PC-Compounds ::= { { id { id cid 20976709 }, 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, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 14, 14, 14 }, aid2 { 8, 10, 12, 14, 13, 27, 13, 15, 28, 15, 8, 9, 18, 11, 16, 10, 13, 17, 21, 22, 12, 19, 20, 23, 24, 15, 25, 26 }, order { single, single, single, single, single, single, double, single, single, double, 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 11, below 16, parity any, type tetrahedral }, tetrahedral { center 9, above 7, top 10, bottom 13, below 17, 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 }, { 85472, 10, -4 }, { 25896, 10, -4 }, { 31249, 10, -4 }, { 109845, 10, -4 }, { 104493, 10, -4 }, { 50929, 10, -4 }, { 59019, 10, -4 }, { 42839, 10, -4 }, { 45929, 10, -4 }, { 6853, 10, -3 }, { 75961, 10, -4 }, { 33328, 10, -4 }, { 92903, 10, -4 }, { 102413, 10, -4 }, { 59989, 10, -4 }, { 41869, 10, -4 }, { 50929, 10, -4 }, { 65619, 10, -4 }, { 73415, 10, -4 }, { 46577, 10, -4 }, { 39864, 10, -4 }, { 78872, 10, -4 }, { 71075, 10, -4 }, { 95814, 10, -4 }, { 88017, 10, -4 }, { 2, 10, 0 }, { 115741, 10, -4 } }, y { { 10545, 10, -4 }, { 1545, 10, -4 }, { 4635, 10, -4 }, { -11838, 10, -4 }, { 11838, 10, -4 }, { -4635, 10, -4 }, { -4844, 10, -4 }, { 1034, 10, -4 }, { 1034, 10, -4 }, { 10545, 10, -4 }, { -2056, 10, -4 }, { 4635, 10, -4 }, { -2056, 10, -4 }, { 8236, 10, -4 }, { 5146, 10, -4 }, { -509, 10, -3 }, { -509, 10, -3 }, { -11044, 10, -4 }, { -753, 10, -3 }, { -5873, 10, -4 }, { 16711, 10, -4 }, { 11834, 10, -4 }, { 1011, 10, -3 }, { 8452, 10, -4 }, { 13711, 10, -4 }, { 12054, 10, -4 }, { 2719, 10, -4 }, { 9922, 10, -4 } }, style { annotation { wavy, wavy }, aid1 { 8, 9 }, aid2 { 11, 13 } } } } } }, 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 { 249, 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 3 }, { 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 6 }, { 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 00000000000000000000001E04100800000828C5C004800802C002080800009008000000004000 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-[2-(carboxymethylsulfanyl)ethyl]thiazolidine-4-carboxyli c 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-[2-(carboxymethylthio)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-[2-(carboxymethylsulfanyl)ethyl]-1,3-thiazolidine-4-carb oxylic 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-[2-(carboxymethylsulfanyl)ethyl]-1,3-thiazolidine-4-carb oxylic 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-[2-(2-hydroxy-2-oxoethylsulfanyl)ethyl]-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-[2-(carboxymethylthio)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/c10-7(11)4-14-2-1-6-9-5(3-15-6)8(12)13 /h5-6,9H,1-4H2,(H,10,11)(H,12,13)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "XUKUSRQRTHWIQG-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 { -17, 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 "C1C(NC(S1)CCSCC(=O)O)C(=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)CCSCC(=O)O)C(=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 { 137, 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 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 } } }