PC-Compounds ::= { { id { id cid 11459769 }, 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, 31, 32, 33, 34, 35 }, element { o, o, n, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 14, 35, 20, 6, 7, 24, 5, 8, 9, 6, 10, 12, 8, 11, 21, 13, 22, 23, 14, 25, 16, 17, 15, 26, 27, 28, 29, 15, 30, 18, 31, 19, 32, 20, 33, 20, 34 }, order { single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, 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, 31, 32, 33, 34, 35 }, conformers { { x { { 25381, 10, -4 }, { 103984, 10, -4 }, { 60682, 10, -4 }, { 60682, 10, -4 }, { 52022, 10, -4 }, { 52022, 10, -4 }, { 69343, 10, -4 }, { 69343, 10, -4 }, { 60682, 10, -4 }, { 43083, 10, -4 }, { 78003, 10, -4 }, { 43083, 10, -4 }, { 69343, 10, -4 }, { 34022, 10, -4 }, { 34022, 10, -4 }, { 78003, 10, -4 }, { 86663, 10, -4 }, { 86663, 10, -4 }, { 95323, 10, -4 }, { 95323, 10, -4 }, { 74712, 10, -4 }, { 58562, 10, -4 }, { 54577, 10, -4 }, { 60682, 10, -4 }, { 43154, 10, -4 }, { 43154, 10, -4 }, { 72443, 10, -4 }, { 74712, 10, -4 }, { 66243, 10, -4 }, { 28665, 10, -4 }, { 72634, 10, -4 }, { 86663, 10, -4 }, { 86663, 10, -4 }, { 100693, 10, -4 }, { 2, 10, 0 } }, y { { 10241, 10, -4 }, { -25, 10, -1 }, { -1, 10, 0 }, { 1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { 10347, 10, -4 }, { -1, 10, 0 }, { -10347, 10, -4 }, { 25, 10, -1 }, { 5208, 10, -4 }, { -5208, 10, -4 }, { -2, 10, 0 }, { -5, 10, -1 }, { -25, 10, -1 }, { -1, 10, 0 }, { -2, 10, 0 }, { 81, 10, -2 }, { 25826, 10, -4 }, { 18923, 10, -4 }, { -162, 10, -2 }, { 16546, 10, -4 }, { -16546, 10, -4 }, { 19631, 10, -4 }, { 281, 10, -2 }, { 30369, 10, -4 }, { -8329, 10, -4 }, { -231, 10, -2 }, { 12, 10, -2 }, { -312, 10, -2 }, { -69, 10, -2 }, { 7162, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 10, 12, 14 }, aid2 { 6, 10, 12, 14, 15, 15 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 521, 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 3 }, { 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 '00000371C07A30000000000000000000000000000000000000003040 80000000000000810000001E00100800000C0C81980032C682C002008802A45240008200002122 00088800066CC8082622C2919384700864D011C8D987B0C0B00E00400100000200000080020000 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 "4-(4-ethyl-6-hydroxy-1H-quinolin-2-ylidene)cyclohexa-2,5-d ien-1-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 "4-(4-ethyl-6-hydroxy-1H-quinolin-2-ylidene)-1-cyclohexa-2, 5-dienone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(4-ethyl-6-hydroxy-1H-quinolin-2-ylidene)cyclohex a-2,5-dien-1-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(4-ethyl-6-hydroxy-1H-quinolin-2-ylidene)cyclohexa-2,5-d ien-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(4-ethyl-6-oxidanyl-1H-quinolin-2-ylidene)cyclohexa-2,5- dien-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(4-ethyl-6-hydroxy-1H-quinolin-2-ylidene)cyclohexa-2,5-d ien-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H15NO2/c1-2-11-9-17(12-3-5-13(19)6-4-12)18-16- 8-7-14(20)10-15(11)16/h3-10,18,20H,2H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RPMIHSCKDLJFGD-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 { 29, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "265.110278721" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H15NO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "265.31" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1=CC(=C2C=CC(=O)C=C2)NC3=C1C=C(C=C3)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1=CC(=C2C=CC(=O)C=C2)NC3=C1C=C(C=C3)O" }, { 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 "265.110278721" } }, count { heavy-atom 20, 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 } } }