PC-Compounds ::= { { id { id cid 57812779 }, 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, 29, 30, 31, 32, 33 }, element { s, s, o, o, o, o, o, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 9, 11, 12, 15, 14, 30, 14, 15, 18, 33, 18, 9, 10, 20, 12, 13, 11, 14, 19, 21, 22, 23, 24, 25, 26, 27, 16, 17, 28, 29, 18, 31, 32 }, order { single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 8, bottom 12, below 13, parity any, type tetrahedral }, tetrahedral { center 10, above 8, top 11, bottom 14, below 19, parity clockwise, 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, 29, 30, 31, 32, 33 }, conformers { { x { { 55929, 10, -4 }, { 74842, 10, -4 }, { 25896, 10, -4 }, { 31249, 10, -4 }, { 76652, 10, -4 }, { 112366, 10, -4 }, { 110555, 10, -4 }, { 50929, 10, -4 }, { 59019, 10, -4 }, { 42839, 10, -4 }, { 45929, 10, -4 }, { 64897, 10, -4 }, { 6853, 10, -3 }, { 33328, 10, -4 }, { 8072, 10, -3 }, { 90665, 10, -4 }, { 96543, 10, -4 }, { 106488, 10, -4 }, { 41869, 10, -4 }, { 50929, 10, -4 }, { 46577, 10, -4 }, { 39864, 10, -4 }, { 59324, 10, -4 }, { 66606, 10, -4 }, { 70445, 10, -4 }, { 74426, 10, -4 }, { 66614, 10, -4 }, { 96238, 10, -4 }, { 88956, 10, -4 }, { 2, 10, 0 }, { 9097, 10, -3 }, { 98252, 10, -4 }, { 118532, 10, -4 } }, y { { 19368, 10, -4 }, { 2812, 10, -4 }, { 13458, 10, -4 }, { -3015, 10, -4 }, { -14413, 10, -4 }, { -19368, 10, -4 }, { -2142, 10, -4 }, { 3979, 10, -4 }, { 9857, 10, -4 }, { 9857, 10, -4 }, { 19368, 10, -4 }, { 1767, 10, -4 }, { 12947, 10, -4 }, { 6767, 10, -4 }, { -5278, 10, -4 }, { -4233, 10, -4 }, { -12323, 10, -4 }, { -11278, 10, -4 }, { 3733, 10, -4 }, { -2221, 10, -4 }, { 25534, 10, -4 }, { 20657, 10, -4 }, { -951, 10, -4 }, { -4193, 10, -4 }, { 7051, 10, -4 }, { 14863, 10, -4 }, { 18844, 10, -4 }, { -1515, 10, -4 }, { 1727, 10, -4 }, { 11542, 10, -4 }, { -15041, 10, -4 }, { -18283, 10, -4 }, { -1872, 10, -3 } }, style { annotation { wavy, wedge-down }, aid1 { 9, 10 }, aid2 { 13, 14 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 362, 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 8 }, { 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 7 }, { 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 00000000000000000000001E04100800000828C5C004820802C002080800009008000000004000 10000081880000020010200020004000041000B000000300000000000000000000000000000000 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 "(4R)-2-(3-carboxypropanoylsulfanylmethyl)-2-methyl-thiazol idine-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 "(4R)-2-[[(3-carboxy-1-oxopropyl)thio]methyl]-2-methyl-4-th iazolidinecarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(4R)-2-(3-carboxypropanoylsulfanylmethyl)-2-methyl- 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 "(4R)-2-(3-carboxypropanoylsulfanylmethyl)-2-methyl-1,3-thi azolidine-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 "(4R)-2-methyl-2-[(4-oxidanyl-4-oxidanylidene-butanoyl)sulf anylmethyl]-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 "(4R)-2-[(3-carboxypropanoylthio)methyl]-2-methyl-thiazolid ine-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/C10H15NO5S2/c1-10(11-6(4-18-10)9(15)16)5-17-8(14) 3-2-7(12)13/h6,11H,2-5H2,1H3,(H,12,13)(H,15,16)/t6-,10?/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PGBAHSKSUXFYOT-UOQJWNSWSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -22, 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 "293.03916493" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C10H15NO5S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "293.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1(NC(CS1)C(=O)O)CSC(=O)CCC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1(N[C@@H](CS1)C(=O)O)CSC(=O)CCC(=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 { 154, 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 "293.03916493" } }, count { heavy-atom 18, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }