PC-Compounds ::= { { id { id cid 54693395 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 12, 33, 10, 4, 5, 10, 8, 9, 6, 22, 23, 7, 24, 25, 8, 26, 27, 13, 12, 14, 11, 12, 16, 15, 28, 15, 29, 30, 17, 18, 19, 31, 20, 32, 21, 34, 21, 35, 36 }, order { single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 25369, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6045, 10, -3 }, { 6053, 10, -3 }, { 5151, 10, -3 }, { 42529, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 33758, 10, -4 }, { 25435, 10, -4 }, { 25301, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 66567, 10, -4 }, { 62496, 10, -4 }, { 62666, 10, -4 }, { 66631, 10, -4 }, { 475, 10, -2 }, { 55483, 10, -4 }, { 3356, 10, -3 }, { 20089, 10, -4 }, { 19871, 10, -4 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 4269, 10, -3 } }, y { { 2846, 10, -4 }, { 2846, 10, -4 }, { -12154, 10, -4 }, { -17154, 10, -4 }, { -17222, 10, -4 }, { -27638, 10, -4 }, { -32846, 10, -4 }, { -27569, 10, -4 }, { -12154, 10, -4 }, { -2154, 10, -4 }, { 2846, 10, -4 }, { -2154, 10, -4 }, { -32196, 10, -4 }, { -17101, 10, -4 }, { -27018, 10, -4 }, { 12846, 10, -4 }, { 17846, 10, -4 }, { 17846, 10, -4 }, { 27846, 10, -4 }, { 27846, 10, -4 }, { 32846, 10, -4 }, { -18236, 10, -4 }, { -11369, 10, -4 }, { -33459, 10, -4 }, { -2653, 10, -3 }, { -37575, 10, -4 }, { -37606, 10, -4 }, { -38393, 10, -4 }, { -13962, 10, -4 }, { -30011, 10, -4 }, { 14746, 10, -4 }, { 14746, 10, -4 }, { -254, 10, -4 }, { 30946, 10, -4 }, { 30946, 10, -4 }, { 39046, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 8, 9, 9, 10, 11, 13, 14, 16, 16, 17, 18, 19, 20 }, aid2 { 4, 10, 8, 9, 13, 12, 14, 11, 12, 15, 15, 17, 18, 19, 20, 21, 21 } } } } } }, 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 { 464, 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 2 }, { 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 1 }, { 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 '00000371C07A30000000000000000000000000000000000000003C60 81000000000000B14000001E00000800000C0CC1980430C0830002008802255250008200002120 00088801084CC8082632C0959184700866C601C8D90798C8E08E00000200000200000000040000 040000000000000000'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-hydroxy-3-phenyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7 ,9(13)-tetraen-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-hydroxy-3-phenyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7 ,9(13)-tetraen-2-one" }, { 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-hydroxy-3-phenyl-1-azatricyclo[7.3.1.05,13]tr ideca-3,5,7,9(13)-tetraen-2-one" }, { 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-hydroxy-3-phenyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7 ,9(13)-tetraen-2-one" }, { 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-oxidanyl-3-phenyl-1-azatricyclo[7.3.1.05,13]trideca-3,5, 7,9(13)-tetraen-2-one" }, { 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-hydroxy-3-phenyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7 ,9(13)-tetraen-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H15NO2/c20-17-14-10-4-8-13-9-5-11-19(16(13)14) 18(21)15(17)12-6-2-1-3-7-12/h1-4,6-8,10,20H,5,9,11H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "INBVAMUNWGDTRP-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 { 29, 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 "277.110278721" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H15NO2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "277.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC2=C3C(=CC=C2)C(=C(C(=O)N3C1)C4=CC=CC=C4)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC2=C3C(=CC=C2)C(=C(C(=O)N3C1)C4=CC=CC=C4)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 405, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "277.110278721" } }, count { heavy-atom 21, 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 } } }