PC-Compounds ::= { { id { id cid 67694248 }, 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 }, 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, 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, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 29, 29, 29 }, aid2 { 18, 28, 13, 17, 16, 21, 15, 18, 28, 11, 13, 15, 9, 28, 39, 10, 18, 30, 12, 31, 32, 16, 33, 34, 19, 20, 35, 36, 15, 17, 22, 37, 38, 23, 24, 40, 25, 41, 24, 25, 27, 42, 26, 43, 44, 45, 27, 29, 46, 47, 48, 49 }, 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, double, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 8, top 10, bottom 18, below 30, 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, 47, 48, 49 }, conformers { { x { { 14907, 10, -3 }, { 55301, 10, -4 }, { 89942, 10, -4 }, { 55301, 10, -4 }, { 144458, 10, -4 }, { 148138, 10, -4 }, { 63961, 10, -4 }, { 134289, 10, -4 }, { 133244, 10, -4 }, { 124583, 10, -4 }, { 72622, 10, -4 }, { 115923, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 81282, 10, -4 }, { 46641, 10, -4 }, { 142379, 10, -4 }, { 107263, 10, -4 }, { 115923, 10, -4 }, { 98602, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 98602, 10, -4 }, { 107263, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 14407, 10, -3 }, { 2, 10, 0 }, { 128044, 10, -4 }, { 128569, 10, -4 }, { 120598, 10, -4 }, { 68636, 10, -4 }, { 76607, 10, -4 }, { 70067, 10, -4 }, { 66082, 10, -4 }, { 85267, 10, -4 }, { 77297, 10, -4 }, { 129681, 10, -4 }, { 107263, 10, -4 }, { 121292, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 93233, 10, -4 }, { 107263, 10, -4 }, { 23284, 10, -4 }, { 23121, 10, -4 }, { 14643, 10, -4 }, { 16879, 10, -4 } }, y { { 2212, 10, -4 }, { 10576, 10, -4 }, { -9424, 10, -4 }, { -19424, 10, -4 }, { 19424, 10, -4 }, { -15584, 10, -4 }, { -4424, 10, -4 }, { -437, 10, -3 }, { 5576, 10, -4 }, { 10576, 10, -4 }, { -9424, 10, -4 }, { 5576, 10, -4 }, { 5576, 10, -4 }, { -4424, 10, -4 }, { -9424, 10, -4 }, { -4424, 10, -4 }, { 5576, 10, -4 }, { 9643, 10, -4 }, { 10576, 10, -4 }, { -4424, 10, -4 }, { -4424, 10, -4 }, { -9771, 10, -4 }, { 10922, 10, -4 }, { 5576, 10, -4 }, { -9424, 10, -4 }, { 5784, 10, -4 }, { -4633, 10, -4 }, { -6449, 10, -4 }, { 10817, 10, -4 }, { 2199, 10, -4 }, { 15325, 10, -4 }, { 15325, 10, -4 }, { -14174, 10, -4 }, { -14174, 10, -4 }, { 4499, 10, -4 }, { 11402, 10, -4 }, { 325, 10, -4 }, { 325, 10, -4 }, { -8518, 10, -4 }, { 16776, 10, -4 }, { -7524, 10, -4 }, { -15971, 10, -4 }, { 17122, 10, -4 }, { 8676, 10, -4 }, { -15624, 10, -4 }, { -7753, 10, -4 }, { 16174, 10, -4 }, { 13938, 10, -4 }, { 546, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 12, 12, 14, 14, 17, 19, 20, 21, 21, 22, 23, 26 }, aid2 { 10, 19, 20, 17, 22, 23, 24, 25, 24, 25, 27, 26, 27 } } } } } }, 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 { 637, 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 80000000000000B14000001E04100000000C2CE1D806320683C004088802215210008208006420 100888818E0CC80E2636A4B53B8F3968E6F61198A98798C8B08E6000010000080000C000020000 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-(7-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phe nyl]methyl]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-(7-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phe nyl]methyl]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-(7-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)eth oxy]phenyl]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-(7-methyl-4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phe nyl]methyl]-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-(7-methyl-4-oxidanylidene-2H-1,3-benzoxazin-3-yl) ethoxy]phenyl]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-7-methyl-2H-1,3-benzoxazin-3-yl)ethoxy]ben zyl]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/C21H20N2O5S/c1-13-2-7-16-18(10-13)28-12-23(19(16) 24)8-9-27-15-5-3-14(4-6-15)11-17-20(25)29-21(26)22-17/h2-7,10,17H,8-9,11-12H2, 1H3,(H,22,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "TYXKAIUEVFZEBI-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 { 34, 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 "412.10929292" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H20N2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "412.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC2=C(C=C1)C(=O)N(CO2)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 "CC1=CC2=C(C=C1)C(=O)N(CO2)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 "412.10929292" } }, count { heavy-atom 29, 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 } } }