PC-Compounds ::= { { id { id cid 69816931 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, element { o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 17, 18 }, aid2 { 11, 11, 13, 23, 7, 15, 5, 6, 10, 8, 11, 7, 12, 14, 9, 19, 13, 17, 15, 20, 16, 21, 22, 18, 24, 25, 18, 26, 27, 28, 29, 30 }, order { double, single, single, single, single, double, single, single, double, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, conformers { { x { { 63981, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 2, 10, 0 }, { 2934, 10, -3 }, { 2, 10, 0 }, { 32631, 10, -4 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 4666, 10, -3 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 6069, 10, -3 }, { 14643, 10, -4 }, { 3244, 10, -3 }, { 2397, 10, -3 }, { 2624, 10, -3 }, { 14643, 10, -4 } }, y { { 5173, 10, -4 }, { 20173, 10, -4 }, { -24827, 10, -4 }, { -4827, 10, -4 }, { 5173, 10, -4 }, { -9827, 10, -4 }, { -19827, 10, -4 }, { 10173, 10, -4 }, { 20173, 10, -4 }, { -9827, 10, -4 }, { 10173, 10, -4 }, { -448, 10, -3 }, { 25173, 10, -4 }, { -25173, 10, -4 }, { -19827, 10, -4 }, { -9619, 10, -4 }, { 25173, 10, -4 }, { -20035, 10, -4 }, { 7073, 10, -4 }, { -6727, 10, -4 }, { 172, 10, -3 }, { 31373, 10, -4 }, { 23273, 10, -4 }, { -31373, 10, -4 }, { -22927, 10, -4 }, { -6498, 10, -4 }, { 30543, 10, -4 }, { 28273, 10, -4 }, { 19804, 10, -4 }, { -23156, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 12, 14, 16 }, aid2 { 11, 13, 7, 15, 6, 10, 8, 11, 7, 12, 14, 9, 13, 15, 16, 18, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 411, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C07320000000000000000000000000000000000000003C40 80000000000000B1F000001E00100000000C08C19E043EC0F2C81000A803357754008280203102 2008D8A13864D80820F2C09591842008608200C8C9871889C09E80000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-methyl-3-(4-quinolyl)-1H-pyridin-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-methyl-3-(4-quinolinyl)-1H-pyridin-2-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-methyl-3-quinolin-4-yl-1H-pyridin-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-methyl-3-quinolin-4-yl-1H-pyridin-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-methyl-3-quinolin-4-yl-1H-pyridin-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-methyl-3-(4-quinolyl)-2-pyridone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C15H12N2O/c1-10-8-13(15(18)17-9-10)11-6-7-16-14-5 -3-2-4-12(11)14/h2-9H,1H3,(H,17,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZZQGQLCGTKLXHZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "236.094963011" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H12N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "236.27" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CNC(=O)C(=C1)C2=CC=NC3=CC=CC=C23" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CNC(=O)C(=C1)C2=CC=NC3=CC=CC=C23" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 42, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "236.094963011" } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }