PC-Compounds ::= { { id { id cid 66491876 }, 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 }, element { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 10, 10, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 20, 26, 12, 9, 11, 28, 11, 14, 30, 9, 15, 11, 12, 8, 9, 12, 10, 13, 16, 17, 15, 29, 18, 19, 31, 21, 32, 22, 33, 23, 34, 24, 35, 23, 24, 25, 36, 25, 37, 38, 39, 40, 27, 41, 42, 43, 44, 45 }, order { single, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 98622, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 38, 10, -1 }, { 29176, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 2, 10, 0 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 37894, 10, -4 }, { 20574, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 38009, 10, -4 }, { 2069, 10, -3 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 29408, 10, -4 }, { 107282, 10, -4 }, { 115942, 10, -4 }, { 4666, 10, -3 }, { 14643, 10, -4 }, { 63981, 10, -4 }, { 14643, 10, -4 }, { 43227, 10, -4 }, { 1517, 10, -3 }, { 67272, 10, -4 }, { 81301, 10, -4 }, { 43414, 10, -4 }, { 15357, 10, -4 }, { 81301, 10, -4 }, { 95331, 10, -4 }, { 29479, 10, -4 }, { 103297, 10, -4 }, { 111267, 10, -4 }, { 119042, 10, -4 }, { 121312, 10, -4 }, { 112842, 10, -4 } }, y { { -2072, 10, -4 }, { 7928, 10, -4 }, { -22072, 10, -4 }, { -22072, 10, -4 }, { -22419, 10, -4 }, { -7072, 10, -4 }, { -7072, 10, -4 }, { -1726, 10, -4 }, { -17072, 10, -4 }, { 8274, 10, -4 }, { -17072, 10, -4 }, { -2072, 10, -4 }, { -6864, 10, -4 }, { -17072, 10, -4 }, { -1728, 10, -3 }, { 13173, 10, -4 }, { 13373, 10, -4 }, { -7072, 10, -4 }, { -22072, 10, -4 }, { -7072, 10, -4 }, { 23172, 10, -4 }, { 23373, 10, -4 }, { -2072, 10, -4 }, { -17072, 10, -4 }, { 28272, 10, -4 }, { -7072, 10, -4 }, { -2072, 10, -4 }, { -28272, 10, -4 }, { -3743, 10, -4 }, { -28272, 10, -4 }, { -20401, 10, -4 }, { 10011, 10, -4 }, { 10336, 10, -4 }, { -3972, 10, -4 }, { -28272, 10, -4 }, { 2621, 10, -3 }, { 26535, 10, -4 }, { 4128, 10, -4 }, { -20172, 10, -4 }, { 34472, 10, -4 }, { -11822, 10, -4 }, { -11822, 10, -4 }, { -7442, 10, -4 }, { 1028, 10, -4 }, { 3297, 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 { 3, 3, 5, 5, 6, 6, 7, 7, 7, 8, 10, 10, 13, 14, 14, 16, 17, 18, 19, 20, 20, 21, 22 }, aid2 { 9, 11, 9, 15, 11, 12, 8, 9, 12, 13, 16, 17, 15, 18, 19, 21, 22, 23, 24, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 538, 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 5 }, { 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 '00000371E07BB0000000000000000000000000000000000000003C60 8100000000000081D000001E00100000000C0CE19A063FF692C81400A802377774008288293522 2009D8213E6CD88C267AC4FD9B8639A8ECD013C8E967B8C9C08E80400000000000000080000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(4-ethoxyanilino)-5-phenyl-1H-pyrido[2,3-d]pyrimidin-4-o ne" }, { 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 "2-(4-ethoxyanilino)-5-phenyl-1H-pyrido[2,3-d]pyrimidin-4-o ne" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(4-ethoxyanilino)-5-phenyl-1H-pyrido[2,3-d]pyrimi din-4-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(4-ethoxyanilino)-5-phenyl-1H-pyrido[2,3-d]pyrimidin-4-o ne" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[(4-ethoxyphenyl)amino]-5-phenyl-1H-pyrido[2,3-d]pyrimid in-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-phenyl-2-(p-phenetidino)-1H-pyrido[2,3-d]pyrimidin-4-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/C21H18N4O2/c1-2-27-16-10-8-15(9-11-16)23-21-24-19 -18(20(26)25-21)17(12-13-22-19)14-6-4-3-5-7-14/h3-13H,2H2,1H3,(H2,22,23,24,25, 26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "UVNUDEJZUGYKMT-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 { 33, 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 "358.14297583" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H18N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "358.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC1=CC=C(C=C1)NC2=NC(=O)C3=C(C=CN=C3N2)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC1=CC=C(C=C1)NC2=NC(=O)C3=C(C=CN=C3N2)C4=CC=CC=C4" }, { 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 { 756, 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 "358.14297583" } }, count { heavy-atom 27, 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 } } }