PC-Compounds ::= { { id { id cid 54742344 }, 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, 36, 37, 38, 39, 40 }, element { o, o, o, o, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 25 }, aid2 { 10, 35, 11, 15, 38, 24, 7, 11, 12, 26, 8, 13, 10, 14, 10, 11, 15, 18, 19, 16, 27, 17, 28, 22, 17, 29, 30, 20, 31, 21, 32, 23, 33, 23, 34, 24, 36, 37, 25, 26, 39, 40 }, order { single, single, double, single, single, double, single, single, single, triple, single, double, single, double, double, single, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 3, lbottom 9, right 22, rtop 36, rbottom 24, parity opposite, type planar } }, 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, 36, 37, 38, 39, 40 }, conformers { { x { { 4666, 10, -3 }, { 61748, 10, -4 }, { 58328, 10, -4 }, { 68589, 10, -4 }, { 4666, 10, -3 }, { 97721, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 61748, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 71597, 10, -4 }, { 4666, 10, -3 }, { 75017, 10, -4 }, { 84865, 10, -4 }, { 91293, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 32631, 10, -4 }, { 6069, 10, -3 }, { 32631, 10, -4 }, { 6069, 10, -3 }, { 41291, 10, -4 }, { 75582, 10, -4 }, { 4666, 10, -3 }, { 62314, 10, -4 }, { 82744, 10, -4 }, { 90234, 10, -4 } }, y { { 26597, 10, -4 }, { -6064, 10, -4 }, { 28654, 10, -4 }, { 463, 10, -4 }, { -3403, 10, -4 }, { 21708, 10, -4 }, { 1597, 10, -4 }, { 11597, 10, -4 }, { 11597, 10, -4 }, { 16597, 10, -4 }, { 1597, 10, -4 }, { -13403, 10, -4 }, { -375, 10, -3 }, { 16943, 10, -4 }, { 19257, 10, -4 }, { 1388, 10, -4 }, { 11805, 10, -4 }, { -18403, 10, -4 }, { -18403, 10, -4 }, { -28403, 10, -4 }, { -28403, 10, -4 }, { 1752, 10, -3 }, { -33403, 10, -4 }, { 8124, 10, -4 }, { 6387, 10, -4 }, { 14048, 10, -4 }, { -995, 10, -3 }, { 23143, 10, -4 }, { -1732, 10, -4 }, { 14925, 10, -4 }, { -15303, 10, -4 }, { -15303, 10, -4 }, { -31503, 10, -4 }, { -31503, 10, -4 }, { 29697, 10, -4 }, { 2227, 10, -3 }, { -39603, 10, -4 }, { 33403, 10, -4 }, { 561, 10, -4 }, { 3287, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 8, 8, 9, 9, 12, 12, 13, 14, 16, 18, 19, 20, 21 }, aid2 { 7, 11, 8, 13, 10, 14, 10, 11, 18, 19, 16, 17, 17, 20, 21, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.12.21" }, 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 { 694, 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 5 }, { 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 4 }, { 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 '00000371C07B38000000000000000000000000000000000000003060 80000000000000814000001E00000800000C0C81980030C0830002009806A55250008200002122 00088801006CC808A666C0919184700866E401C8D90F90C0200E00000000000200000000000000 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 "(E)-5-hydroxy-5-(4-hydroxy-2-oxo-1-phenyl-3-quinolyl)-3-ox o-pent-4-enenitrile" }, { 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 "(E)-5-hydroxy-5-(4-hydroxy-2-oxo-1-phenyl-3-quinolinyl)-3- oxo-4-pentenenitrile" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-5-hydroxy-5-(4-hydroxy-2-oxo-1-phenylquinolin-3 -yl)-3-oxopent-4-enenitrile" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-5-hydroxy-5-(4-hydroxy-2-oxo-1-phenylquinolin-3-yl)-3- oxopent-4-enenitrile" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-5-oxidanyl-3-oxidanylidene-5-(4-oxidanyl-2-oxidanylide ne-1-phenyl-quinolin-3-yl)pent-4-enenitrile" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-5-hydroxy-5-(4-hydroxy-2-keto-1-phenyl-3-quinolyl)-3-k eto-pent-4-enenitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H14N2O4/c21-11-10-14(23)12-17(24)18-19(25)15-8 -4-5-9-16(15)22(20(18)26)13-6-2-1-3-7-13/h1-9,12,24-25H,10H2/b17-12+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LDRWHCUADZKODY-SFQUDFHCSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 24, 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 "346.09535693" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H14N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "346.3" }, { 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)N2C3=CC=CC=C3C(=C(C2=O)C(=CC(=O)CC#N)O)O" }, { 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)N2C3=CC=CC=C3C(=C(C2=O)/C(=C\C(=O)CC#N)/O)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 { 102, 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 "346.09535693" } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }