCCN1 | CI | 0 |
Br.CCCCCC(C=Cc1ncccc1OCCCCCC(=O)O)=NNC1=NCCN1 | CI | 0 |
Br.O=C(O)CCCCCOc1cccnc1C=NNC1=NCCN1 | CI | 0 |
CN(N=Cc1ccccn1)C1=NCCN1.I | CI | 0 |
COc1cc2c3c(c1)[nH]c(=S)n3C(=O)CS2 | CI | 0 |
COc1cc2c3c(c1)[nH]c(=S)n3C(=O)C(C)S2 | CI | 0 |
CC1=NN(C(=O)c2ccccc2O)C(=O)C1=Cc1ccco1 | CI | 0 |
CC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)C1=Cc1ccco1 | CI | 0 |
CC(C)OP(=O)(OC(C)C)C(=NNc1ccc([N+](=O)[O-])cc1)NCCN=C(NNc1ccc([N+](=O)[O-])cc1)P(=O)(OC(C)C)OC(C)C | CI | 0 |
CC(C)OP(=O)(OC(C)C)C(=NNc1ccccc1[N+](=O)[O-])NCCN=C(NNc1ccccc1[N+](=O)[O-])P(=O)(OC(C)C)OC(C)C | CI | 0 |
CC(C)OP(=O)(OC(C)C)C(=NNc1ccc([N+](=O)[O-])cc1)Nc1ccccc1 | CI | 0 |
COC(=O)CCCC(=O)C(=NNc1ccc(Cl)cc1)Nc1c(Cl)cccc1Cl | CI | 0 |
CC(C)OP(=O)(OC(C)C)c1ncn(-c2ccc([N+](=O)[O-])cc2)n1 | CI | 0 |
NC(=O)Cc1ncn(-c2ccccc2)n1 | CI | 0 |
CC(=O)OC1C(N(C)C(=O)c2ccccc2)CCC2(C)C3CCC4(C)C(CC(O)C4C(C)N(C)C)C3CCC12 | CI | 0 |
CC(=O)OC1C(NC(=O)c2ccccc2)C(O)CC2(C)C3CCC4(C)C(CCC4C(C)N(C)C)C3CCC12 | CI | 0 |
CC1(C)CNC(=O)C2(C=NC(C)(C)CNC(=O)C3(C=N1)CCCO3)CCCO2 | CI | 0 |
CC(C)C1CNC(=O)C2(C=NC(C(C)C)CNC(=O)C3(C=N1)CCCO3)CCCO2 | CI | 0 |
CC1(C)CNC(=O)C2(CCCO2)CNC(C)(C)CNC(=O)C2(CCCO2)CN1 | CI | 0 |
CC(C)C1CNC(=O)C2(CCCO2)CNC(C(C)C)CNC(=O)C2(CCCO2)CN1 | CI | 0 |
COc1ccc(C=c2sc3n(c2=O)C(N)=C(C#N)C(c2ccc(OC)cc2)C=3c2nc3ccccc3[nH]2)cc1 | CI | 0 |
N#CC1=C(N)n2c(sc(=Cc3ccc(Cl)cc3)c2=O)=C(c2nc3ccccc3[nH]2)C1c1ccc(Cl)cc1 | CI | 0 |
Cc1ccc(N=NC(C2=NC(=O)CS2)c2nc3ccccc3[nH]2)cc1 | CI | 0 |
O=C1CSC(C(N=Nc2ccc(Cl)cc2)c2nc3ccccc3[nH]2)=N1 | CI | 0 |
N#CC(=C1Sc2c(O)ncnc2N1c1ccccc1)c1nc2ccccc2[nH]1 | CI | 0 |
Cc1nc(O)c2c(n1)N(c1ccccc1)C(=C(C#N)c1nc3ccccc3[nH]1)S2 | CI | 0 |
N#CC(=C1SCC(=O)N1c1ccccc1)c1nc2ccccc2[nH]1 | CI | 0 |
Cc1ccc(N2C(=O)CSC2=C(C#N)c2nc3ccccc3[nH]2)cc1 | CI | 0 |
N#CC(=C1SC(C(N)=O)=C(N)N1c1ccccc1)c1nc2ccccc2[nH]1 | CI | 0 |
CCOC(=O)C1=C(N)N(c2ccccc2)C(=C(C#N)c2nc3ccccc3[nH]2)S1 | CI | 0 |
Cc1ccc(N2C(=O)C(=C3SC(C(N)=O)=C(N)N3c3ccccc3)SC2=S)cc1 | CI | 0 |
CCOC(=O)C1=C(N)N(c2ccccc2)C(=C2SC(=S)N(c3ccc(C)cc3)C2=O)S1 | CI | 0 |
COc1ccc(C=Nn2cnc3c(sc(=S)n3-c3ccccc3)c2=O)cc1 | CI | 0 |
COc1ccc(C=Nn2c(C)nc3c(sc(=S)n3-c3ccccc3)c2=O)cc1 | CI | 0 |
COc1ccc(C=Nn2cnc3c(c2=O)SC(=C(C#N)C#N)N3c2ccccc2)cc1 | CI | 0 |
CCOC(=O)C(C#N)=C1Sc2c(ncn(N=Cc3ccc(OC)cc3)c2=O)N1c1ccccc1 | CI | 0 |
COc1ccc(C=NNC(=O)C2=C(N)N(c3ccccc3)C(=C(C#N)C#N)S2)cc1 | CI | 0 |
CCOC(=O)C(C#N)=C1SC(C(=O)NN=Cc2ccc(OC)cc2)=C(N)N1c1ccccc1 | CI | 0 |
Cc1cn(C2CC(N(O)Cc3ccccc3)C(CO)O2)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2CC(N(O)Cc3ccccc3)C(CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O | CI | 0 |
O=C1NC2OC(CO)C(O)C(O)C2O1 | CI | 0 |
O=C1NC2OCC(O)C(O)C2O1 | CI | 0 |
CCSc1nc2sc(C)c(C)c2c(=O)n1-c1ccc(C(=O)O)cc1 | CI | 0 |
CCOC(=O)c1ccc(-n2c(SCC)nc3sc(C)c(C)c3c2=O)cc1 | CI | 0 |
O=C1OC2(OC2c2ccccc2)c2ccccc21 | CI | 0 |
O=C1OC2(OC2c2ccc(Cl)cc2)c2ccccc21 | CI | 0 |
C=CCCCCCCCCCP(=O)(c1ccccc1)c1ccc2c(c1)OCCOCCOCCOCCO2 | CI | 0 |
CC(C)OP(=O)(c1ccccc1)c1ccc2c(c1)OCCOCCOCCOCCO2 | CI | 0 |
O=C(Nc1nc2ccccc2n1Cc1ccccc1)NC12CC3CC(CC(C3)C1)C2 | CI | 0 |
O=C(Nc1nc2ccccc2n1Cc1ccc(Cl)cc1)NC12CC3CC(CC(C3)C1)C2 | CI | 0 |
CC(C)C(=O)CC(c1ccc(Cl)cc1)N1N=C(C(C)C)CC1c1ccc(Cl)cc1 | CI | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.