PC-Compounds ::= { { id { id cid 54583242 }, 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 }, element { f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 12, 12, 12, 13, 14, 14, 15, 16, 17, 18, 18, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 30, 30, 31 }, aid2 { 29, 16, 27, 17, 28, 19, 8, 10, 9, 11, 18, 19, 37, 9, 13, 14, 11, 16, 17, 13, 15, 19, 32, 15, 33, 34, 21, 22, 20, 35, 36, 23, 24, 25, 38, 26, 39, 29, 40, 30, 41, 27, 42, 28, 43, 44, 45, 31, 31, 46, 47 }, order { single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 28602, 10, -4 }, { 125116, 10, -4 }, { 117026, 10, -4 }, { 63397, 10, -4 }, { 9866, 10, -3 }, { 9866, 10, -3 }, { 54679, 10, -4 }, { 9, 10, 0 }, { 9, 10, 0 }, { 10732, 10, -3 }, { 10732, 10, -3 }, { 72, 10, -1 }, { 8106, 10, -3 }, { 8106, 10, -3 }, { 72, 10, -1 }, { 115981, 10, -4 }, { 115981, 10, -4 }, { 46038, 10, -4 }, { 63359, 10, -4 }, { 37359, 10, -4 }, { 117026, 10, -4 }, { 125116, 10, -4 }, { 3732, 10, -3 }, { 28718, 10, -4 }, { 126807, 10, -4 }, { 131807, 10, -4 }, { 131807, 10, -4 }, { 126807, 10, -4 }, { 28641, 10, -4 }, { 20038, 10, -4 }, { 2, 10, 0 }, { 81132, 10, -4 }, { 81132, 10, -4 }, { 66642, 10, -4 }, { 42071, 10, -4 }, { 50042, 10, -4 }, { 54655, 10, -4 }, { 112418, 10, -4 }, { 126405, 10, -4 }, { 42678, 10, -4 }, { 28742, 10, -4 }, { 129329, 10, -4 }, { 137973, 10, -4 }, { 137973, 10, -4 }, { 129329, 10, -4 }, { 14681, 10, -4 }, { 14619, 10, -4 } }, y { { 19625, 10, -4 }, { -5933, 10, -4 }, { 19945, 10, -4 }, { -20241, 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 }, { 5208, 10, -4 }, { -1, 10, 0 }, { 1, 10, 0 }, { -10308, 10, -4 }, { -10241, 10, -4 }, { -5342, 10, -4 }, { -19945, 10, -4 }, { 5933, 10, -4 }, { 4658, 10, -4 }, { -10375, 10, -4 }, { -22024, 10, -4 }, { 13364, 10, -4 }, { -13364, 10, -4 }, { 22024, 10, -4 }, { 9625, 10, -4 }, { -5408, 10, -4 }, { 4591, 10, -4 }, { -16546, 10, -4 }, { 16546, 10, -4 }, { 8329, 10, -4 }, { -15073, 10, -4 }, { -15042, 10, -4 }, { 925, 10, -4 }, { -24094, 10, -4 }, { -132, 10, -4 }, { 7779, 10, -4 }, { -16575, 10, -4 }, { -27688, 10, -4 }, { 12716, 10, -4 }, { -12716, 10, -4 }, { 27688, 10, -4 }, { -8529, 10, -4 }, { 7671, 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 { 2, 2, 3, 3, 5, 5, 6, 6, 8, 8, 9, 10, 12, 12, 14, 16, 17, 20, 20, 21, 22, 23, 24, 25, 26, 29, 30 }, aid2 { 16, 27, 17, 28, 8, 10, 9, 11, 9, 13, 14, 11, 13, 15, 15, 21, 22, 23, 24, 25, 26, 29, 30, 27, 28, 31, 31 } } } } } }, 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 { 623, 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 5 }, { 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 '00000371E07B31000000000000000000000000000001224000003C60 80000000000000B1FE00001F00100000000C0CE19E0E30C4B2C81440A803AD72D4048288242732 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 "N-[(3-fluorophenyl)methyl]-2,3-bis(2-furyl)quinoxaline-6-c arboxamide" }, { 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 "N-[(3-fluorophenyl)methyl]-2,3-bis(2-furanyl)-6-quinoxalin ecarboxamide" }, { 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 "N-[(3-fluorophenyl)methyl]-2,3-bis(furan-2-yl)quino xaline-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 "N-[(3-fluorophenyl)methyl]-2,3-bis(furan-2-yl)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 "N-[(3-fluorophenyl)methyl]-2,3-bis(furan-2-yl)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 "N-(3-fluorobenzyl)-2,3-bis(2-furyl)quinoxaline-6-carboxami de" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H16FN3O3/c25-17-5-1-4-15(12-17)14-26-24(29)16- 8-9-18-19(13-16)28-23(21-7-3-11-31-21)22(27-18)20-6-2-10-30-20/h1-13H,14H2,(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 "PFBDMRFQRDXNNZ-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 { 36, 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 "413.11756954" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H16FN3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "413.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC(=C1)F)CNC(=O)C2=CC3=C(C=C2)N=C(C(=N3)C4=CC=CO4)C 5=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 "C1=CC(=CC(=C1)F)CNC(=O)C2=CC3=C(C=C2)N=C(C(=N3)C4=CC=CO4)C 5=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 { 812, 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 "413.11756954" } }, count { heavy-atom 31, 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 } } }