PC-Compounds ::= { { id { id cid 68118423 }, 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 }, element { s, s, o, o, o, o, n, c, c, c, c, c, c, c, c, 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, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 14, 15, 15, 15 }, aid2 { 8, 11, 4, 10, 13, 25, 14, 13, 14, 8, 9, 18, 10, 16, 11, 13, 17, 12, 19, 20, 21, 22, 23, 24, 15, 26, 27, 28 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 7, bottom 10, below 16, parity any, type tetrahedral }, tetrahedral { center 9, above 7, top 11, bottom 13, below 17, parity any, type tetrahedral }, tetrahedral { center 10, above 2, top 8, bottom 12, below 19, 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 }, conformers { { x { { 55929, 10, -4 }, { 75961, 10, -4 }, { 25896, 10, -4 }, { 85472, 10, -4 }, { 31249, 10, -4 }, { 90824, 10, -4 }, { 50929, 10, -4 }, { 59019, 10, -4 }, { 42839, 10, -4 }, { 6853, 10, -3 }, { 45929, 10, -4 }, { 70609, 10, -4 }, { 33328, 10, -4 }, { 92903, 10, -4 }, { 102413, 10, -4 }, { 59989, 10, -4 }, { 41869, 10, -4 }, { 50929, 10, -4 }, { 74426, 10, -4 }, { 46577, 10, -4 }, { 39864, 10, -4 }, { 64544, 10, -4 }, { 71898, 10, -4 }, { 76673, 10, -4 }, { 2, 10, 0 }, { 100498, 10, -4 }, { 10831, 10, -3 }, { 104329, 10, -4 } }, y { { 7455, 10, -4 }, { 1545, 10, -4 }, { 1545, 10, -4 }, { -1545, 10, -4 }, { -14928, 10, -4 }, { 14928, 10, -4 }, { -7934, 10, -4 }, { -2056, 10, -4 }, { -2056, 10, -4 }, { -5146, 10, -4 }, { 7455, 10, -4 }, { -14928, 10, -4 }, { -5146, 10, -4 }, { 5146, 10, -4 }, { 2056, 10, -4 }, { -818, 10, -3 }, { -818, 10, -3 }, { -14134, 10, -4 }, { -7062, 10, -4 }, { 1362, 10, -3 }, { 8744, 10, -4 }, { -16217, 10, -4 }, { -20992, 10, -4 }, { -13639, 10, -4 }, { -371, 10, -4 }, { -384, 10, -3 }, { 14, 10, -3 }, { 7953, 10, -4 } }, style { annotation { wavy, wavy, wavy }, aid1 { 8, 9, 10 }, aid2 { 7, 13, 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 { 261, 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 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 5 }, { 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 '00000371C07238006000000000000000000000000001600000000000 00000000000000000000001E04100800000828C5C004820802C0020A0800009008000000004000 10000081880000020000200020044000001000B000000000000000000000000000000000000000 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-(1-acetoxysulfanylethyl)thiazolidine-4-carboxylic acid" }, { 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-[1-(acetyloxythio)ethyl]-4-thiazolidinecarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(1-acetyloxysulfanylethyl)-1,3-thiazolidine-4-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(1-acetyloxysulfanylethyl)-1,3-thiazolidine-4-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(1-acetyloxysulfanylethyl)-1,3-thiazolidine-4-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[1-(acetoxythio)ethyl]thiazolidine-4-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C8H13NO4S2/c1-4(15-13-5(2)10)7-9-6(3-14-7)8(11)12 /h4,6-7,9H,3H2,1-2H3,(H,11,12)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SQFDPDPDSORYJX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -15, 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 "251.02860024" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C8H13NO4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "251.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C1NC(CS1)C(=O)O)SOC(=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C1NC(CS1)C(=O)O)SOC(=O)C" }, { 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 { 126, 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 "251.02860024" } }, count { heavy-atom 15, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }