PC-Compound ::= { id { id cid 69912427 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18 }, element { s, o, o, o, o, n, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9 }, aid2 { 7, 9, 10, 17, 11, 18, 10, 11, 8, 9, 16, 8, 10, 12, 13, 14, 11, 15 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 10, below 12, parity any, type tetrahedral }, tetrahedral { center 9, above 1, top 6, bottom 11, below 15, 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 }, conformers { { x { { 49467, 10, -4 }, { 23644, 10, -4 }, { 695, 10, -2 }, { 37657, 10, -4 }, { 64147, 10, -4 }, { 44467, 10, -4 }, { 39467, 10, -4 }, { 36377, 10, -4 }, { 52558, 10, -4 }, { 3359, 10, -3 }, { 62068, 10, -4 }, { 42282, 10, -4 }, { 30713, 10, -4 }, { 33277, 10, -4 }, { 56942, 10, -4 }, { 44467, 10, -4 }, { 2, 10, 0 }, { 75396, 10, -4 } }, y { { 2578, 10, -4 }, { 9623, 10, -4 }, { -3331, 10, -4 }, { 19804, 10, -4 }, { -19804, 10, -4 }, { -1281, 10, -3 }, { 2578, 10, -4 }, { -6932, 10, -4 }, { -6932, 10, -4 }, { 10668, 10, -4 }, { -10022, 10, -4 }, { 8103, 10, -4 }, { -441, 10, -3 }, { -12302, 10, -4 }, { -2548, 10, -4 }, { -1901, 10, -3 }, { 14639, 10, -4 }, { -5247, 10, -4 } }, style { annotation { wavy, wavy }, aid1 { 7, 9 }, aid2 { 10, 11 } } } } } }, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 195, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '0000037180623800400000000000000000000000000160000000000000 000000000000000000001E04100800000800C5C004800802C00208080000900800000000400010 000081880000020008000020044000021000B00000000000000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "thiazolidine-2,5-dicarboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "thiazolidine-2,5-dicarboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1,3-thiazolidine-2,5-dicarboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1,3-thiazolidine-2,5-dicarboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "thiazolidine-2,5-dicarboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C5H7NO4S/c7-4(8)2-1-6-3(11-2)5(9)10/h2-3,6H,1H2,(H, 7,8)(H,9,10)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "MHYDCGKGQSLYRH-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { -27, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 177009579, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C5H7NO4S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 17717838, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1C(SC(N1)C(=O)O)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1C(SC(N1)C(=O)O)C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 112, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 177009579, 10, -6 } } }, count { heavy-atom 11, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }