PC-Compounds ::= { { id { id cid 54021785 }, 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 }, element { o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 26, 27, 27 }, aid2 { 14, 23, 15, 24, 28, 44, 28, 7, 9, 8, 10, 8, 11, 13, 10, 14, 15, 12, 29, 16, 17, 16, 30, 18, 19, 31, 22, 32, 20, 33, 21, 34, 23, 35, 24, 36, 25, 37, 38, 39, 26, 27, 40, 41, 42, 28, 43 }, order { single, single, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, double, single, single, single, double, single, double, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 17, ltop 12, lbottom 32, right 22, rtop 25, rbottom 37, parity any, type planar }, planar { left 25, ltop 22, lbottom 26, right 27, rtop 28, rbottom 43, parity any, type planar } }, 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 }, conformers { { x { { 130435, 10, -4 }, { 122345, 10, -4 }, { 25357, 10, -4 }, { 34075, 10, -4 }, { 103979, 10, -4 }, { 103979, 10, -4 }, { 95319, 10, -4 }, { 95319, 10, -4 }, { 112639, 10, -4 }, { 112639, 10, -4 }, { 86379, 10, -4 }, { 77318, 10, -4 }, { 86379, 10, -4 }, { 121299, 10, -4 }, { 121299, 10, -4 }, { 77318, 10, -4 }, { 68678, 10, -4 }, { 122345, 10, -4 }, { 130435, 10, -4 }, { 132126, 10, -4 }, { 137126, 10, -4 }, { 59998, 10, -4 }, { 137126, 10, -4 }, { 132126, 10, -4 }, { 51357, 10, -4 }, { 51396, 10, -4 }, { 42678, 10, -4 }, { 34037, 10, -4 }, { 86451, 10, -4 }, { 86451, 10, -4 }, { 71961, 10, -4 }, { 68702, 10, -4 }, { 117737, 10, -4 }, { 131724, 10, -4 }, { 134648, 10, -4 }, { 143292, 10, -4 }, { 59974, 10, -4 }, { 143292, 10, -4 }, { 134648, 10, -4 }, { 45196, 10, -4 }, { 5142, 10, -3 }, { 57596, 10, -4 }, { 42654, 10, -4 }, { 2, 10, 0 } }, y { { -5933, 10, -4 }, { 19945, 10, -4 }, { -5408, 10, -4 }, { -20375, 10, -4 }, { -1, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { -10347, 10, -4 }, { -5208, 10, -4 }, { 10347, 10, -4 }, { -1, 10, 0 }, { 1, 10, 0 }, { 5208, 10, -4 }, { -10241, 10, -4 }, { -19945, 10, -4 }, { 5933, 10, -4 }, { -22024, 10, -4 }, { 13364, 10, -4 }, { -5275, 10, -4 }, { -13364, 10, -4 }, { 22024, 10, -4 }, { -10308, 10, -4 }, { -20308, 10, -4 }, { -5342, 10, -4 }, { -10375, 10, -4 }, { -16546, 10, -4 }, { 16546, 10, -4 }, { 8329, 10, -4 }, { -16442, 10, -4 }, { -24094, 10, -4 }, { -132, 10, -4 }, { -27688, 10, -4 }, { 12716, 10, -4 }, { 925, 10, -4 }, { -12716, 10, -4 }, { 27688, 10, -4 }, { -20332, 10, -4 }, { -26508, 10, -4 }, { -20284, 10, -4 }, { 858, 10, -4 }, { -8529, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, crossed }, aid1 { 1, 1, 2, 2, 5, 5, 6, 6, 7, 7, 8, 9, 11, 12, 13, 14, 15, 17, 18, 19, 20, 21, 25 }, aid2 { 14, 23, 15, 24, 7, 9, 8, 10, 8, 11, 13, 10, 12, 16, 16, 18, 19, 22, 20, 21, 23, 24, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 62, 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 6 }, { 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 1 }, { 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 5 }, { 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 '00000371E07B38000000000000000000000000000001224000003C40 00000000000000B1FE00001E00000800000C0CA19E0232CCB2081640A803ACF2CC048288242732 20089821B67CD80E66FAC4B5BB9739A8E6C011D8F9C7DBD9A39E08000040000000201000008000 000040000000000000'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 "5-[2,3-bis(2-furyl)quinoxalin-6-yl]-3-methyl-penta-2,4-die noic acid" }, { 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 "5-[2,3-bis(2-furanyl)-6-quinoxalinyl]-3-methylpenta-2,4-di enoic acid" }, { 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 "5-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-methylpenta-2,4-d ienoic acid" }, { 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 "5-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-methylpenta-2,4-d ienoic acid" }, { 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 "5-[2,3-bis(furan-2-yl)quinoxalin-6-yl]-3-methyl-penta-2,4- dienoic acid" }, { 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 "5-[2,3-bis(2-furyl)quinoxalin-6-yl]-3-methyl-penta-2,4-die noic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H16N2O4/c1-14(12-20(25)26)6-7-15-8-9-16-17(13- 15)24-22(19-5-3-11-28-19)21(23-16)18-4-2-10-27-18/h2-13H,1H3,(H,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KZKXYJDZODHTEK-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "372.11100700" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H16N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "372.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=CC(=O)O)C=CC1=CC2=C(C=C1)N=C(C(=N2)C3=CC=CO3)C4=CC=CO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=CC(=O)O)C=CC1=CC2=C(C=C1)N=C(C(=N2)C3=CC=CO3)C4=CC=CO4" }, { 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 { 894, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "372.11100700" } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers -1 } } }