PC-Compounds ::= { { id { id cid 62965837 }, 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 }, element { s, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 7, 9, 13, 30, 13, 7, 8, 18, 6, 10, 11, 12, 7, 14, 15, 16, 9, 13, 17, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, 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, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 4, bottom 6, below 16, parity any, type tetrahedral }, tetrahedral { center 8, above 4, top 9, bottom 13, below 17, 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 }, conformers { { x { { 55929, 10, -4 }, { 25896, 10, -4 }, { 31249, 10, -4 }, { 50929, 10, -4 }, { 75961, 10, -4 }, { 6853, 10, -3 }, { 59019, 10, -4 }, { 42839, 10, -4 }, { 45929, 10, -4 }, { 83392, 10, -4 }, { 82652, 10, -4 }, { 6927, 10, -3 }, { 33328, 10, -4 }, { 65619, 10, -4 }, { 73415, 10, -4 }, { 59989, 10, -4 }, { 41869, 10, -4 }, { 50929, 10, -4 }, { 46577, 10, -4 }, { 39864, 10, -4 }, { 87541, 10, -4 }, { 88, 10, -1 }, { 79244, 10, -4 }, { 78045, 10, -4 }, { 86801, 10, -4 }, { 8726, 10, -3 }, { 73877, 10, -4 }, { 65121, 10, -4 }, { 64662, 10, -4 }, { 2, 10, 0 } }, y { { 1043, 10, -3 }, { 4521, 10, -4 }, { -11952, 10, -4 }, { -4958, 10, -4 }, { 4521, 10, -4 }, { -2171, 10, -4 }, { 92, 10, -3 }, { 92, 10, -3 }, { 1043, 10, -3 }, { 11212, 10, -4 }, { -2911, 10, -4 }, { 11952, 10, -4 }, { -2171, 10, -4 }, { -7645, 10, -4 }, { -5988, 10, -4 }, { -5204, 10, -4 }, { -5204, 10, -4 }, { -11158, 10, -4 }, { 16596, 10, -4 }, { 11719, 10, -4 }, { 6604, 10, -4 }, { 15361, 10, -4 }, { 1582, 10, -3 }, { -7059, 10, -4 }, { -7518, 10, -4 }, { 1238, 10, -4 }, { 16101, 10, -4 }, { 1656, 10, -3 }, { 7804, 10, -4 }, { 2605, 10, -4 } }, style { annotation { wavy, wedge-down }, aid1 { 7, 8 }, aid2 { 6, 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 { 2, 10, 2 } }, { 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 '00000371E07230004000000000000000000000000001600000000000 00000000000000000000001E04100800000E28C5C004820802C002080800009008000000004000 10000081880000020000208020044000001000B000000000000900000000000000000000000000 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-(2,2-dimethylpropyl)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 "(4R)-2-(2,2-dimethylpropyl)-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 "(4R)-2-(2,2-dimethylpropyl)-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 "(4R)-2-(2,2-dimethylpropyl)-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 "(4R)-2-(2,2-dimethylpropyl)-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-neopentylthiazolidine-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/C9H17NO2S/c1-9(2,3)4-7-10-6(5-13-7)8(11)12/h6-7,1 0H,4-5H2,1-3H3,(H,11,12)/t6-,7?/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WBGSEGFGHVFBQZ-PKPIPKONSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -2, 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 "203.09799996" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C9H17NO2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "203.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)(C)CC1NC(CS1)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 "CC(C)(C)CC1N[C@@H](CS1)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 { 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 "203.09799996" } }, count { heavy-atom 13, 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 } } }