PC-Compounds ::= { { id { id cid 54582270 }, 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 }, element { o, o, o, o, o, n, n, n, 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, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 13, 14, 15, 15, 16, 17, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 28, 28, 28 }, aid2 { 16, 25, 17, 26, 19, 27, 28, 27, 9, 11, 10, 12, 19, 24, 34, 10, 14, 15, 12, 16, 17, 14, 18, 19, 29, 18, 30, 20, 21, 31, 22, 32, 23, 33, 25, 35, 26, 36, 27, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 125077, 10, -4 }, { 116987, 10, -4 }, { 63359, 10, -4 }, { 2868, 10, -3 }, { 37282, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 54641, 10, -4 }, { 89961, 10, -4 }, { 89961, 10, -4 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 71961, 10, -4 }, { 81022, 10, -4 }, { 81022, 10, -4 }, { 115942, 10, -4 }, { 115942, 10, -4 }, { 71961, 10, -4 }, { 6332, 10, -3 }, { 116987, 10, -4 }, { 125077, 10, -4 }, { 126769, 10, -4 }, { 131769, 10, -4 }, { 46, 10, -1 }, { 131769, 10, -4 }, { 126769, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 81093, 10, -4 }, { 81093, 10, -4 }, { 66604, 10, -4 }, { 11238, 10, -3 }, { 126366, 10, -4 }, { 54617, 10, -4 }, { 129291, 10, -4 }, { 137935, 10, -4 }, { 42033, 10, -4 }, { 50003, 10, -4 }, { 137935, 10, -4 }, { 129291, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 } }, y { { -5933, 10, -4 }, { 19945, 10, -4 }, { -20241, 10, -4 }, { -10375, 10, -4 }, { 4658, 10, -4 }, { -1, 10, 0 }, { 1, 10, 0 }, { -5275, 10, -4 }, { -5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { -5208, 10, -4 }, { -10347, 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 }, { -10308, 10, -4 }, { -13364, 10, -4 }, { 22024, 10, -4 }, { -5342, 10, -4 }, { -5408, 10, -4 }, { -16546, 10, -4 }, { 16546, 10, -4 }, { 8329, 10, -4 }, { -24094, 10, -4 }, { -132, 10, -4 }, { 925, 10, -4 }, { -27688, 10, -4 }, { 12716, 10, -4 }, { -15073, 10, -4 }, { -15042, 10, -4 }, { -12716, 10, -4 }, { 27688, 10, -4 }, { -27, 10, -4 }, { -2329, 10, -4 }, { -1079, 10, -3 } }, 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, 6, 6, 7, 7, 9, 9, 10, 11, 13, 13, 15, 16, 17, 20, 21, 22, 23 }, aid2 { 16, 25, 17, 26, 9, 11, 10, 12, 10, 14, 15, 12, 14, 18, 18, 20, 21, 22, 23, 25, 26 } } } } } }, 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 { 574, 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 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 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 6 }, { 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 00000000000000B1FE00001E00100000000C0CE19E0632CCB2C81440A803ADF2DC048288242732 200898A1BE7CD80E66FAC4B5BB9739A8E6C611D8E9C7DFD9A39E08000040000000201000008000 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-[[2,3-bis(2-furyl)quinoxaline-6-carbonyl]amino]acetate" }, { 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-[[[2,3-bis(2-furanyl)-6-quinoxalinyl]-oxomethyl]amino]ac etic 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-[[2,3-bis(furan-2-yl)quinoxaline-6-carbonyl]amino]acetate" }, { 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-[[2,3-bis(furan-2-yl)quinoxaline-6-carbonyl]amino]acetate" }, { 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-[[2,3-bis(furan-2-yl)quinoxalin-6-yl]carbonylamino]ethanoate" }, { 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-[[2,3-bis(2-furyl)quinoxaline-6-carbonyl]amino]acetic 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/C20H15N3O5/c1-26-17(24)11-21-20(25)12-6-7-13-14(1 0-12)23-19(16-5-3-9-28-16)18(22-13)15-4-2-8-27-15/h2-10H,11H2,1H3,(H,21,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FVMUAEWXYQMDEU-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 { 19, 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 "377.10117059" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H15N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "377.3" }, { 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)CNC(=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)CNC(=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 { 108, 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 "377.10117059" } }, count { heavy-atom 28, 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 } } }