PC-Compounds ::= { { id { id cid 46395208 }, 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 }, element { o, o, o, n, 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 22, 23, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 31 }, aid2 { 11, 24, 30, 31, 7, 8, 11, 9, 10, 23, 24, 47, 10, 13, 15, 32, 33, 11, 12, 14, 16, 17, 19, 34, 22, 35, 36, 37, 38, 20, 39, 21, 40, 20, 21, 24, 22, 41, 42, 43, 44, 25, 45, 46, 26, 27, 28, 48, 29, 49, 30, 50, 30, 51, 52, 53, 54 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 63981, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 89962, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 38, 10, -1 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 107282, 10, -4 }, { 89962, 10, -4 }, { 107282, 10, -4 }, { 98622, 10, -4 }, { 107282, 10, -4 }, { 48781, 10, -4 }, { 52766, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 349, 10, -2 }, { 32631, 10, -4 }, { 411, 10, -2 }, { 72641, 10, -4 }, { 58612, 10, -4 }, { 14643, 10, -4 }, { 86671, 10, -4 }, { 72641, 10, -4 }, { 14643, 10, -4 }, { 100742, 10, -4 }, { 104728, 10, -4 }, { 84592, 10, -4 }, { 84592, 10, -4 }, { 112651, 10, -4 }, { 84592, 10, -4 }, { 112651, 10, -4 }, { 110382, 10, -4 }, { 112651, 10, -4 }, { 104182, 10, -4 } }, y { { -4, 10, 0 }, { -1, 10, 0 }, { 5, 10, 0 }, { -4, 10, 0 }, { -2, 10, 0 }, { 5, 10, -1 }, { -35, 10, -1 }, { -5, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { -35, 10, -1 }, { -2, 10, 0 }, { -40347, 10, -4 }, { -19653, 10, -4 }, { -55, 10, -1 }, { -25, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { -35208, 10, -4 }, { -2, 10, 0 }, { -5, 10, -1 }, { -24792, 10, -4 }, { 1, 10, 0 }, { -5, 10, -1 }, { 2, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { 55, 10, -1 }, { -55826, 10, -4 }, { -48923, 10, -4 }, { -46546, 10, -4 }, { -13454, 10, -4 }, { -49631, 10, -4 }, { -581, 10, -2 }, { -60369, 10, -4 }, { -312, 10, -2 }, { -69, 10, -2 }, { -38329, 10, -4 }, { -231, 10, -2 }, { 12, 10, -2 }, { -21671, 10, -4 }, { 4174, 10, -4 }, { 11077, 10, -4 }, { 81, 10, -2 }, { 219, 10, -2 }, { 219, 10, -2 }, { 381, 10, -2 }, { 381, 10, -2 }, { 49631, 10, -4 }, { 581, 10, -2 }, { 60369, 10, -4 } }, 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 }, aid1 { 4, 4, 5, 5, 7, 7, 9, 10, 12, 12, 13, 14, 16, 17, 18, 18, 19, 25, 25, 26, 27, 28, 29 }, aid2 { 7, 11, 9, 10, 10, 13, 11, 14, 16, 17, 19, 22, 20, 21, 20, 21, 22, 26, 27, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 663, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 6 }, { 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 "2021.10.14" }, value binary '00000371E07B30000000000000000000000000000000000000003060 C1000000000000815000001E00100000000C0CC1980632C683C00400A803257254008208002522 000888812E7CD80C66B2C4B59B94312864C611C8E98798D8C28E6000000000000020C000000000 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(4-ethyl-3-oxo-quinoxalin-2-yl)-N-[(4-methoxyphenyl)meth yl]benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(4-ethyl-3-oxo-2-quinoxalinyl)-N-[(4-methoxyphenyl)methy l]benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(4-ethyl-3-oxoquinoxalin-2-yl)-N-[(4-methoxypheny l)methyl]benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(4-ethyl-3-oxoquinoxalin-2-yl)-N-[(4-methoxyphenyl)methy l]benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(4-ethyl-3-oxidanylidene-quinoxalin-2-yl)-N-[(4-methoxyp henyl)methyl]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(4-ethyl-3-keto-quinoxalin-2-yl)-N-p-anisyl-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H23N3O3/c1-3-28-22-7-5-4-6-21(22)27-23(25(28)3 0)18-10-12-19(13-11-18)24(29)26-16-17-8-14-20(31-2)15-9-17/h4-15H,3,16H2,1-2H3 ,(H,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IHBWGZIDOBEOLC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 36, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "413.17394160" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H23N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "413.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1C2=CC=CC=C2N=C(C1=O)C3=CC=C(C=C3)C(=O)NCC4=CC=C(C=C4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1C2=CC=CC=C2N=C(C1=O)C3=CC=C(C=C3)C(=O)NCC4=CC=C(C=C4)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 71, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "413.17394160" } }, count { heavy-atom 31, 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 } } }