PC-Compound ::= { id { id cid 9908833 }, 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, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 27, 27, 28 }, aid2 { 10, 26, 13, 17, 14, 19, 15, 18, 26, 11, 13, 15, 18, 26, 43, 10, 12, 29, 30, 18, 31, 14, 32, 33, 20, 21, 34, 35, 36, 37, 16, 17, 24, 25, 22, 23, 22, 38, 23, 39, 40, 41, 27, 42, 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, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 1, top 9, bottom 18, below 31, 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 { { 36636, 10, -4 }, { 123714, 10, -4 }, { 89073, 10, -4 }, { 123714, 10, -4 }, { 52158, 10, -4 }, { 2, 10, 0 }, { 115054, 10, -4 }, { 34945, 10, -4 }, { 54432, 10, -4 }, { 45772, 10, -4 }, { 106394, 10, -4 }, { 63092, 10, -4 }, { 115054, 10, -4 }, { 97734, 10, -4 }, { 123714, 10, -4 }, { 132375, 10, -4 }, { 132375, 10, -4 }, { 44727, 10, -4 }, { 80413, 10, -4 }, { 63092, 10, -4 }, { 71753, 10, -4 }, { 71753, 10, -4 }, { 80413, 10, -4 }, { 141314, 10, -4 }, { 141314, 10, -4 }, { 29945, 10, -4 }, { 150375, 10, -4 }, { 150375, 10, -4 }, { 58418, 10, -4 }, { 50447, 10, -4 }, { 45447, 10, -4 }, { 102408, 10, -4 }, { 110379, 10, -4 }, { 112933, 10, -4 }, { 108948, 10, -4 }, { 101719, 10, -4 }, { 93748, 10, -4 }, { 57723, 10, -4 }, { 71753, 10, -4 }, { 71753, 10, -4 }, { 85782, 10, -4 }, { 141242, 10, -4 }, { 32424, 10, -4 }, { 141242, 10, -4 }, { 155732, 10, -4 }, { 155732, 10, -4 } }, y { { 13894, 10, -4 }, { 14827, 10, -4 }, { -5173, 10, -4 }, { -15173, 10, -4 }, { -681, 10, -3 }, { 7508, 10, -4 }, { -173, 10, -4 }, { -2198, 10, -4 }, { 14827, 10, -4 }, { 9827, 10, -4 }, { -5173, 10, -4 }, { 9827, 10, -4 }, { 9827, 10, -4 }, { -173, 10, -4 }, { -5173, 10, -4 }, { -173, 10, -4 }, { 9827, 10, -4 }, { -119, 10, -4 }, { -173, 10, -4 }, { -173, 10, -4 }, { 14827, 10, -4 }, { -5173, 10, -4 }, { 9827, 10, -4 }, { -552, 10, -3 }, { 15173, 10, -4 }, { 6463, 10, -4 }, { -381, 10, -4 }, { 10035, 10, -4 }, { 19576, 10, -4 }, { 19576, 10, -4 }, { 16018, 10, -4 }, { -9923, 10, -4 }, { -9923, 10, -4 }, { 15653, 10, -4 }, { 875, 10, -3 }, { 4576, 10, -4 }, { 4576, 10, -4 }, { -3273, 10, -4 }, { 21027, 10, -4 }, { -11373, 10, -4 }, { 12927, 10, -4 }, { -1172, 10, -3 }, { -7862, 10, -4 }, { 21373, 10, -4 }, { -3502, 10, -4 }, { 13156, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 12, 12, 16, 16, 17, 19, 19, 20, 21, 24, 25, 27 }, aid2 { 9, 20, 21, 17, 24, 25, 22, 23, 22, 23, 27, 28, 28 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 607, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E07B38004000000000000000000000000001600000003C6080 000000000000B14000001E04100000000C04E5D806B00683C00408880221521000820800642010 0888010E0CC80E2636A4B51B8F3968E6F63198A98798C8A08E2000000000080000400000000010 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "5-[[4-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl] thiazolidine-2,4-dione" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "5-[[4-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl] thiazolidine-2,4-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "5-[[4-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethoxy]phenyl]methyl] -1,3-thiazolidine-2,4-dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "5-[[4-[2-(4-oxidanylidene-2H-1,3-benzoxazin-3-yl)ethoxy]phen yl]methyl]-1,3-thiazolidine-2,4-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "5-[4-[2-(4-keto-2H-1,3-benzoxazin-3-yl)ethoxy]benzyl]thiazol idine-2,4-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C20H18N2O5S/c23-18-17(28-20(25)21-18)11-13-5-7-14(8 -6-13)26-10-9-22-12-27-16-4-2-1-3-15(16)19(22)24/h1-8,17H,9-12H2,(H,21,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "RFMNEXVCPAPDRA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 398093643, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C20H18N2O5S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 39843232, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1N(C(=O)C2=CC=CC=C2O1)CCOC3=CC=C(C=C3)CC4C(=O)NC(=O)S4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1N(C(=O)C2=CC=CC=C2O1)CCOC3=CC=C(C=C3)CC4C(=O)NC(=O)S4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 11, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 398093643, 10, -6 } } }, 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 5 } }