PC-Compounds ::= { { id { id cid 67694255 }, 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, 43, 44, 45, 46, 47, 48, 49, 50 }, element { s, o, o, o, o, o, n, n, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 28 }, aid2 { 29, 30, 9, 15, 16, 21, 13, 29, 30, 9, 10, 13, 28, 30, 50, 11, 12, 16, 31, 32, 33, 34, 35, 36, 37, 38, 14, 15, 17, 18, 39, 40, 19, 41, 20, 42, 20, 43, 44, 22, 23, 25, 45, 26, 46, 25, 26, 27, 47, 48, 28, 49, 29 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single } }, stereo { planar { left 27, ltop 24, lbottom 49, right 28, rtop 8, rbottom 29, parity any, 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, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 92128, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 74915, 10, -4 }, { 107073, 10, -4 }, { 55321, 10, -4 }, { 90437, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 65321, 10, -4 }, { 60321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 82347, 10, -4 }, { 97128, 10, -4 }, { 70087, 10, -4 }, { 66101, 10, -4 }, { 65321, 10, -4 }, { 71521, 10, -4 }, { 65321, 10, -4 }, { 6569, 10, -3 }, { 63421, 10, -4 }, { 54951, 10, -4 }, { 57875, 10, -4 }, { 6186, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 58612, 10, -4 }, { 86671, 10, -4 }, { 58612, 10, -4 }, { 86671, 10, -4 }, { 67272, 10, -4 }, { 91726, 10, -4 } }, y { { -45536, 10, -4 }, { 46488, 10, -4 }, { 11488, 10, -4 }, { 16488, 10, -4 }, { -50148, 10, -4 }, { -35831, 10, -4 }, { 31488, 10, -4 }, { -29444, 10, -4 }, { 41488, 10, -4 }, { 26488, 10, -4 }, { 41488, 10, -4 }, { 50148, 10, -4 }, { 26488, 10, -4 }, { 31488, 10, -4 }, { 41488, 10, -4 }, { 16488, 10, -4 }, { 26142, 10, -4 }, { 46835, 10, -4 }, { 3128, 10, -3 }, { 41696, 10, -4 }, { 1488, 10, -4 }, { -3512, 10, -4 }, { -3512, 10, -4 }, { -18512, 10, -4 }, { -13512, 10, -4 }, { -13512, 10, -4 }, { -28512, 10, -4 }, { -33512, 10, -4 }, { -43457, 10, -4 }, { -36876, 10, -4 }, { 25412, 10, -4 }, { 32314, 10, -4 }, { 35288, 10, -4 }, { 41488, 10, -4 }, { 47688, 10, -4 }, { 47048, 10, -4 }, { 55518, 10, -4 }, { 53248, 10, -4 }, { 17565, 10, -4 }, { 10662, 10, -4 }, { 19942, 10, -4 }, { 53034, 10, -4 }, { 28159, 10, -4 }, { 44817, 10, -4 }, { -412, 10, -4 }, { -412, 10, -4 }, { -16612, 10, -4 }, { -16612, 10, -4 }, { -31612, 10, -4 }, { -2338, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed }, aid1 { 14, 14, 15, 17, 18, 19, 21, 21, 22, 23, 24, 24, 27 }, aid2 { 15, 17, 18, 19, 20, 20, 22, 23, 25, 26, 25, 26, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 729, 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 6 }, { 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 '00000371E07B38004000000000000000000000000001600000003C60 80000000000000B14000001E04100000000C0CE1D806320683C004088802255250008208006422 100888018E0CC80E263684B53B8F3968E6E61198A98798C8208E20000000000800004000000000 100000000000000000'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 "4-[[4-[2-(2,2-dimethyl-4-oxo-1,3-benzoxazin-3-yl)ethoxy]ph enyl]methylene]thiazolidine-2,5-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 "4-[[4-[2-(2,2-dimethyl-4-oxo-1,3-benzoxazin-3-yl)ethoxy]ph enyl]methylidene]thiazolidine-2,5-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 "4-[[4-[2-(2,2-dimethyl-4-oxo-1,3-benzoxazin-3-yl)ethoxy]ph enyl]methylidene]-1,3-thiazolidine-2,5-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 "4-[[4-[2-(2,2-dimethyl-4-oxo-1,3-benzoxazin-3-yl)ethoxy]ph enyl]methylidene]-1,3-thiazolidine-2,5-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 "4-[[4-[2-(2,2-dimethyl-4-oxidanylidene-1,3-benzoxazin-3-yl )ethoxy]phenyl]methylidene]-1,3-thiazolidine-2,5-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 "4-[4-[2-(4-keto-2,2-dimethyl-1,3-benzoxazin-3-yl)ethoxy]be nzylidene]thiazolidine-2,5-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H20N2O5S/c1-22(2)24(19(25)16-5-3-4-6-18(16)29- 22)11-12-28-15-9-7-14(8-10-15)13-17-20(26)30-21(27)23-17/h3-10,13H,11-12H2,1-2 H3,(H,23,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SMZUUTPKOVPKCP-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 { 38, 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 "424.10929292" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H20N2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "424.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(N(C(=O)C2=CC=CC=C2O1)CCOC3=CC=C(C=C3)C=C4C(=O)SC(=O)N4 )C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(N(C(=O)C2=CC=CC=C2O1)CCOC3=CC=C(C=C3)C=C4C(=O)SC(=O)N4 )C" }, { 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 { 11, 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 "424.10929292" } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }