PC-Compounds ::= { { id { id cid 22302524 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { s, o, o, o, o, o, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10 }, aid2 { 9, 10, 11, 18, 12, 19, 11, 12, 20, 21, 8, 10, 17, 9, 11, 13, 14, 15, 12, 16 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 9, bottom 11, below 13, parity any, type tetrahedral }, tetrahedral { center 10, above 1, top 7, bottom 12, below 16, 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 }, conformers { { x { { 35929, 10, -4 }, { 5897, 10, -4 }, { 55961, 10, -4 }, { 11249, 10, -4 }, { 50609, 10, -4 }, { 30929, 10, -4 }, { 30929, 10, -4 }, { 22839, 10, -4 }, { 25929, 10, -4 }, { 39019, 10, -4 }, { 13328, 10, -4 }, { 4853, 10, -3 }, { 21869, 10, -4 }, { 26577, 10, -4 }, { 19864, 10, -4 }, { 39989, 10, -4 }, { 30929, 10, -4 }, { 0, 10, 0 }, { 61858, 10, -4 }, { 36298, 10, -4 }, { 25559, 10, -4 } }, y { { 22382, 10, -4 }, { 16473, 10, -4 }, { 16473, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 48548, 10, -4 }, { 6994, 10, -4 }, { 12872, 10, -4 }, { 22382, 10, -4 }, { 12872, 10, -4 }, { 9781, 10, -4 }, { 9781, 10, -4 }, { 6748, 10, -4 }, { 28548, 10, -4 }, { 23671, 10, -4 }, { 6748, 10, -4 }, { 794, 10, -4 }, { 14557, 10, -4 }, { 14557, 10, -4 }, { 51648, 10, -4 }, { 51648, 10, -4 } }, style { annotation { wavy, wavy }, aid1 { 8, 10 }, aid2 { 11, 12 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 195, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C06238004000000000000000000000000001600000000000 00000000000000000000001E04100800000828C5C004800802C002080800009008000000004000 10000081880000020000200020004000001000B000000000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "thiazolidine-2,4-dicarboxylic acid;hydrate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "thiazolidine-2,4-dicarboxylic acid;hydrate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,3-thiazolidine-2,4-dicarboxylic acid;hydrate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,3-thiazolidine-2,4-dicarboxylic acid;hydrate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,3-thiazolidine-2,4-dicarboxylic acid;hydrate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "thiazolidine-2,4-dicarboxylic acid;hydrate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C5H7NO4S.H2O/c7-4(8)2-1-11-3(6-2)5(9)10;/h2-3,6H, 1H2,(H,7,8)(H,9,10);1H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FGQGIULHTAHHEZ-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "195.02014356" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C5H9NO5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "195.20" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1C(NC(S1)C(=O)O)C(=O)O.O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1C(NC(S1)C(=O)O)C(=O)O.O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 113, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "195.02014356" } }, count { heavy-atom 12, 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 2, tautomers -1 } } }