PC-Compounds ::= { { id { id cid 54581984 }, 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 }, element { o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 24 }, aid2 { 13, 21, 14, 22, 23, 7, 9, 8, 10, 12, 23, 30, 8, 11, 15, 10, 13, 14, 12, 25, 16, 17, 18, 16, 26, 27, 19, 28, 20, 29, 21, 31, 22, 32, 33, 34, 24, 35, 36, 37 }, order { single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 99078, 10, -4 }, { 90987, 10, -4 }, { 28602, 10, -4 }, { 72622, 10, -4 }, { 72622, 10, -4 }, { 3732, 10, -3 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 81282, 10, -4 }, { 81282, 10, -4 }, { 55022, 10, -4 }, { 45961, 10, -4 }, { 89942, 10, -4 }, { 89942, 10, -4 }, { 55022, 10, -4 }, { 45961, 10, -4 }, { 90987, 10, -4 }, { 99078, 10, -4 }, { 100769, 10, -4 }, { 105769, 10, -4 }, { 105769, 10, -4 }, { 100769, 10, -4 }, { 28641, 10, -4 }, { 2, 10, 0 }, { 55094, 10, -4 }, { 55094, 10, -4 }, { 40604, 10, -4 }, { 8638, 10, -3 }, { 100367, 10, -4 }, { 37344, 10, -4 }, { 103291, 10, -4 }, { 111935, 10, -4 }, { 111935, 10, -4 }, { 103291, 10, -4 }, { 16879, 10, -4 }, { 14643, 10, -4 }, { 23121, 10, -4 } }, y { { -5933, 10, -4 }, { 19945, 10, -4 }, { 4725, 10, -4 }, { -1, 10, 0 }, { 1, 10, 0 }, { -10241, 10, -4 }, { -5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { -10347, 10, -4 }, { -5208, 10, -4 }, { -1, 10, 0 }, { 1, 10, 0 }, { 10347, 10, -4 }, { 5208, 10, -4 }, { -19945, 10, -4 }, { 5933, 10, -4 }, { -22024, 10, -4 }, { 13364, 10, -4 }, { -13364, 10, -4 }, { 22024, 10, -4 }, { -5275, 10, -4 }, { -10308, 10, -4 }, { -16546, 10, -4 }, { 16546, 10, -4 }, { 8329, 10, -4 }, { -24094, 10, -4 }, { -132, 10, -4 }, { -16442, 10, -4 }, { -27688, 10, -4 }, { 12716, 10, -4 }, { -12716, 10, -4 }, { 27688, 10, -4 }, { -4951, 10, -4 }, { -13429, 10, -4 }, { -15666, 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 }, aid1 { 1, 1, 2, 2, 4, 4, 5, 5, 7, 7, 8, 9, 11, 12, 13, 14, 15, 17, 18, 19, 20 }, aid2 { 13, 21, 14, 22, 7, 9, 8, 10, 8, 11, 15, 10, 12, 16, 17, 18, 16, 19, 20, 21, 22 } } } } } }, 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 { 461, 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 5 }, { 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 3 }, { 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 '00000371C07B30000000000000000000000000000001224000003C40 00000000000000B1FE00001E0010000000080CA1960232C4B2C81440A801AD72D4048288242732 20089821B67CD80E66FAC4F5FB973DA8E6D411D8E9C7DBD9A39000008000040000200001000008 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-[2,3-bis(2-furyl)quinoxalin-6-yl]acetamide" }, { 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-[2,3-bis(2-furanyl)-6-quinoxalinyl]acetamide" }, { 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-[2,3-bis(furan-2-yl)quinoxalin-6-yl]acetamide" }, { 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-[2,3-bis(furan-2-yl)quinoxalin-6-yl]acetamide" }, { 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-[2,3-bis(furan-2-yl)quinoxalin-6-yl]ethanamide" }, { 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-[2,3-bis(2-furyl)quinoxalin-6-yl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H13N3O3/c1-11(22)19-12-6-7-13-14(10-12)21-18(1 6-5-3-9-24-16)17(20-13)15-4-2-8-23-15/h2-10H,1H3,(H,19,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WSVHHESJMVHQGF-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 "319.09569129" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H13N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "319.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1=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 "CC(=O)NC1=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 { 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 "319.09569129" } }, count { heavy-atom 24, 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 } } }