PC-Compound ::= { id { id cid 2176608 }, 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 }, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 10, 11, 12, 14, 18, 19, 8, 9, 12, 18, 19, 20, 16, 19, 37, 10, 26, 27, 11, 28, 29, 30, 31, 32, 33, 13, 15, 34, 15, 17, 35, 17, 18, 36, 21, 22, 23, 38, 24, 39, 25, 40, 25, 41, 42 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 16, ltop 7, lbottom 18, right 17, rtop 36, rbottom 14, parity opposite, type planar } }, 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 }, conformers { { x { { 955, 10, -2 }, { 63424, 10, -4 }, { 55202, 10, -4 }, { 2, 10, 0 }, { 80637, 10, -4 }, { 37601, 10, -4 }, { 32601, 10, -4 }, { 90147, 10, -4 }, { 78558, 10, -4 }, { 97579, 10, -4 }, { 85989, 10, -4 }, { 73205, 10, -4 }, { 74251, 10, -4 }, { 58424, 10, -4 }, { 65115, 10, -4 }, { 42601, 10, -4 }, { 48479, 10, -4 }, { 45691, 10, -4 }, { 29511, 10, -4 }, { 37601, 10, -4 }, { 2894, 10, -3 }, { 46261, 10, -4 }, { 2894, 10, -3 }, { 46261, 10, -4 }, { 37601, 10, -4 }, { 95033, 10, -4 }, { 87237, 10, -4 }, { 72809, 10, -4 }, { 75272, 10, -4 }, { 103327, 10, -4 }, { 100864, 10, -4 }, { 81103, 10, -4 }, { 889, 10, -2 }, { 7962, 10, -3 }, { 63826, 10, -4 }, { 45957, 10, -4 }, { 28956, 10, -4 }, { 23571, 10, -4 }, { 5163, 10, -3 }, { 23571, 10, -4 }, { 5163, 10, -3 }, { 37601, 10, -4 } }, y { { -4154, 10, -4 }, { 13841, 10, -4 }, { 2855, 10, -4 }, { 2855, 10, -4 }, { 9228, 10, -4 }, { 68, 10, -4 }, { 15456, 10, -4 }, { 12319, 10, -4 }, { -553, 10, -4 }, { 5627, 10, -4 }, { -7244, 10, -4 }, { 1592, 10, -3 }, { 25865, 10, -4 }, { 22501, 10, -4 }, { 29932, 10, -4 }, { 15456, 10, -4 }, { 23546, 10, -4 }, { 5945, 10, -4 }, { 5945, 10, -4 }, { -9932, 10, -4 }, { -14932, 10, -4 }, { -14932, 10, -4 }, { -24932, 10, -4 }, { -24932, 10, -4 }, { -29932, 10, -4 }, { 16136, 10, -4 }, { 17793, 10, -4 }, { 177, 10, -3 }, { -5811, 10, -4 }, { 3305, 10, -4 }, { 10885, 10, -4 }, { -11061, 10, -4 }, { -12719, 10, -4 }, { 28965, 10, -4 }, { 35997, 10, -4 }, { 2921, 10, -3 }, { 20472, 10, -4 }, { -11832, 10, -4 }, { -11832, 10, -4 }, { -28032, 10, -4 }, { -28032, 10, -4 }, { -36132, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 12, 13, 14, 20, 20, 21, 22, 23, 24 }, aid2 { 12, 14, 13, 15, 15, 21, 22, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 553, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07B38000000000000000000000000000001624000003C4000 00000000000001C000001E0010000000080CE1900631C483C004408800A55250008208002D2200 0888018E6CC88E6632C4B5BB9F3928ECC733D8E9E7BC0000000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(5E)-5-[(5-morpholino-2-furyl)methylene]-3-phenyl-imidazolid ine-2,4-dione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(5E)-5-[[5-(4-morpholinyl)-2-furanyl]methylidene]-3-phenylim idazolidine-2,4-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(5E)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-phenylimi dazolidine-2,4-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(5E)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-phenyl-im idazolidine-2,4-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(5E)-5-[(5-morpholino-2-furyl)methylene]-3-phenyl-hydantoin" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C18H17N3O4/c22-17-15(19-18(23)21(17)13-4-2-1-3-5-13 )12-14-6-7-16(25-14)20-8-10-24-11-9-20/h1-7,12H,8-11H2,(H,19,23)/b15-12+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "DMSXYYIILDMJHD-NTCAYCPXSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 339121906, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C18H17N3O4" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 33934528, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1COCCN1C2=CC=C(O2)C=C3C(=O)N(C(=O)N3)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1COCCN1C2=CC=C(O2)/C=C/3\C(=O)N(C(=O)N3)C4=CC=CC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 75, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 339121906, 10, -6 } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }