PC-Compounds ::= { { id { id cid 16425001 }, 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, 46 }, element { o, o, o, o, n, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 14, 14, 15, 15, 17, 17, 18, 18, 18, 19, 19, 20, 20, 22, 23, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 22, 28, 23, 28, 21, 27, 6, 12, 17, 13, 32, 12, 16, 16, 27, 21, 27, 41, 11, 12, 13, 14, 15, 18, 16, 21, 19, 20, 25, 26, 33, 34, 35, 22, 36, 24, 37, 23, 24, 38, 29, 39, 30, 40, 42, 43, 31, 44, 31, 45, 46 }, order { single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 71332, 10, -4 }, { 57393, 10, -4 }, { 37817, 10, -4 }, { 2, 10, 0 }, { 73424, 10, -4 }, { 7926, 10, -3 }, { 55301, 10, -4 }, { 37702, 10, -4 }, { 28641, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 73424, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 7653, 10, -3 }, { 7653, 10, -3 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 37702, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 69852, 10, -4 }, { 86315, 10, -4 }, { 28641, 10, -4 }, { 6728, 10, -3 }, { 72958, 10, -4 }, { 89422, 10, -4 }, { 82744, 10, -4 }, { 8546, 10, -3 }, { 82424, 10, -4 }, { 78456, 10, -4 }, { 70637, 10, -4 }, { 69331, 10, -4 }, { 41272, 10, -4 }, { 41272, 10, -4 }, { 63785, 10, -4 }, { 90456, 10, -4 }, { 23284, 10, -4 }, { 73176, 10, -4 }, { 65993, 10, -4 }, { 68818, 10, -4 }, { 95489, 10, -4 }, { 8467, 10, -3 } }, y { { 34578, 10, -4 }, { 42625, 10, -4 }, { 13253, 10, -4 }, { -17334, 10, -4 }, { -1514, 10, -3 }, { -7093, 10, -4 }, { -17093, 10, -4 }, { -1744, 10, -3 }, { -1885, 10, -4 }, { -2093, 10, -4 }, { 2907, 10, -4 }, { -12093, 10, -4 }, { 954, 10, -4 }, { -2093, 10, -4 }, { 12907, 10, -4 }, { -12093, 10, -4 }, { -24645, 10, -4 }, { 1046, 10, -3 }, { 17907, 10, -4 }, { 17907, 10, -4 }, { 3254, 10, -4 }, { 27907, 10, -4 }, { 32907, 10, -4 }, { 27907, 10, -4 }, { -32088, 10, -4 }, { -26708, 10, -4 }, { -12301, 10, -4 }, { 43656, 10, -4 }, { -41594, 10, -4 }, { -36213, 10, -4 }, { -43656, 10, -4 }, { -7093, 10, -4 }, { 8534, 10, -4 }, { 16353, 10, -4 }, { 12386, 10, -4 }, { 14807, 10, -4 }, { 14807, 10, -4 }, { 31007, 10, -4 }, { -3081, 10, -3 }, { -22093, 10, -4 }, { 1236, 10, -4 }, { 45573, 10, -4 }, { 49721, 10, -4 }, { -46208, 10, -4 }, { -37491, 10, -4 }, { -49549, 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, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 14, 14, 15, 15, 17, 17, 19, 20, 22, 23, 25, 26, 29, 30 }, aid2 { 6, 12, 13, 12, 16, 16, 27, 21, 27, 11, 12, 13, 14, 16, 21, 19, 20, 25, 26, 22, 24, 23, 24, 29, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 974, 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 "2021.05.07" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371C07BB8000000000000000000000000000001220000003060 81000000000048814000001E00180000000C0C81980333CE82E20400A80227727400820C012122 0019A80126ECD89D262AC4F99BA4302A64D533CEE90790C0B00E20000100000040004000020000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "8-(1,3-benzodioxol-5-yl)-6-methyl-4-phenyl-2,4,5,11,13-pen tazatricyclo[7.4.0.03,7]trideca-1(13),2,6,8-tetraene-10,12-dione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "8-(1,3-benzodioxol-5-yl)-6-methyl-4-phenyl-2,4,5,11,13-pen tazatricyclo[7.4.0.03,7]trideca-1(13),2,6,8-tetraene-10,12-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "8-(1,3-benzodioxol-5-yl)-6-methyl-4-phenyl-2,4,5,11,13-pen tazatricyclo[7.4.0.03,7]trideca-1(13),2,6,8-tetraene-10,12-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "8-(1,3-benzodioxol-5-yl)-6-methyl-4-phenyl-2,4,5,11,13-pen tazatricyclo[7.4.0.03,7]trideca-1(13),2,6,8-tetraene-10,12-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "8-(1,3-benzodioxol-5-yl)-6-methyl-4-phenyl-2,4,5,11,13-pen tazatricyclo[7.4.0.03,7]trideca-1(13),2,6,8-tetraene-10,12-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "8-(1,3-benzodioxol-5-yl)-6-methyl-4-phenyl-2,4,5,11,13-pen tazatricyclo[7.4.0.03,7]trideca-1(13),2,6,8-tetraene-10,12-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H15N5O4/c1-11-16-17(12-7-8-14-15(9-12)31-10-30 -14)18-19(24-22(29)25-21(18)28)23-20(16)27(26-11)13-5-3-2-4-6-13/h2-9,26H,10H2 ,1H3,(H,25,28,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WUYNOVOUYVBJCB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 24, 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 "413.11240398" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H15N5O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "413.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C2C(=C3C(=O)NC(=O)N=C3N=C2N(N1)C4=CC=CC=C4)C5=CC6=C(C= C5)OCO6" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C2C(=C3C(=O)NC(=O)N=C3N=C2N(N1)C4=CC=CC=C4)C5=CC6=C(C= C5)OCO6" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 105, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "413.11240398" } }, count { heavy-atom 31, 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 } } }