PC-Compounds ::= { { id { id cid 54708944 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28 }, aid2 { 8, 11, 43, 12, 6, 7, 8, 6, 12, 10, 13, 14, 9, 11, 12, 16, 17, 15, 18, 29, 19, 30, 22, 23, 20, 31, 21, 32, 24, 33, 24, 34, 25, 35, 25, 36, 26, 37, 27, 38, 39, 40, 28, 41, 28, 42, 44 }, order { double, single, single, double, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single } }, stereo { planar { left 9, ltop 8, lbottom 12, right 11, rtop 15, rbottom 2, 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, 41, 42, 43, 44 }, conformers { { x { { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 75252, 10, -4 }, { 89282, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 89282, 10, -4 }, { 103312, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 63301, 10, -4 }, { 103312, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 40611, 10, -4 }, { 14631, 10, -4 } }, y { { -155, 10, -3 }, { 2845, 10, -3 }, { 2845, 10, -3 }, { -155, 10, -3 }, { 1345, 10, -3 }, { 345, 10, -3 }, { -1155, 10, -3 }, { 345, 10, -3 }, { 1345, 10, -3 }, { -155, 10, -3 }, { 1845, 10, -3 }, { 1845, 10, -3 }, { -1655, 10, -3 }, { -1655, 10, -3 }, { 1345, 10, -3 }, { -1155, 10, -3 }, { 345, 10, -3 }, { -2655, 10, -3 }, { -2655, 10, -3 }, { -1655, 10, -3 }, { -155, 10, -3 }, { 1845, 10, -3 }, { 345, 10, -3 }, { -3155, 10, -3 }, { -1155, 10, -3 }, { 1345, 10, -3 }, { -155, 10, -3 }, { 345, 10, -3 }, { -1345, 10, -3 }, { -1345, 10, -3 }, { -1465, 10, -3 }, { 965, 10, -3 }, { -2965, 10, -3 }, { -2965, 10, -3 }, { -2275, 10, -3 }, { 155, 10, -3 }, { 2465, 10, -3 }, { 35, 10, -3 }, { -3775, 10, -3 }, { -1465, 10, -3 }, { 1655, 10, -3 }, { -775, 10, -3 }, { 3155, 10, -3 }, { 35, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 10, 10, 13, 14, 15, 15, 16, 17, 18, 19, 20, 21, 22, 23, 26, 27 }, aid2 { 13, 14, 16, 17, 18, 19, 22, 23, 20, 21, 24, 24, 25, 25, 26, 27, 28, 28 } } } } } }, 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 { 663, 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 1 }, { 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 3 }, { 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 '00000371E07B30000000000000000000000000000000000000003060 C1000000000000015000001E00000800000C0C81980031C083000200A802277274008200012122 00098801206CD80826AAC8D99184700864C401C8D90790C0200E00000000000000000000000000 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 "(5E)-5-[hydroxy(phenyl)methylene]-1,2-diphenyl-pyrimidine- 4,6-dione" }, { 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 "(5E)-5-[hydroxy(phenyl)methylidene]-1,2-diphenylpyrimidine -4,6-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5E)-5-[hydroxy(phenyl)methylidene]-1,2-diphenylpyr imidine-4,6-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5E)-5-[hydroxy(phenyl)methylidene]-1,2-diphenylpyrimidine -4,6-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5E)-5-[oxidanyl(phenyl)methylidene]-1,2-diphenyl-pyrimidi ne-4,6-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5E)-5-[hydroxy(phenyl)methylene]-1,2-diphenyl-pyrimidine- 4,6-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C23H16N2O3/c26-20(16-10-4-1-5-11-16)19-22(27)24-2 1(17-12-6-2-7-13-17)25(23(19)28)18-14-8-3-9-15-18/h1-15,26H/b20-19+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FMIYIDKQEWNYCF-FMQUCBEESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 46, 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 "368.11609238" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H16N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "368.4" }, { 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)C2=NC(=O)C(=C(C3=CC=CC=C3)O)C(=O)N2C4=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 "C1=CC=C(C=C1)C2=NC(=O)/C(=C(/C3=CC=CC=C3)\O)/C(=O)N2C4=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 { 7, 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 "368.11609238" } }, count { heavy-atom 28, 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 } } }