PC-Compounds ::= { { id { id cid 308099 }, 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 }, element { s, 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, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10 }, aid2 { 5, 8, 11, 24, 11, 5, 6, 13, 7, 9, 8, 11, 12, 10, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23 }, 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 } }, stereo { tetrahedral { center 5, above 1, top 4, bottom 7, below 9, parity any, type tetrahedral }, tetrahedral { center 6, above 4, top 8, bottom 11, below 12, 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 }, conformers { { x { { 55929, 10, -4 }, { 25896, 10, -4 }, { 31249, 10, -4 }, { 50929, 10, -4 }, { 59019, 10, -4 }, { 42839, 10, -4 }, { 64897, 10, -4 }, { 45929, 10, -4 }, { 6853, 10, -3 }, { 74842, 10, -4 }, { 33328, 10, -4 }, { 41869, 10, -4 }, { 50929, 10, -4 }, { 59324, 10, -4 }, { 66606, 10, -4 }, { 46577, 10, -4 }, { 39864, 10, -4 }, { 70445, 10, -4 }, { 74426, 10, -4 }, { 66614, 10, -4 }, { 7549, 10, -3 }, { 81008, 10, -4 }, { 74194, 10, -4 }, { 2, 10, 0 } }, y { { 11191, 10, -4 }, { 5282, 10, -4 }, { -11191, 10, -4 }, { -4197, 10, -4 }, { 1681, 10, -4 }, { 1681, 10, -4 }, { -641, 10, -3 }, { 11191, 10, -4 }, { 4771, 10, -4 }, { -5364, 10, -4 }, { -141, 10, -3 }, { -4443, 10, -4 }, { -10397, 10, -4 }, { -9128, 10, -4 }, { -1237, 10, -3 }, { 17357, 10, -4 }, { 1248, 10, -3 }, { -1126, 10, -4 }, { 6687, 10, -4 }, { 10667, 10, -4 }, { -1153, 10, -3 }, { -4716, 10, -4 }, { 802, 10, -4 }, { 3366, 10, -4 } }, style { annotation { wavy, wavy }, aid1 { 5, 6 }, aid2 { 9, 11 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 174, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371C06230004000000000000000000000000001600000000000 00000000000000000000001E04100800000828C5C004820802C002080800009008000000004000 10000081880000020000200020044000001000B000000000000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-ethyl-2-methyl-thiazolidine-4-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-ethyl-2-methyl-4-thiazolidinecarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-ethyl-2-methyl-1,3-thiazolidine-4-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-ethyl-2-methyl-1,3-thiazolidine-4-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-ethyl-2-methyl-1,3-thiazolidine-4-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-ethyl-2-methyl-thiazolidine-4-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C7H13NO2S/c1-3-7(2)8-5(4-11-7)6(9)10/h5,8H,3-4H2, 1-2H3,(H,9,10)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HKDAFCRJEPXVCP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -12, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "175.06669983" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C7H13NO2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "175.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1(NC(CS1)C(=O)O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1(NC(CS1)C(=O)O)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 746, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "175.06669983" } }, count { heavy-atom 11, 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 } } }