PC-Compounds ::= { { id { id cid 5415914 }, 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 14, rbottom 36, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 2, 10, 0 }, { 47026, 10, -4 }, { 67598, 10, -4 }, { 32396, 10, -4 }, { 3732, 10, -3 }, { 49997, 10, -4 }, { 44997, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 55116, 10, -4 }, { 56808, 10, -4 }, { 61808, 10, -4 }, { 54997, 10, -4 }, { 60875, 10, -4 }, { 58087, 10, -4 }, { 41907, 10, -4 }, { 49997, 10, -4 }, { 58657, 10, -4 }, { 41337, 10, -4 }, { 58657, 10, -4 }, { 41337, 10, -4 }, { 49997, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 56405, 10, -4 }, { 67974, 10, -4 }, { 67041, 10, -4 }, { 41353, 10, -4 }, { 64027, 10, -4 }, { 35967, 10, -4 }, { 64027, 10, -4 }, { 35967, 10, -4 }, { 49997, 10, -4 } }, y { { 42319, 10, -4 }, { 17374, 10, -4 }, { -14532, 10, -4 }, { -14532, 10, -4 }, { 32319, 10, -4 }, { -17319, 10, -4 }, { -1931, 10, -4 }, { 27319, 10, -4 }, { 42319, 10, -4 }, { 32319, 10, -4 }, { 47319, 10, -4 }, { 27319, 10, -4 }, { 31387, 10, -4 }, { 15295, 10, -4 }, { 23955, 10, -4 }, { -1931, 10, -4 }, { 6159, 10, -4 }, { -11441, 10, -4 }, { -11441, 10, -4 }, { -27319, 10, -4 }, { -32319, 10, -4 }, { -32319, 10, -4 }, { -42319, 10, -4 }, { -42319, 10, -4 }, { -47319, 10, -4 }, { 2257, 10, -3 }, { 2257, 10, -3 }, { 41243, 10, -4 }, { 48145, 10, -4 }, { 33396, 10, -4 }, { 26493, 10, -4 }, { 52069, 10, -4 }, { 52069, 10, -4 }, { 37451, 10, -4 }, { 24603, 10, -4 }, { 5511, 10, -4 }, { 3085, 10, -4 }, { -29219, 10, -4 }, { -29219, 10, -4 }, { -45419, 10, -4 }, { -45419, 10, -4 }, { -53519, 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 "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 553, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B38000000000000000000000000000001624000003C40 0000000000000001C000001E0010000000080CE1900631C483C004408800A55250008208002D22 000888018E6CC88E6632C4B5BB9F3928ECC733D8E9E7BC00000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5Z)-5-[(5-morpholino-2-furyl)methylene]-3-phenyl-imidazol idine-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 "2021.10.14" }, value sval "(5Z)-5-[[5-(4-morpholinyl)-2-furanyl]methylidene]-3-phenyl imidazolidine-2,4-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5Z)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3- phenylimidazolidine-2,4-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5Z)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-phenyli midazolidine-2,4-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5Z)-5-[(5-morpholin-4-ylfuran-2-yl)methylidene]-3-phenyl- imidazolidine-2,4-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(5Z)-5-[(5-morpholino-2-furyl)methylene]-3-phenyl-hydantoin" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, 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 "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DMSXYYIILDMJHD-QINSGFPZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "339.12190603" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H17N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "339.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, 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 "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 75, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "339.12190603" } }, 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 -1 } } }