PC-Compounds ::= { { id { id cid 16422916 }, 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, 47, 48, 49, 50, 51, 52 }, element { o, 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, 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, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 15, 15, 17, 17, 18, 18, 19, 19, 19, 21, 21, 22, 22, 24, 24, 25, 25, 26, 27, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 20, 26, 32, 27, 33, 23, 28, 7, 13, 18, 14, 34, 13, 16, 16, 23, 38, 20, 23, 41, 12, 13, 14, 15, 17, 19, 16, 20, 21, 22, 24, 25, 35, 36, 37, 26, 39, 27, 40, 29, 42, 30, 43, 28, 28, 31, 44, 31, 45, 46, 47, 48, 49, 50, 51, 52 }, order { double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 37817, 10, -4 }, { 72622, 10, -4 }, { 37981, 10, -4 }, { 2, 10, 0 }, { 55301, 10, -4 }, { 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 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 7653, 10, -3 }, { 7653, 10, -3 }, { 37702, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 28641, 10, -4 }, { 69852, 10, -4 }, { 86315, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 72958, 10, -4 }, { 89422, 10, -4 }, { 82744, 10, -4 }, { 72622, 10, -4 }, { 37981, 10, -4 }, { 8546, 10, -3 }, { 82424, 10, -4 }, { 78456, 10, -4 }, { 70637, 10, -4 }, { 37773, 10, -4 }, { 69331, 10, -4 }, { 41272, 10, -4 }, { 23284, 10, -4 }, { 63785, 10, -4 }, { 90456, 10, -4 }, { 68818, 10, -4 }, { 95489, 10, -4 }, { 8467, 10, -3 }, { 78822, 10, -4 }, { 72622, 10, -4 }, { 66422, 10, -4 }, { 44181, 10, -4 }, { 37981, 10, -4 }, { 31781, 10, -4 } }, y { { 13627, 10, -4 }, { 33282, 10, -4 }, { 33282, 10, -4 }, { -1696, 10, -3 }, { 43282, 10, -4 }, { -14766, 10, -4 }, { -6719, 10, -4 }, { -16718, 10, -4 }, { -17065, 10, -4 }, { -151, 10, -3 }, { -1719, 10, -4 }, { 3281, 10, -4 }, { -11718, 10, -4 }, { 1329, 10, -4 }, { -1719, 10, -4 }, { -11718, 10, -4 }, { 13282, 10, -4 }, { -24271, 10, -4 }, { 10834, 10, -4 }, { 3628, 10, -4 }, { 18282, 10, -4 }, { 18282, 10, -4 }, { -11927, 10, -4 }, { -31714, 10, -4 }, { -26333, 10, -4 }, { 28282, 10, -4 }, { 28282, 10, -4 }, { 33282, 10, -4 }, { -41219, 10, -4 }, { -35838, 10, -4 }, { -43282, 10, -4 }, { 43282, 10, -4 }, { 43282, 10, -4 }, { -6719, 10, -4 }, { 8908, 10, -4 }, { 16727, 10, -4 }, { 1276, 10, -3 }, { -23265, 10, -4 }, { 15182, 10, -4 }, { 15182, 10, -4 }, { 161, 10, -3 }, { -30436, 10, -4 }, { -21719, 10, -4 }, { -45834, 10, -4 }, { -37117, 10, -4 }, { -49175, 10, -4 }, { 43282, 10, -4 }, { 49482, 10, -4 }, { 43282, 10, -4 }, { 43282, 10, -4 }, { 49482, 10, -4 }, { 43282, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 10, 10, 11, 11, 12, 15, 15, 18, 18, 24, 25, 29, 30 }, aid2 { 13, 16, 16, 23, 20, 23, 12, 13, 15, 16, 20, 24, 25, 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 { 114, 10, 1 } }, { 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 7 }, { 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 3 }, { 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 3 }, { 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 '00000371E07BB8000000000000000000000000000001000000003040 81000000000040810000001E00180000000C0C81900233C082E20400A802A7727402820C012122 0019A8016064D8882032C0999584200869D522C8C9C71801000000000000000000000000000000 000000000000000000'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-(3,5-dimethoxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)-6-met hyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,6-triene-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-(3,5-dimethoxy-4-oxo-1-cyclohexa-2,5-dienylidene)-6-meth yl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,6-triene-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-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-6-meth yl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,6 -triene-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-(3,5-dimethoxy-4-oxocyclohexa-2,5-dien-1-ylidene)-6-meth yl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,6-triene-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-(3,5-dimethoxy-4-oxidanylidene-cyclohexa-2,5-dien-1-ylid ene)-6-methyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,6 -triene-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-(4-keto-3,5-dimethoxy-cyclohexa-2,5-dien-1-ylidene)-6-me thyl-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,6-triene-1 0,12-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/C23H19N5O5/c1-11-16-17(12-9-14(32-2)19(29)15(10-1 2)33-3)18-20(25-23(31)26-22(18)30)24-21(16)28(27-11)13-7-5-4-6-8-13/h4-10,27H, 1-3H3,(H2,25,26,30,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HOKNGXPFBWWGFP-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 { 13, 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 "445.13861872" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H19N5O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "445.4" }, { 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=C(C(=O)C(=C3)OC)OC)C4=C(NC(=O)NC4=O)N=C2N(N1) C5=CC=CC=C5" }, { 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=C(C(=O)C(=C3)OC)OC)C4=C(NC(=O)NC4=O)N=C2N(N1) C5=CC=CC=C5" }, { 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 { 121, 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 "445.13861872" } }, count { heavy-atom 33, 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 } } }