PC-Compounds ::= { { id { id cid 14466463 }, 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 { s, o, 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 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11 }, aid2 { 6, 8, 11, 24, 12, 25, 12, 7, 8, 15, 7, 9, 10, 12, 13, 11, 14, 16, 17, 18, 19, 20, 21, 22, 23 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 5, top 6, bottom 12, below 13, parity any, type tetrahedral }, tetrahedral { center 8, above 1, top 5, 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 { { 50576, 10, -4 }, { 70609, 10, -4 }, { 25896, 10, -4 }, { 20544, 10, -4 }, { 45576, 10, -4 }, { 40576, 10, -4 }, { 37486, 10, -4 }, { 53667, 10, -4 }, { 40576, 10, -4 }, { 31066, 10, -4 }, { 63177, 10, -4 }, { 27976, 10, -4 }, { 36516, 10, -4 }, { 58051, 10, -4 }, { 45576, 10, -4 }, { 46776, 10, -4 }, { 40576, 10, -4 }, { 34376, 10, -4 }, { 32982, 10, -4 }, { 25169, 10, -4 }, { 2915, 10, -3 }, { 60266, 10, -4 }, { 68063, 10, -4 }, { 76505, 10, -4 }, { 2, 10, 0 } }, y { { 7149, 10, -4 }, { 124, 10, -3 }, { -15233, 10, -4 }, { 124, 10, -3 }, { -8239, 10, -4 }, { 7149, 10, -4 }, { -2362, 10, -4 }, { -2362, 10, -4 }, { 17149, 10, -4 }, { 10239, 10, -4 }, { -5452, 10, -4 }, { -5452, 10, -4 }, { -8485, 10, -4 }, { 2023, 10, -4 }, { -14439, 10, -4 }, { 17149, 10, -4 }, { 23349, 10, -4 }, { 17149, 10, -4 }, { 16136, 10, -4 }, { 12155, 10, -4 }, { 4343, 10, -4 }, { -10926, 10, -4 }, { -9269, 10, -4 }, { -676, 10, -4 }, { -17149, 10, -4 } }, style { annotation { wavy, wavy }, aid1 { 7, 8 }, aid2 { 12, 11 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 5 }, { 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 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 '00000371C06230004000000000000000000000000001600000000000 00000000000000000000001E04100800000C28E5C006820802C002080800009008000000004000 10000081880000021010200020044000041000B000000000000800000000000000000000000000 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-(hydroxymethyl)-5,5-dimethyl-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-(hydroxymethyl)-5,5-dimethyl-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-(hydroxymethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxyl ic 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-(hydroxymethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxyl ic 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-(hydroxymethyl)-5,5-dimethyl-1,3-thiazolidine-4-carboxyl ic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5,5-dimethyl-2-methylol-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/C7H13NO3S/c1-7(2)5(6(10)11)8-4(3-9)12-7/h4-5,8-9H ,3H2,1-2H3,(H,10,11)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "IUDYPSDWEFGLQG-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 { -23, 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 "191.06161445" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C7H13NO3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "191.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1(C(NC(S1)CO)C(=O)O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1(C(NC(S1)CO)C(=O)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 { 949, 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 "191.06161445" } }, 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 1, tautomers -1 } } }