PC-Compounds ::= { { id { id cid 53233903 }, 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, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 15, 16, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 32, 32, 32 }, aid2 { 19, 30, 20, 31, 17, 25, 32, 8, 11, 9, 12, 15, 17, 38, 9, 13, 14, 13, 16, 17, 12, 19, 20, 33, 16, 34, 18, 35, 36, 37, 21, 22, 23, 24, 25, 39, 26, 40, 28, 41, 29, 42, 27, 27, 43, 44, 30, 45, 31, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 125193, 10, -4 }, { 117103, 10, -4 }, { 63474, 10, -4 }, { 2868, 10, -3 }, { 98737, 10, -4 }, { 98737, 10, -4 }, { 54756, 10, -4 }, { 90077, 10, -4 }, { 90077, 10, -4 }, { 72077, 10, -4 }, { 107397, 10, -4 }, { 107397, 10, -4 }, { 81137, 10, -4 }, { 81137, 10, -4 }, { 46116, 10, -4 }, { 72077, 10, -4 }, { 63436, 10, -4 }, { 37436, 10, -4 }, { 116058, 10, -4 }, { 116058, 10, -4 }, { 37398, 10, -4 }, { 28795, 10, -4 }, { 117103, 10, -4 }, { 125193, 10, -4 }, { 28718, 10, -4 }, { 20116, 10, -4 }, { 20077, 10, -4 }, { 126884, 10, -4 }, { 131884, 10, -4 }, { 131884, 10, -4 }, { 126884, 10, -4 }, { 2, 10, 0 }, { 81209, 10, -4 }, { 81209, 10, -4 }, { 42148, 10, -4 }, { 50119, 10, -4 }, { 66719, 10, -4 }, { 54732, 10, -4 }, { 42755, 10, -4 }, { 28819, 10, -4 }, { 112495, 10, -4 }, { 126482, 10, -4 }, { 14758, 10, -4 }, { 14696, 10, -4 }, { 129406, 10, -4 }, { 13805, 10, -3 }, { 13805, 10, -3 }, { 129406, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 } }, y { { -7216, 10, -4 }, { 18662, 10, -4 }, { -21525, 10, -4 }, { 18341, 10, -4 }, { -11284, 10, -4 }, { 8716, 10, -4 }, { -6558, 10, -4 }, { -6284, 10, -4 }, { 3716, 10, -4 }, { -6492, 10, -4 }, { -6284, 10, -4 }, { 3716, 10, -4 }, { -1163, 10, -3 }, { 9063, 10, -4 }, { -11592, 10, -4 }, { 3925, 10, -4 }, { -11525, 10, -4 }, { -6625, 10, -4 }, { -11284, 10, -4 }, { 8716, 10, -4 }, { 3375, 10, -4 }, { -11658, 10, -4 }, { -21229, 10, -4 }, { 4649, 10, -4 }, { 8341, 10, -4 }, { -6692, 10, -4 }, { 3308, 10, -4 }, { -23308, 10, -4 }, { 12081, 10, -4 }, { -14648, 10, -4 }, { 20741, 10, -4 }, { 23308, 10, -4 }, { -1783, 10, -3 }, { 15263, 10, -4 }, { -16357, 10, -4 }, { -16326, 10, -4 }, { 7045, 10, -4 }, { -358, 10, -4 }, { 6495, 10, -4 }, { -17858, 10, -4 }, { -25377, 10, -4 }, { -1415, 10, -4 }, { -9813, 10, -4 }, { 6387, 10, -4 }, { -28972, 10, -4 }, { 11433, 10, -4 }, { -14, 10, -1 }, { 26405, 10, -4 }, { 28689, 10, -4 }, { 26387, 10, -4 }, { 17927, 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, 14, 18, 18, 19, 20, 21, 22, 23, 24, 25, 26, 28, 29 }, aid2 { 19, 30, 20, 31, 8, 11, 9, 12, 9, 13, 14, 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 200898A1BE7CD80E66FAC4B5BB9739A8E6C611D8E9C7FFD9B39E08000140000000201000028000 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 "2,3-bis(2-furyl)-N-[(3-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-[(3-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-[(3-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-[(3-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-[(3-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-m-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/c1-30-18-6-2-5-16(13-18)15-26-25(29)17 -9-10-19-20(14-17)28-24(22-8-4-12-32-22)23(27-19)21-7-3-11-31-21/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 "PWTCXYIPZKQAGO-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(=C1)CNC(=O)C2=CC3=C(C=C2)N=C(C(=N3)C4=CC=CO4)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 "COC1=CC=CC(=C1)CNC(=O)C2=CC3=C(C=C2)N=C(C(=N3)C4=CC=CO4)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 { 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 } } }