PC-Compounds ::= { { id { id cid 66748202 }, 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 { co, o, o, 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 } }, bonds { aid1 { 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19 }, aid2 { 8, 29, 10, 7, 10, 20, 7, 8, 11, 8, 9, 10, 12, 13, 14, 15, 21, 16, 22, 17, 23, 18, 24, 16, 25, 26, 19, 27, 19, 28, 30 }, order { single, single, double, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, 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 { { 33488, 10, -4 }, { 32018, 10, -4 }, { 49338, 10, -4 }, { 32018, 10, -4 }, { 23358, 10, -4 }, { 40678, 10, -4 }, { 23358, 10, -4 }, { 32018, 10, -4 }, { 49338, 10, -4 }, { 40678, 10, -4 }, { 14418, 10, -4 }, { 14418, 10, -4 }, { 57998, 10, -4 }, { 49338, 10, -4 }, { 5357, 10, -4 }, { 5357, 10, -4 }, { 66659, 10, -4 }, { 57998, 10, -4 }, { 66659, 10, -4 }, { 32018, 10, -4 }, { 1449, 10, -3 }, { 1449, 10, -3 }, { 57998, 10, -4 }, { 43969, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 72028, 10, -4 }, { 57998, 10, -4 }, { 26648, 10, -4 }, { 72028, 10, -4 } }, y { { 0, 10, 0 }, { 61806, 10, -4 }, { 31806, 10, -4 }, { 31806, 10, -4 }, { 46806, 10, -4 }, { 46806, 10, -4 }, { 36806, 10, -4 }, { 51806, 10, -4 }, { 51806, 10, -4 }, { 36806, 10, -4 }, { 52153, 10, -4 }, { 3146, 10, -3 }, { 46806, 10, -4 }, { 61806, 10, -4 }, { 47014, 10, -4 }, { 36598, 10, -4 }, { 51806, 10, -4 }, { 66806, 10, -4 }, { 61806, 10, -4 }, { 25606, 10, -4 }, { 58353, 10, -4 }, { 2526, 10, -3 }, { 40606, 10, -4 }, { 64906, 10, -4 }, { 50135, 10, -4 }, { 33478, 10, -4 }, { 48706, 10, -4 }, { 73006, 10, -4 }, { 64906, 10, -4 }, { 64906, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 5, 6, 6, 7, 9, 9, 11, 12, 13, 14, 15, 17, 18 }, aid2 { 7, 10, 7, 8, 11, 8, 10, 12, 13, 14, 15, 16, 17, 18, 16, 19, 19 } } } } } }, 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 { 369, 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 2 }, { 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 '00000371C07230000000001000000000000000000000000000003060 80000000000000814000001E00100800000C0C81980030C082C002008802255250008200002122 00088801006CC8082632C0959184700866D401C8D90798C8A08E00000000000200000000000000 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 "cobalt;4-hydroxy-3-phenyl-1H-quinolin-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 "cobalt;4-hydroxy-3-phenyl-1H-quinolin-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 "cobalt;4-hydroxy-3-phenyl-1H-quinolin-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 "cobalt;4-hydroxy-3-phenyl-1H-quinolin-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 "cobalt;4-oxidanyl-3-phenyl-1H-quinolin-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 "cobalt;4-hydroxy-3-phenyl-carbostyril" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C15H11NO2.Co/c17-14-11-8-4-5-9-12(11)16-15(18)13( 14)10-6-2-1-3-7-10;/h1-9H,(H2,16,17,18);" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JYESTNZJOQJLCR-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "296.012172" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H11CoNO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "296.19" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)C2=C(C3=CC=CC=C3NC2=O)O.[Co]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)C2=C(C3=CC=CC=C3NC2=O)O.[Co]" }, { 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 { 493, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "296.012172" } }, count { heavy-atom 19, 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 2, tautomers -1 } } }