PC-Compounds ::= { { id { id cid 1990024 }, 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 }, element { o, o, o, o, n, n, n, 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, 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 }, aid2 { 10, 11, 12, 14, 18, 19, 8, 9, 12, 17, 19, 31, 18, 19, 32, 10, 20, 21, 11, 22, 23, 24, 25, 26, 27, 13, 15, 28, 15, 16, 29, 17, 30, 18 }, 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 } }, stereo { planar { left 16, ltop 14, lbottom 30, right 17, rtop 6, rbottom 18, parity same, 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 }, conformers { { x { { 41756, 10, -4 }, { 33666, 10, -4 }, { 2, 10, 0 }, { 54432, 10, -4 }, { 41756, 10, -4 }, { 44727, 10, -4 }, { 36636, 10, -4 }, { 50416, 10, -4 }, { 33096, 10, -4 }, { 50416, 10, -4 }, { 33096, 10, -4 }, { 41756, 10, -4 }, { 49846, 10, -4 }, { 36756, 10, -4 }, { 46756, 10, -4 }, { 30878, 10, -4 }, { 34945, 10, -4 }, { 29945, 10, -4 }, { 45772, 10, -4 }, { 52537, 10, -4 }, { 56522, 10, -4 }, { 2699, 10, -3 }, { 30975, 10, -4 }, { 56522, 10, -4 }, { 52537, 10, -4 }, { 30975, 10, -4 }, { 2699, 10, -3 }, { 55742, 10, -4 }, { 504, 10, -2 }, { 24712, 10, -4 }, { 49334, 10, -4 }, { 35348, 10, -4 } }, y { { 42385, 10, -4 }, { 6507, 10, -4 }, { -29934, 10, -4 }, { -37253, 10, -4 }, { 22385, 10, -4 }, { -22308, 10, -4 }, { -36321, 10, -4 }, { 27385, 10, -4 }, { 27385, 10, -4 }, { 37385, 10, -4 }, { 37385, 10, -4 }, { 12385, 10, -4 }, { 6507, 10, -4 }, { -3003, 10, -4 }, { -3003, 10, -4 }, { -11094, 10, -4 }, { -20229, 10, -4 }, { -28889, 10, -4 }, { -32253, 10, -4 }, { 21559, 10, -4 }, { 28462, 10, -4 }, { 28462, 10, -4 }, { 21559, 10, -4 }, { 36308, 10, -4 }, { 43211, 10, -4 }, { 43211, 10, -4 }, { 36308, 10, -4 }, { 8423, 10, -4 }, { -8019, 10, -4 }, { -10445, 10, -4 }, { -18159, 10, -4 }, { -42385, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 12, 13, 14 }, aid2 { 12, 14, 13, 15, 15 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 417, 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 2 }, { 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 2 }, { 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 '00000371C07338000000000000000000000000000001624000002C00 00000000000000018000001E0010000000080CE19006318483C004408800A55250008208002D22 000888018E6CC88E6632C4B5BB9F1928ECC733D8E9C6BC00000000000000000000000000000000 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 "(5Z)-5-[(5-morpholino-2-furyl)methylene]imidazolidine-2,4- dione" }, { 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 "(5Z)-5-[[5-(4-morpholinyl)-2-furanyl]methylidene]imidazoli dine-2,4-dione" }, { 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 "(5Z)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]imi dazolidine-2,4-dione" }, { 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 "(5Z)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]imidazolid ine-2,4-dione" }, { 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 "(5Z)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]imidazolid ine-2,4-dione" }, { 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 "(5Z)-5-[(5-morpholino-2-furyl)methylene]hydantoin" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C12H13N3O4/c16-11-9(13-12(17)14-11)7-8-1-2-10(19- 8)15-3-5-18-6-4-15/h1-2,7H,3-6H2,(H2,13,14,16,17)/b9-7-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HGERUGFZJKAXOY-CLFYSBASSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 3, 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 "263.09060590" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C12H13N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "263.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COCCN1C2=CC=C(O2)C=C3C(=O)NC(=O)N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COCCN1C2=CC=C(O2)/C=C\3/C(=O)NC(=O)N3" }, { 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 { 838, 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 "263.09060590" } }, count { heavy-atom 19, 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 -1 } } }