PC-Compounds ::= { { id { id cid 163844 }, 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 }, element { o, o, n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 14, 14, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 23, 23 }, aid2 { 15, 22, 23, 4, 13, 34, 15, 17, 12, 16, 7, 12, 13, 8, 24, 25, 9, 26, 27, 10, 28, 29, 11, 30, 31, 12, 32, 33, 14, 15, 16, 35, 18, 19, 20, 36, 21, 37, 22, 38, 22, 39, 40, 41, 42 }, order { double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 75982, 10, -4 }, { 82145, 10, -4 }, { 52258, 10, -4 }, { 62145, 10, -4 }, { 50166, 10, -4 }, { 41506, 10, -4 }, { 33797, 10, -4 }, { 24244, 10, -4 }, { 2, 10, 0 }, { 24244, 10, -4 }, { 33797, 10, -4 }, { 41506, 10, -4 }, { 50166, 10, -4 }, { 58826, 10, -4 }, { 66196, 10, -4 }, { 58826, 10, -4 }, { 67145, 10, -4 }, { 77145, 10, -4 }, { 62145, 10, -4 }, { 82145, 10, -4 }, { 67145, 10, -4 }, { 77145, 10, -4 }, { 92145, 10, -4 }, { 31079, 10, -4 }, { 38622, 10, -4 }, { 18196, 10, -4 }, { 24224, 10, -4 }, { 15151, 10, -4 }, { 15151, 10, -4 }, { 24224, 10, -4 }, { 18196, 10, -4 }, { 38622, 10, -4 }, { 31079, 10, -4 }, { 48118, 10, -4 }, { 64196, 10, -4 }, { 80245, 10, -4 }, { 55945, 10, -4 }, { 88345, 10, -4 }, { 64045, 10, -4 }, { 92145, 10, -4 }, { 98345, 10, -4 }, { 92145, 10, -4 } }, y { { 12554, 10, -4 }, { -33227, 10, -4 }, { 2445, 10, -4 }, { 1414, 10, -4 }, { 32163, 10, -4 }, { 17163, 10, -4 }, { 111, 10, -2 }, { 13321, 10, -4 }, { 22163, 10, -4 }, { 31006, 10, -4 }, { 33227, 10, -4 }, { 27163, 10, -4 }, { 12163, 10, -4 }, { 17163, 10, -4 }, { 10492, 10, -4 }, { 27163, 10, -4 }, { -7246, 10, -4 }, { -7246, 10, -4 }, { -15906, 10, -4 }, { -15906, 10, -4 }, { -24566, 10, -4 }, { -24566, 10, -4 }, { -33227, 10, -4 }, { 5527, 10, -4 }, { 7206, 10, -4 }, { 11955, 10, -4 }, { 7121, 10, -4 }, { 26027, 10, -4 }, { 183, 10, -2 }, { 37206, 10, -4 }, { 32372, 10, -4 }, { 3712, 10, -3 }, { 38799, 10, -4 }, { -217, 10, -3 }, { 30263, 10, -4 }, { -1876, 10, -4 }, { -15906, 10, -4 }, { -15906, 10, -4 }, { -29936, 10, -4 }, { -39427, 10, -4 }, { -33227, 10, -4 }, { -27027, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 5, 5, 6, 6, 13, 14, 14, 17, 17, 18, 19, 20, 21 }, aid2 { 4, 13, 15, 12, 16, 12, 13, 14, 15, 16, 18, 19, 20, 21, 22, 22 } } } } } }, 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 { 436, 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 2 }, { 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 '00000371E07B30000000000000000000000000000001600000003C40 0000060000005801C000001E00180000000C0CC19E063EC6926A1400A80335775400828C203522 201AF8213E6CD80C267AC4F5DB8435A864C411C8E9C7B8C9C09E00400000000000000080000000 000000000000000000'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-methoxyphenyl)-3,4,8-triazatricyclo[7.5.0.02,6]tetrad eca-1,6,8-trien-5-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-(4-methoxyphenyl)-3,4,8-triazatricyclo[7.5.0.02,6]tetrad eca-1,6,8-trien-5-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-(4-methoxyphenyl)-3,4,8-triazatricyclo[7.5.0.02,6]tetradeca-1,6,8-trien-5-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-(4-methoxyphenyl)-3,4,8-triazatricyclo[7.5.0.02,6]tetrad eca-1,6,8-trien-5-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-(4-methoxyphenyl)-3,4,8-triazatricyclo[7.5.0.02,6]tetrad eca-1,6,8-trien-5-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-(4-methoxyphenyl)-3,4,8-triazatricyclo[7.5.0.02,6]tetrad eca-1,6,8-trien-5-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/C18H19N3O2/c1-23-13-9-7-12(8-10-13)21-18(22)15-11 -19-16-6-4-2-3-5-14(16)17(15)20-21/h7-11,20H,2-6H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UBLXQFIFWUEVGJ-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 "309.147726857" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H19N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "309.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)N2C(=O)C3=CN=C4CCCCCC4=C3N2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)N2C(=O)C3=CN=C4CCCCCC4=C3N2" }, { 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 { 545, 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 "309.147726857" } }, count { heavy-atom 23, 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 } } }