PC-Compounds ::= { { id { id cid 54583241 }, 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 }, 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, 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, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 23, 24, 24, 24 }, aid2 { 11, 22, 12, 23, 21, 24, 21, 7, 9, 8, 10, 8, 11, 12, 10, 13, 14, 17, 18, 15, 25, 16, 26, 16, 21, 27, 19, 28, 20, 29, 22, 30, 23, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, double, double, double, single, double, single, single, single, single, single, 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 }, conformers { { x { { 99078, 10, -4 }, { 90987, 10, -4 }, { 28641, 10, -4 }, { 37359, 10, -4 }, { 72622, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 81282, 10, -4 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 89942, 10, -4 }, { 89942, 10, -4 }, { 55022, 10, -4 }, { 55022, 10, -4 }, { 45961, 10, -4 }, { 45961, 10, -4 }, { 90987, 10, -4 }, { 99078, 10, -4 }, { 100769, 10, -4 }, { 105769, 10, -4 }, { 3732, 10, -3 }, { 105769, 10, -4 }, { 100769, 10, -4 }, { 2, 10, 0 }, { 55094, 10, -4 }, { 55094, 10, -4 }, { 40604, 10, -4 }, { 8638, 10, -3 }, { 100367, 10, -4 }, { 103291, 10, -4 }, { 111935, 10, -4 }, { 111935, 10, -4 }, { 103291, 10, -4 }, { 16879, 10, -4 }, { 14643, 10, -4 }, { 23121, 10, -4 } }, y { { -5933, 10, -4 }, { 19945, 10, -4 }, { -5275, 10, -4 }, { -20241, 10, -4 }, { -1, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { 1, 10, 0 }, { -10347, 10, -4 }, { 10347, 10, -4 }, { -5208, 10, -4 }, { 5208, 10, -4 }, { -19945, 10, -4 }, { 5933, 10, -4 }, { -22024, 10, -4 }, { 13364, 10, -4 }, { -10241, 10, -4 }, { -13364, 10, -4 }, { 22024, 10, -4 }, { -10308, 10, -4 }, { -16546, 10, -4 }, { 16546, 10, -4 }, { 8329, 10, -4 }, { -24094, 10, -4 }, { -132, 10, -4 }, { -27688, 10, -4 }, { 12716, 10, -4 }, { -12716, 10, -4 }, { 27688, 10, -4 }, { -4951, 10, -4 }, { -13429, 10, -4 }, { -15666, 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 { 1, 1, 2, 2, 5, 5, 6, 6, 7, 9, 9, 10, 11, 12, 13, 14, 15, 17, 18, 19, 20 }, aid2 { 11, 22, 12, 23, 7, 9, 8, 10, 8, 10, 13, 14, 17, 18, 15, 16, 16, 19, 20, 22, 23 } } } } } }, 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 { 46, 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 0 }, { 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 4 }, { 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 '00000371C07B38000000000000000000000000000001224000003C40 00000000000000B1FE00001E00000000000C0CA19E0232CCB2081440A803ACF2CC048288242732 20089821B67CD80E66FAC4B5BB9739A8E6C011D8E9C7FFD9A39E08000040000000201000008000 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 "methyl 2,3-bis(2-furyl)quinoxaline-6-carboxylate" }, { 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 "2,3-bis(2-furanyl)-6-quinoxalinecarboxylic acid methyl ester" }, { 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 "methyl 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate" }, { 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 "methyl 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate" }, { 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 "methyl 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate" }, { 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 "2,3-bis(2-furyl)quinoxaline-6-carboxylic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H12N2O4/c1-22-18(21)11-6-7-12-13(10-11)20-17(1 5-5-3-9-24-15)16(19-12)14-4-2-8-23-14/h2-10H,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "REIOUVAQDXZASE-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 { 26, 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 "320.07970687" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H12N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "320.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)C1=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 "COC(=O)C1=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 { 784, 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 "320.07970687" } }, count { heavy-atom 24, 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 } } }