PC-Compounds ::= { { id { id cid 46395240 }, 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, 7, 8, 8, 9, 9, 9, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 31 }, aid2 { 10, 24, 30, 31, 7, 8, 10, 11, 12, 24, 25, 47, 9, 32, 33, 11, 14, 16, 34, 35, 12, 15, 13, 18, 19, 17, 36, 20, 37, 38, 39, 40, 20, 41, 22, 42, 23, 43, 44, 22, 23, 24, 45, 46, 26, 27, 28, 48, 29, 49, 30, 50, 30, 51, 52, 53, 54 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, 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 }, { 124603, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 38, 10, -1 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 115942, 10, -4 }, { 115942, 10, -4 }, { 124603, 10, -4 }, { 48781, 10, -4 }, { 52766, 10, -4 }, { 3588, 10, -3 }, { 31894, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 318, 10, -2 }, { 38, 10, -1 }, { 442, 10, -2 }, { 14643, 10, -4 }, { 58612, 10, -4 }, { 72641, 10, -4 }, { 14643, 10, -4 }, { 72641, 10, -4 }, { 86671, 10, -4 }, { 84592, 10, -4 }, { 93252, 10, -4 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 121312, 10, -4 }, { 130803, 10, -4 }, { 124603, 10, -4 }, { 118403, 10, -4 } }, y { { -25, 10, -1 }, { 5, 10, -1 }, { 4, 10, 0 }, { -25, 10, -1 }, { -5, 10, -1 }, { 2, 10, 0 }, { -35, 10, -1 }, { -2, 10, 0 }, { -4, 10, 0 }, { -2, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { -5, 10, -1 }, { -25347, 10, -4 }, { -4653, 10, -4 }, { -5, 10, 0 }, { -20208, 10, -4 }, { 5, 10, -1 }, { -1, 10, 0 }, { -9792, 10, -4 }, { 5, 10, -1 }, { 1, 10, 0 }, { -5, 10, -1 }, { 1, 10, 0 }, { 25, 10, -1 }, { 35, 10, -1 }, { 2, 10, 0 }, { 4, 10, 0 }, { 25, 10, -1 }, { 35, 10, -1 }, { 5, 10, 0 }, { -40826, 10, -4 }, { -33923, 10, -4 }, { -34174, 10, -4 }, { -41077, 10, -4 }, { -31546, 10, -4 }, { 1546, 10, -4 }, { -5, 10, 0 }, { -562, 10, -2 }, { -5, 10, 0 }, { -23329, 10, -4 }, { 81, 10, -2 }, { -162, 10, -2 }, { -6671, 10, -4 }, { 162, 10, -2 }, { -81, 10, -2 }, { 231, 10, -2 }, { 381, 10, -2 }, { 138, 10, -2 }, { 462, 10, -2 }, { 219, 10, -2 }, { 5, 10, 0 }, { 562, 10, -2 }, { 5, 10, 0 } }, 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, 8, 8, 10, 11, 13, 13, 14, 15, 17, 18, 19, 21, 21, 25, 25, 26, 27, 28, 29 }, aid2 { 8, 10, 11, 12, 11, 14, 12, 15, 18, 19, 17, 20, 20, 22, 23, 22, 23, 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 000888012E7CD80C66B2C4B59B94312864D611C8E987B8C8C08E40400000000000208080000000 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 "N-(4-methoxyphenyl)-4-(3-oxo-4-propyl-quinoxalin-2-yl)benz amide" }, { 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 "N-(4-methoxyphenyl)-4-(3-oxo-4-propyl-2-quinoxalinyl)benza mide" }, { 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 "N-(4-methoxyphenyl)-4-(3-oxo-4-propylquinoxalin-2-y l)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 "N-(4-methoxyphenyl)-4-(3-oxo-4-propylquinoxalin-2-yl)benza mide" }, { 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 "N-(4-methoxyphenyl)-4-(3-oxidanylidene-4-propyl-quinoxalin -2-yl)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-(3-keto-4-propyl-quinoxalin-2-yl)-N-(4-methoxyphenyl)ben zamide" }, { 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/c1-3-16-28-22-7-5-4-6-21(22)27-23(25(2 8)30)17-8-10-18(11-9-17)24(29)26-19-12-14-20(31-2)15-13-19/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 "ZMCFHXCCBDPJAY-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 { 42, 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 "CCCN1C2=CC=CC=C2N=C(C1=O)C3=CC=C(C=C3)C(=O)NC4=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 "CCCN1C2=CC=CC=C2N=C(C1=O)C3=CC=C(C=C3)C(=O)NC4=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 } } }