PC-Compounds ::= { { id { id cid 392274 }, 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 }, element { o, 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 }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 7, 4, 6, 8, 5, 6, 11, 5, 7, 9, 10, 16, 12, 22, 14, 23, 13, 24, 15, 25, 13, 26, 27, 15, 28, 29, 17, 18, 19, 30, 20, 31, 21, 32, 21, 33, 34 }, order { double, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, single, 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 }, conformers { { x { { 36613, 10, -4 }, { 37183, 10, -4 }, { 50274, 10, -4 }, { 45274, 10, -4 }, { 53364, 10, -4 }, { 40274, 10, -4 }, { 45274, 10, -4 }, { 27029, 10, -4 }, { 63518, 10, -4 }, { 33424, 10, -4 }, { 57123, 10, -4 }, { 2, 10, 0 }, { 23219, 10, -4 }, { 70547, 10, -4 }, { 67328, 10, -4 }, { 53934, 10, -4 }, { 62594, 10, -4 }, { 53934, 10, -4 }, { 71254, 10, -4 }, { 62594, 10, -4 }, { 71254, 10, -4 }, { 25182, 10, -4 }, { 65365, 10, -4 }, { 35408, 10, -4 }, { 55139, 10, -4 }, { 1394, 10, -3 }, { 19088, 10, -4 }, { 76607, 10, -4 }, { 71459, 10, -4 }, { 62594, 10, -4 }, { 48564, 10, -4 }, { 76624, 10, -4 }, { 62594, 10, -4 }, { 76624, 10, -4 } }, y { { 11618, 10, -4 }, { -926, 10, -3 }, { -1877, 10, -3 }, { -3382, 10, -4 }, { -926, 10, -3 }, { -1877, 10, -3 }, { 6618, 10, -4 }, { -6937, 10, -4 }, { -6937, 10, -4 }, { -26618, 10, -4 }, { -26618, 10, -4 }, { -14624, 10, -4 }, { -24531, 10, -4 }, { -14624, 10, -4 }, { -24531, 10, -4 }, { 11618, 10, -4 }, { 6618, 10, -4 }, { 21618, 10, -4 }, { 11618, 10, -4 }, { 26618, 10, -4 }, { 21618, 10, -4 }, { -1019, 10, -4 }, { -1019, 10, -4 }, { -32492, 10, -4 }, { -32492, 10, -4 }, { -13312, 10, -4 }, { -29154, 10, -4 }, { -13312, 10, -4 }, { -29154, 10, -4 }, { 418, 10, -4 }, { 24718, 10, -4 }, { 8518, 10, -4 }, { 32818, 10, -4 }, { 24718, 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 }, aid1 { 2, 2, 2, 3, 3, 3, 4, 5, 6, 8, 9, 10, 11, 12, 14, 16, 16, 17, 18, 19, 20 }, aid2 { 4, 6, 8, 5, 6, 11, 5, 9, 10, 12, 14, 13, 15, 13, 15, 17, 18, 19, 20, 21, 21 } } } } } }, charge 1, 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 { 391, 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 1 }, { 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 0 }, { 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 '00000371C07B20000000000000000000000000000001600000003C58 8000000000005801FE00001E00000000000C0CC19F043DF0BF0C1800A803B677640082802D3712 A009D821B874D88868FAC09DB1942188688002C8C9E71888C08E00000000000000000000000000 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 "1-aza-7-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-he xaen-8-yl(phenyl)methanone" }, { 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 "1-aza-7-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-he xaen-8-yl(phenyl)methanone" }, { 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 "1-aza-7-azoniatricyclo[7.4.0.02,7]trideca-2,4,6 ,8,10,12-hexaen-8-yl(phenyl)methanone" }, { 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 "1-aza-7-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-he xaen-8-yl(phenyl)methanone" }, { 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 "1-aza-7-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-he xaen-8-yl(phenyl)methanone" }, { 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 "1-aza-7-azoniatricyclo[7.4.0.02,7]trideca-2,4,6,8,10,12-he xaen-8-yl(phenyl)methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H13N2O/c21-18(14-8-2-1-3-9-14)17-15-10-4-6-12- 19(15)16-11-5-7-13-20(16)17/h1-13H/q+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BOSMDBAPWZDMAM-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 { 54, 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 "273.102788042" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H13N2O+" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "273.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C(=O)C2=C3C=CC=CN3C4=CC=CC=[N+]42" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C=C1)C(=O)C2=C3C=CC=CN3C4=CC=CC=[N+]42" }, { 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 { 256, 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 "273.102788042" } }, 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 } } }