PC-Compounds ::= { { id { id cid 68937173 }, 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 }, element { zn, s, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 12, 12 }, aid2 { 6, 9, 11, 25, 11, 6, 7, 17, 8, 13, 9, 11, 14, 10, 15, 16, 18, 19, 12, 20, 21, 22, 23, 24 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 5, bottom 8, below 13, parity any, type tetrahedral }, tetrahedral { center 7, above 5, top 9, bottom 11, below 14, 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 }, conformers { { x { { 33184, 10, -4 }, { 35929, 10, -4 }, { 5897, 10, -4 }, { 11249, 10, -4 }, { 30929, 10, -4 }, { 39019, 10, -4 }, { 22839, 10, -4 }, { 4853, 10, -3 }, { 25929, 10, -4 }, { 55961, 10, -4 }, { 13328, 10, -4 }, { 65472, 10, -4 }, { 39989, 10, -4 }, { 21869, 10, -4 }, { 45619, 10, -4 }, { 53415, 10, -4 }, { 30929, 10, -4 }, { 26577, 10, -4 }, { 19864, 10, -4 }, { 58872, 10, -4 }, { 51075, 10, -4 }, { 63556, 10, -4 }, { 71368, 10, -4 }, { 67387, 10, -4 }, { 0, 10, 0 } }, y { { 0, 10, 0 }, { 47382, 10, -4 }, { 41473, 10, -4 }, { 25, 10, -1 }, { 31994, 10, -4 }, { 37872, 10, -4 }, { 37872, 10, -4 }, { 34782, 10, -4 }, { 47382, 10, -4 }, { 41473, 10, -4 }, { 34782, 10, -4 }, { 38383, 10, -4 }, { 31748, 10, -4 }, { 31748, 10, -4 }, { 29307, 10, -4 }, { 30964, 10, -4 }, { 25794, 10, -4 }, { 53548, 10, -4 }, { 48671, 10, -4 }, { 46947, 10, -4 }, { 4529, 10, -3 }, { 32486, 10, -4 }, { 36467, 10, -4 }, { 44279, 10, -4 }, { 39557, 10, -4 } }, style { annotation { wavy, wavy }, aid1 { 6, 7 }, aid2 { 8, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 151, 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 4 }, { 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 2 }, { 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 3 }, { 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 '00000371C06230004000000200000000000000000001600000000000 00000000000000000000001E04100800000828C5C004820802C002080800009008000000004000 10000081880000020000208020044000001000B000000000000000000000000000000000000000 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 "2-propylthiazolidine-4-carboxylic acid;zinc" }, { 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 "2-propyl-4-thiazolidinecarboxylic acid;zinc" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-propyl-1,3-thiazolidine-4-carboxylic acid;zinc" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-propyl-1,3-thiazolidine-4-carboxylic acid;zinc" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-propyl-1,3-thiazolidine-4-carboxylic acid;zinc" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-propylthiazolidine-4-carboxylic acid;zinc" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C7H13NO2S.Zn/c1-2-3-6-8-5(4-11-6)7(9)10;/h5-6,8H, 2-4H2,1H3,(H,9,10);" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZDDWVIVGIOWARJ-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 "238.995842" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C7H13NO2SZn" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "240.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC1NC(CS1)C(=O)O.[Zn]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC1NC(CS1)C(=O)O.[Zn]" }, { 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 { 746, 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 "238.995842" } }, 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 } } }