PC-Compounds ::= { { id { id cid 69945826 }, 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 }, 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, 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, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 18, 19, 19, 20, 20, 21, 21, 22, 23, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 17, 24, 13, 18, 14, 21, 15, 17, 24, 11, 13, 15, 9, 24, 38, 10, 17, 29, 12, 30, 31, 14, 32, 33, 19, 20, 34, 35, 36, 37, 16, 18, 25, 26, 22, 39, 23, 40, 22, 23, 41, 42, 27, 43, 28, 44, 28, 45, 46 }, 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, double, single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 8, top 10, bottom 17, below 29, parity any, type tetrahedral } }, 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 }, conformers { { x { { 135429, 10, -4 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 118216, 10, -4 }, { 150375, 10, -4 }, { 55321, 10, -4 }, { 133738, 10, -4 }, { 124603, 10, -4 }, { 115942, 10, -4 }, { 63981, 10, -4 }, { 107282, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 125648, 10, -4 }, { 38, 10, -1 }, { 107282, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 140429, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 124927, 10, -4 }, { 119928, 10, -4 }, { 111957, 10, -4 }, { 59996, 10, -4 }, { 67966, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 76626, 10, -4 }, { 68656, 10, -4 }, { 135027, 10, -4 }, { 112651, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 84592, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { -459, 10, -3 }, { 12434, 10, -4 }, { -7566, 10, -4 }, { -17566, 10, -4 }, { -9202, 10, -4 }, { 5115, 10, -4 }, { -2566, 10, -4 }, { 11501, 10, -4 }, { 7434, 10, -4 }, { 12434, 10, -4 }, { -7566, 10, -4 }, { 7434, 10, -4 }, { 7434, 10, -4 }, { -2566, 10, -4 }, { -7566, 10, -4 }, { -2566, 10, -4 }, { -2511, 10, -4 }, { 7434, 10, -4 }, { -2566, 10, -4 }, { 12434, 10, -4 }, { -2566, 10, -4 }, { -7566, 10, -4 }, { 7434, 10, -4 }, { 407, 10, -3 }, { -7913, 10, -4 }, { 12781, 10, -4 }, { -2774, 10, -4 }, { 7642, 10, -4 }, { 13626, 10, -4 }, { 17184, 10, -4 }, { 17184, 10, -4 }, { -12315, 10, -4 }, { -12315, 10, -4 }, { 6357, 10, -4 }, { 1326, 10, -3 }, { 2184, 10, -4 }, { 2184, 10, -4 }, { 17566, 10, -4 }, { -5666, 10, -4 }, { 18634, 10, -4 }, { -13766, 10, -4 }, { 10534, 10, -4 }, { -14112, 10, -4 }, { 1898, 10, -3 }, { -5895, 10, -4 }, { 10763, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 12, 12, 16, 16, 18, 19, 20, 21, 21, 25, 26, 27 }, aid2 { 10, 19, 20, 18, 25, 26, 22, 23, 22, 23, 27, 28, 28 } } } } } }, 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 { 607, 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 6 }, { 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 80000000000000B14000001E04100000000C2CE1D806300683C004088802215210008208006420 100888818E0CC80E2636A4B53B8F3968E6F61198A98798C8A08E20000000000800004000000000 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-(4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methy l]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-(4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methy l]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-(4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]pheny l]methyl]-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-(4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methy l]-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-(4-oxidanylidene-2H-1,3-benzoxazin-3-yl)ethoxy]ph enyl]methyl]-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-2H-1,3-benzoxazin-3-yl)ethoxy]benzyl]thiaz olidine-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/C20H18N2O5S/c23-18-15-3-1-2-4-17(15)27-12-22(18)9 -10-26-14-7-5-13(6-8-14)11-16-19(24)28-20(25)21-16/h1-8,16H,9-12H2,(H,21,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XQMMABKCMQWYMY-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 { 3, 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 "398.09364285" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H18N2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "398.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1N(C(=O)C2=CC=CC=C2O1)CCOC3=CC=C(C=C3)CC4C(=O)SC(=O)N4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1N(C(=O)C2=CC=CC=C2O1)CCOC3=CC=C(C=C3)CC4C(=O)SC(=O)N4" }, { 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 "398.09364285" } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }