PC-Compounds ::= { { id { id cid 16358576 }, 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, o, o, n, n, n, 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, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 13, 13, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 10, 11, 12, 18, 24, 14, 9, 10, 11, 10, 12, 13, 14, 15, 29, 14, 25, 26, 12, 16, 17, 18, 27, 28, 19, 30, 20, 31, 22, 21, 32, 21, 33, 35, 23, 34, 24, 36, 37 }, order { double, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, 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 { { 55202, 10, -4 }, { 26723, 10, -4 }, { 2, 10, 0 }, { 49009, 10, -4 }, { 34466, 10, -4 }, { 42601, 10, -4 }, { 37601, 10, -4 }, { 50289, 10, -4 }, { 48479, 10, -4 }, { 45691, 10, -4 }, { 32601, 10, -4 }, { 29511, 10, -4 }, { 37601, 10, -4 }, { 44411, 10, -4 }, { 46222, 10, -4 }, { 2894, 10, -3 }, { 46261, 10, -4 }, { 521, 10, -2 }, { 2894, 10, -3 }, { 46261, 10, -4 }, { 37601, 10, -4 }, { 621, 10, -2 }, { 6519, 10, -3 }, { 571, 10, -2 }, { 52786, 10, -4 }, { 53619, 10, -4 }, { 41915, 10, -4 }, { 41082, 10, -4 }, { 56455, 10, -4 }, { 23571, 10, -4 }, { 5163, 10, -3 }, { 23571, 10, -4 }, { 5163, 10, -3 }, { 65744, 10, -4 }, { 37601, 10, -4 }, { 71086, 10, -4 }, { 571, 10, -2 } }, y { { -18871, 10, -4 }, { 1819, 10, -4 }, { -18871, 10, -4 }, { 45781, 10, -4 }, { 12, 10, -1 }, { -6271, 10, -4 }, { -21659, 10, -4 }, { 19045, 10, -4 }, { 1819, 10, -4 }, { -15781, 10, -4 }, { -6271, 10, -4 }, { -15781, 10, -4 }, { -31659, 10, -4 }, { 10955, 10, -4 }, { 2818, 10, -3 }, { -36659, 10, -4 }, { -36659, 10, -4 }, { 36271, 10, -4 }, { -46659, 10, -4 }, { -46659, 10, -4 }, { -51659, 10, -4 }, { 36271, 10, -4 }, { 45781, 10, -4 }, { 51659, 10, -4 }, { -264, 10, -3 }, { 5286, 10, -4 }, { 3264, 10, -3 }, { 24714, 10, -4 }, { 18397, 10, -4 }, { -33559, 10, -4 }, { -33559, 10, -4 }, { -49759, 10, -4 }, { -49759, 10, -4 }, { 31255, 10, -4 }, { -57859, 10, -4 }, { 47697, 10, -4 }, { 57859, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 13, 13, 16, 17, 18, 19, 20, 22, 23 }, aid2 { 18, 24, 16, 17, 19, 20, 22, 21, 21, 23, 24 } } } } } }, 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 { 544, 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 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 '00000371C07B38000000000000000000000000000001624000003000 0000000000000001C000001E0010000000080CE1900631C483C004408800AD52D0008208002522 000888818E6CC88E6632C4B5BB973928ECD733D8E9A79811020000000000000000000000000000 000000000000000000'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-furylmethyl)-2-(2,4,5-trioxo-3-phenyl-imidazolidin-1- 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-furanylmethyl)-2-(2,4,5-trioxo-3-phenyl-1-imidazolidi nyl)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-(furan-2-ylmethyl)-2-(2,4,5-trioxo-3-phenylimidaz olidin-1-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-(furan-2-ylmethyl)-2-(2,4,5-trioxo-3-phenylimidazolidin- 1-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-(furan-2-ylmethyl)-2-[2,4,5-tris(oxidanylidene)-3-phenyl -imidazolidin-1-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-furfuryl)-2-(2,4,5-triketo-3-phenyl-imidazolidin-1-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/C16H13N3O5/c20-13(17-9-12-7-4-8-24-12)10-18-14(21 )15(22)19(16(18)23)11-5-2-1-3-6-11/h1-8H,9-10H2,(H,17,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MZDGROVIRZOZBN-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 { 1, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "327.08552052" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H13N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "327.29" }, { 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=C(C=C1)N2C(=O)C(=O)N(C2=O)CC(=O)NCC3=CC=CO3" }, { 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=C(C=C1)N2C(=O)C(=O)N(C2=O)CC(=O)NCC3=CC=CO3" }, { 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 { 999, 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 "327.08552052" } }, 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 } } }