PC-Compounds ::= { { id { id cid 54585166 }, 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, 53 }, 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, 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, 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 17, 18, 18, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 29, 29, 30, 30, 31, 32, 34, 34, 34 }, aid2 { 20, 31, 21, 32, 19, 33, 34, 33, 9, 12, 10, 13, 15, 19, 40, 10, 14, 16, 14, 17, 19, 13, 20, 21, 35, 18, 36, 37, 17, 38, 39, 22, 23, 24, 25, 27, 41, 28, 42, 29, 43, 30, 44, 27, 28, 33, 45, 46, 31, 47, 32, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, double, single, single, single, single, single, double, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 151116, 10, -4 }, { 143026, 10, -4 }, { 89397, 10, -4 }, { 2868, 10, -3 }, { 37282, 10, -4 }, { 12466, 10, -3 }, { 12466, 10, -3 }, { 80679, 10, -4 }, { 116, 10, -1 }, { 116, 10, -1 }, { 98, 10, -1 }, { 13332, 10, -3 }, { 13332, 10, -3 }, { 10706, 10, -3 }, { 72038, 10, -4 }, { 10706, 10, -3 }, { 98, 10, -1 }, { 63359, 10, -4 }, { 89359, 10, -4 }, { 14198, 10, -3 }, { 14198, 10, -3 }, { 54718, 10, -4 }, { 6332, 10, -3 }, { 143026, 10, -4 }, { 151116, 10, -4 }, { 46, 10, -1 }, { 46038, 10, -4 }, { 54641, 10, -4 }, { 152807, 10, -4 }, { 157807, 10, -4 }, { 157807, 10, -4 }, { 152807, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 107132, 10, -4 }, { 68071, 10, -4 }, { 76042, 10, -4 }, { 107132, 10, -4 }, { 92642, 10, -4 }, { 80655, 10, -4 }, { 54742, 10, -4 }, { 68678, 10, -4 }, { 138418, 10, -4 }, { 152405, 10, -4 }, { 40681, 10, -4 }, { 54617, 10, -4 }, { 155329, 10, -4 }, { 163973, 10, -4 }, { 163973, 10, -4 }, { 155329, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 } }, y { { -5933, 10, -4 }, { 19945, 10, -4 }, { -20241, 10, -4 }, { 4525, 10, -4 }, { 19558, 10, -4 }, { -1, 10, 0 }, { 1, 10, 0 }, { -5275, 10, -4 }, { -5, 10, -1 }, { 5, 10, -1 }, { -5208, 10, -4 }, { -5, 10, -1 }, { 5, 10, -1 }, { -10347, 10, -4 }, { -10308, 10, -4 }, { 10347, 10, -4 }, { 5208, 10, -4 }, { -5342, 10, -4 }, { -10241, 10, -4 }, { -1, 10, 0 }, { 1, 10, 0 }, { -10375, 10, -4 }, { 4658, 10, -4 }, { -19945, 10, -4 }, { 5933, 10, -4 }, { 4591, 10, -4 }, { -5408, 10, -4 }, { 9625, 10, -4 }, { -22024, 10, -4 }, { 13364, 10, -4 }, { -13364, 10, -4 }, { 22024, 10, -4 }, { 9558, 10, -4 }, { 9491, 10, -4 }, { -16546, 10, -4 }, { -15073, 10, -4 }, { -15042, 10, -4 }, { 16546, 10, -4 }, { 8329, 10, -4 }, { 925, 10, -4 }, { -16575, 10, -4 }, { 7779, 10, -4 }, { -24094, 10, -4 }, { -132, 10, -4 }, { -8529, 10, -4 }, { 15825, 10, -4 }, { -27688, 10, -4 }, { 12716, 10, -4 }, { -12716, 10, -4 }, { 27688, 10, -4 }, { 14873, 10, -4 }, { 12571, 10, -4 }, { 411, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 6, 6, 7, 7, 9, 9, 10, 11, 11, 12, 16, 18, 18, 20, 21, 22, 23, 24, 25, 26, 26, 29, 30 }, aid2 { 20, 31, 21, 32, 9, 12, 10, 13, 10, 14, 16, 14, 17, 13, 17, 22, 23, 24, 25, 27, 28, 29, 30, 27, 28, 31, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 713, 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 7 }, { 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 '00000371E07B38000000000000000000000000000001224000003C60 80000000000000B1FE00001E00100000000C0CE19E0632CCB2C81440A803ADF2DC048288242732 200898A1BE7CD80E66FAC4B5BB9739A8E6C611D8E9C7DFD9B39E48000040000000209000008000 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 4-[[[2,3-bis(2-furyl)quinoxaline-6-carbonyl]amino]methyl]benzoate" }, { 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 "4-[[[[2,3-bis(2-furanyl)-6-quinoxalinyl]-oxomethyl]amino]m ethyl]benzoic 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 4-[[[2,3-bis(furan-2-yl)quinoxaline-6-carbonyl]amino]methyl]benzoate" }, { 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 4-[[[2,3-bis(furan-2-yl)quinoxaline-6-carbonyl]amino]methyl]benzoate" }, { 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 4-[[[2,3-bis(furan-2-yl)quinoxalin-6-yl]carbonylamino]methyl]benzoate" }, { 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 "4-[[[2,3-bis(2-furyl)quinoxaline-6-carbonyl]amino]methyl]b enzoic 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/C26H19N3O5/c1-32-26(31)17-8-6-16(7-9-17)15-27-25( 30)18-10-11-19-20(14-18)29-24(22-5-3-13-34-22)23(28-19)21-4-2-12-33-21/h2-14H, 15H2,1H3,(H,27,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OFRUEIJVTAQWCF-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 { 34, 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 "453.13247072" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H19N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "453.4" }, { 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=CC=C(C=C1)CNC(=O)C2=CC3=C(C=C2)N=C(C(=N3)C4=CC=C O4)C5=CC=CO5" }, { 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=CC=C(C=C1)CNC(=O)C2=CC3=C(C=C2)N=C(C(=N3)C4=CC=C O4)C5=CC=CO5" }, { 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 "453.13247072" } }, count { heavy-atom 34, 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 } } }