PC-Compounds ::= { { id { id cid 54725345 }, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, 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, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 33, 34, 34, 34 }, aid2 { 11, 54, 12, 55, 13, 14, 13, 17, 23, 14, 18, 24, 8, 9, 10, 35, 11, 13, 12, 14, 19, 20, 15, 16, 17, 21, 18, 22, 25, 26, 27, 36, 28, 37, 30, 38, 31, 39, 40, 41, 42, 43, 44, 45, 32, 46, 33, 47, 29, 48, 29, 49, 34, 32, 50, 33, 51, 52, 53, 56, 57, 58 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 4666, 10, -3 }, { 81301, 10, -4 }, { 58741, 10, -4 }, { 69221, 10, -4 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 38, 10, -1 }, { 89962, 10, -4 }, { 38, 10, -1 }, { 89962, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 29061, 10, -4 }, { 98901, 10, -4 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 29061, 10, -4 }, { 98901, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 107962, 10, -4 }, { 2, 10, 0 }, { 107962, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 29132, 10, -4 }, { 98829, 10, -4 }, { 4046, 10, -3 }, { 4666, 10, -3 }, { 5286, 10, -3 }, { 75101, 10, -4 }, { 81301, 10, -4 }, { 87501, 10, -4 }, { 29132, 10, -4 }, { 98829, 10, -4 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 14643, 10, -4 }, { 113319, 10, -4 }, { 14643, 10, -4 }, { 113319, 10, -4 }, { 41291, 10, -4 }, { 86671, 10, -4 }, { 70181, 10, -4 }, { 63981, 10, -4 }, { 57781, 10, -4 } }, y { { 5, 10, -1 }, { 5, 10, -1 }, { -29397, 10, -4 }, { -29397, 10, -4 }, { -25, 10, -1 }, { -25, 10, -1 }, { -5, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { -2, 10, 0 }, { -2, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { -4653, 10, -4 }, { -4653, 10, -4 }, { -35, 10, -1 }, { -35, 10, -1 }, { -25347, 10, -4 }, { -25347, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { -9792, 10, -4 }, { -9792, 10, -4 }, { -20208, 10, -4 }, { -20208, 10, -4 }, { 35, 10, -1 }, { -112, 10, -2 }, { 69, 10, -2 }, { 69, 10, -2 }, { 1546, 10, -4 }, { 1546, 10, -4 }, { -35, 10, -1 }, { -412, 10, -2 }, { -35, 10, -1 }, { -35, 10, -1 }, { -412, 10, -2 }, { -35, 10, -1 }, { -31546, 10, -4 }, { -31546, 10, -4 }, { 231, 10, -2 }, { 231, 10, -2 }, { -6671, 10, -4 }, { -6671, 10, -4 }, { -23329, 10, -4 }, { -23329, 10, -4 }, { 81, 10, -2 }, { 81, 10, -2 }, { 35, 10, -1 }, { 412, 10, -2 }, { 35, 10, -1 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 8, 8, 9, 9, 10, 10, 11, 12, 15, 15, 16, 16, 17, 18, 19, 20, 21, 22, 25, 26, 27, 28, 30, 31 }, aid2 { 13, 17, 14, 18, 11, 13, 12, 14, 19, 20, 15, 16, 17, 21, 18, 22, 25, 26, 27, 28, 30, 31, 32, 33, 29, 29, 32, 33 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 838, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07B38000000000000000000000000000000000000003060 C1020000000000815000001E00000800000D0C81980432C0830002008802255250008200002122 00088801086CC8082632C0919184700866C601C8D90798CBE08EC0000000000200008000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-hydroxy-3-[(4-hydroxy-1-methyl-2-oxo-3-quinolyl)-(p-toly l)methyl]-1-methyl-quinolin-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-hydroxy-3-[(4-hydroxy-1-methyl-2-oxo-3-quinolinyl)-(4-me thylphenyl)methyl]-1-methyl-2-quinolinone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-hydroxy-3-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-me thylphenyl)methyl]-1-methylquinolin-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-hydroxy-3-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-(4-me thylphenyl)methyl]-1-methylquinolin-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-methyl-3-[(1-methyl-4-oxidanyl-2-oxidanylidene-quinolin- 3-yl)-(4-methylphenyl)methyl]-4-oxidanyl-quinolin-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-hydroxy-3-[(4-hydroxy-2-keto-1-methyl-3-quinolyl)-(p-tol yl)methyl]-1-methyl-carbostyril" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C28H24N2O4/c1-16-12-14-17(15-13-16)22(23-25(31)18 -8-4-6-10-20(18)29(2)27(23)33)24-26(32)19-9-5-7-11-21(19)30(3)28(24)34/h4-15,2 2,31-32H,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GWHCQOGVYFECLR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 36, 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 "452.17360725" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H24N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)C(C2=C(C3=CC=CC=C3N(C2=O)C)O)C4=C(C5=CC=CC=C 5N(C4=O)C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)C(C2=C(C3=CC=CC=C3N(C2=O)C)O)C4=C(C5=CC=CC=C 5N(C4=O)C)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 811, 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 "452.17360725" } }, count { heavy-atom 34, 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 } } }