PC-Compounds ::= { { id { id cid 54585164 }, 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 }, element { 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, 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, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 14, 15, 15, 16, 17, 17, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 32, 32, 32 }, aid2 { 19, 30, 20, 31, 21, 32, 18, 8, 11, 9, 12, 14, 18, 38, 9, 13, 15, 13, 16, 18, 12, 19, 20, 33, 17, 34, 35, 16, 36, 37, 21, 22, 23, 24, 25, 26, 39, 28, 40, 29, 41, 27, 42, 27, 43, 44, 30, 45, 31, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, 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, single, double, double, double, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 125116, 10, -4 }, { 117026, 10, -4 }, { 45961, 10, -4 }, { 63397, 10, -4 }, { 9866, 10, -3 }, { 9866, 10, -3 }, { 54679, 10, -4 }, { 9, 10, 0 }, { 9, 10, 0 }, { 72, 10, -1 }, { 10732, 10, -3 }, { 10732, 10, -3 }, { 8106, 10, -3 }, { 46038, 10, -4 }, { 8106, 10, -3 }, { 72, 10, -1 }, { 37359, 10, -4 }, { 63359, 10, -4 }, { 115981, 10, -4 }, { 115981, 10, -4 }, { 3732, 10, -3 }, { 28718, 10, -4 }, { 117026, 10, -4 }, { 125116, 10, -4 }, { 28641, 10, -4 }, { 20038, 10, -4 }, { 2, 10, 0 }, { 126807, 10, -4 }, { 131807, 10, -4 }, { 131807, 10, -4 }, { 126807, 10, -4 }, { 45923, 10, -4 }, { 81132, 10, -4 }, { 42071, 10, -4 }, { 50042, 10, -4 }, { 81132, 10, -4 }, { 66642, 10, -4 }, { 54655, 10, -4 }, { 28742, 10, -4 }, { 112418, 10, -4 }, { 126405, 10, -4 }, { 28617, 10, -4 }, { 14681, 10, -4 }, { 14619, 10, -4 }, { 129329, 10, -4 }, { 137973, 10, -4 }, { 137973, 10, -4 }, { 129329, 10, -4 }, { 52123, 10, -4 }, { 45899, 10, -4 }, { 39723, 10, -4 } }, y { { -5933, 10, -4 }, { 19945, 10, -4 }, { 9692, 10, -4 }, { -20241, 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 }, { 4658, 10, -4 }, { -10375, 10, -4 }, { -19945, 10, -4 }, { 5933, 10, -4 }, { 9625, 10, -4 }, { -5408, 10, -4 }, { 4591, 10, -4 }, { -22024, 10, -4 }, { 13364, 10, -4 }, { -13364, 10, -4 }, { 22024, 10, -4 }, { 19692, 10, -4 }, { -16546, 10, -4 }, { -15073, 10, -4 }, { -15042, 10, -4 }, { 16546, 10, -4 }, { 8329, 10, -4 }, { 925, 10, -4 }, { -16575, 10, -4 }, { -24094, 10, -4 }, { -132, 10, -4 }, { 15825, 10, -4 }, { -8529, 10, -4 }, { 7671, 10, -4 }, { -27688, 10, -4 }, { 12716, 10, -4 }, { -12716, 10, -4 }, { 27688, 10, -4 }, { 19715, 10, -4 }, { 25892, 10, -4 }, { 19668, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 5, 5, 6, 6, 8, 8, 9, 10, 10, 11, 15, 17, 17, 19, 20, 21, 22, 23, 24, 25, 26, 28, 29 }, aid2 { 19, 30, 20, 31, 8, 11, 9, 12, 9, 13, 15, 13, 16, 12, 16, 21, 22, 23, 24, 25, 26, 28, 29, 27, 27, 30, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 634, 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 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 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 '00000371E07B38000000000000000000000000000001224000003C60 80000000000000B1FE00001E00100000000C0CE19E0632C6B2C81440A803AD72D4048288242732 200898A1BE7CD80E66FAC4B5BB9739A8E6C611D8E9C7DFD9A39E08000040000800201000008000 100040000000000000'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 "2,3-bis(2-furyl)-N-[(2-methoxyphenyl)methyl]quinoxaline-6- carboxamide" }, { 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)-N-[(2-methoxyphenyl)methyl]-6-quinoxali necarboxamide" }, { 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 "2,3-bis(furan-2-yl)-N-[(2-methoxyphenyl)methyl]quin oxaline-6-carboxamide" }, { 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 "2,3-bis(furan-2-yl)-N-[(2-methoxyphenyl)methyl]quinoxaline -6-carboxamide" }, { 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 "2,3-bis(furan-2-yl)-N-[(2-methoxyphenyl)methyl]quinoxaline -6-carboxamide" }, { 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)-N-o-anisyl-quinoxaline-6-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H19N3O4/c1-30-20-7-3-2-6-17(20)15-26-25(29)16- 10-11-18-19(14-16)28-24(22-9-5-13-32-22)23(27-18)21-8-4-12-31-21/h2-14H,15H2,1 H3,(H,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GBXNGLJUFSXPCX-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 { 35, 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 "425.13755610" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H19N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "425.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC=C1CNC(=O)C2=CC3=C(C=C2)N=C(C(=N3)C4=CC=CO4)C5=C C=CO5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC=C1CNC(=O)C2=CC3=C(C=C2)N=C(C(=N3)C4=CC=CO4)C5=C C=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 { 904, 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 "425.13755610" } }, count { heavy-atom 32, 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 } } }