PC-Compounds ::= { { id { id cid 57205512 }, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 16, 16, 16 }, aid2 { 7, 9, 14, 32, 14, 15, 33, 15, 8, 9, 19, 8, 11, 12, 14, 17, 10, 18, 13, 15, 20, 21, 22, 23, 24, 25, 26, 16, 27, 28, 29, 30, 31 }, order { 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, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 7, bottom 14, below 17, parity any, type tetrahedral }, tetrahedral { center 9, above 1, top 6, bottom 10, below 18, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 13, bottom 15, below 20, 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, 29, 30, 31, 32, 33 }, conformers { { x { { 50576, 10, -4 }, { 25896, 10, -4 }, { 20544, 10, -4 }, { 80119, 10, -4 }, { 6853, 10, -3 }, { 45576, 10, -4 }, { 40576, 10, -4 }, { 37486, 10, -4 }, { 53667, 10, -4 }, { 63177, 10, -4 }, { 40576, 10, -4 }, { 31066, 10, -4 }, { 65256, 10, -4 }, { 27976, 10, -4 }, { 70609, 10, -4 }, { 74767, 10, -4 }, { 36516, 10, -4 }, { 54636, 10, -4 }, { 45576, 10, -4 }, { 69074, 10, -4 }, { 46776, 10, -4 }, { 40576, 10, -4 }, { 34376, 10, -4 }, { 32982, 10, -4 }, { 25169, 10, -4 }, { 2915, 10, -3 }, { 5906, 10, -3 }, { 64393, 10, -4 }, { 72851, 10, -4 }, { 80663, 10, -4 }, { 76683, 10, -4 }, { 2, 10, 0 }, { 84727, 10, -4 } }, y { { 7736, 10, -4 }, { -14646, 10, -4 }, { 1827, 10, -4 }, { -1263, 10, -4 }, { 11608, 10, -4 }, { -7652, 10, -4 }, { 7736, 10, -4 }, { -1774, 10, -4 }, { -1774, 10, -4 }, { -4865, 10, -4 }, { 17736, 10, -4 }, { 10826, 10, -4 }, { -14646, 10, -4 }, { -4865, 10, -4 }, { 1827, 10, -4 }, { -17736, 10, -4 }, { -7898, 10, -4 }, { -7898, 10, -4 }, { -13852, 10, -4 }, { -678, 10, -3 }, { 17736, 10, -4 }, { 23936, 10, -4 }, { 17736, 10, -4 }, { 16723, 10, -4 }, { 12742, 10, -4 }, { 493, 10, -3 }, { -14862, 10, -4 }, { -20786, 10, -4 }, { -23633, 10, -4 }, { -19652, 10, -4 }, { -1184, 10, -3 }, { -16562, 10, -4 }, { 2885, 10, -4 } }, style { annotation { wavy, wavy, wavy }, aid1 { 8, 9, 10 }, aid2 { 14, 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 { 305, 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 6 }, { 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 4 }, { 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 '00000371E07238004000000000000000000000000001600000000000 00000000000000000000001E04100800000D28C5C004820802C002080800009008000000004000 10000081880000020018208020044000061000B000000000000800000000000000000000000000 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-carboxypropyl)-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-(1-carboxypropyl)-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-(1-carboxypropyl)-5,5-dimethyl-1,3-thiazolidine-4-carbox ylic 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-carboxypropyl)-5,5-dimethyl-1,3-thiazolidine-4-carbox ylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5,5-dimethyl-2-(1-oxidanyl-1-oxidanylidene-butan-2-yl)-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-carboxypropyl)-5,5-dimethyl-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/C10H17NO4S/c1-4-5(8(12)13)7-11-6(9(14)15)10(2,3)1 6-7/h5-7,11H,4H2,1-3H3,(H,12,13)(H,14,15)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HMEUAJLNXNOHIT-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 { -12, 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 "247.08782920" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C10H17NO4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "247.31" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(C1NC(C(S1)(C)C)C(=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 "CCC(C1NC(C(S1)(C)C)C(=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 { 112, 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 "247.08782920" } }, count { heavy-atom 16, 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 } } }