PC-Compounds ::= { { id { id cid 57812800 }, 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, o, o, n, c, c, c, c, c, c, c, 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, 8, 8, 8, 9, 9, 10, 10, 10, 12, 12, 12 }, aid2 { 7, 9, 11, 23, 11, 13, 24, 13, 7, 8, 15, 10, 11, 9, 13, 14, 16, 17, 12, 18, 19, 20, 21, 22 }, 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 } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 10, below 11, parity any, type tetrahedral }, tetrahedral { center 8, above 6, top 9, bottom 13, below 14, 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 }, conformers { { x { { 55929, 10, -4 }, { 74842, 10, -4 }, { 60829, 10, -4 }, { 25896, 10, -4 }, { 31249, 10, -4 }, { 50929, 10, -4 }, { 59019, 10, -4 }, { 42839, 10, -4 }, { 45929, 10, -4 }, { 6853, 10, -3 }, { 64897, 10, -4 }, { 70609, 10, -4 }, { 33328, 10, -4 }, { 41869, 10, -4 }, { 50929, 10, -4 }, { 46577, 10, -4 }, { 39864, 10, -4 }, { 69392, 10, -4 }, { 74726, 10, -4 }, { 76673, 10, -4 }, { 71898, 10, -4 }, { 64544, 10, -4 }, { 78486, 10, -4 }, { 2, 10, 0 } }, y { { 11688, 10, -4 }, { -4868, 10, -4 }, { -15049, 10, -4 }, { 5778, 10, -4 }, { -10695, 10, -4 }, { -3701, 10, -4 }, { 2177, 10, -4 }, { 2177, 10, -4 }, { 11688, 10, -4 }, { 5267, 10, -4 }, { -5913, 10, -4 }, { 15049, 10, -4 }, { -913, 10, -4 }, { -3947, 10, -4 }, { -9901, 10, -4 }, { 17854, 10, -4 }, { 12977, 10, -4 }, { -873, 10, -4 }, { 5051, 10, -4 }, { 1376, 10, -3 }, { 21113, 10, -4 }, { 16338, 10, -4 }, { -9884, 10, -4 }, { 3862, 10, -4 } }, style { annotation { wavy, wedge-down }, aid1 { 7, 8 }, aid2 { 10, 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 { 245, 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 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 '00000371C06238004000000000000000000000000001600000000000 00000000000000000000001E04100800000828C5C004820802C002080800009008000000004000 10000081880000020010200020044000041000B000000000000000000000000000000000000000 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-ethylthiazolidine-2,4-dicarboxylic 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-ethylthiazolidine-2,4-dicarboxylic 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-ethyl-1,3-thiazolidine-2,4-dicarboxylic 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-ethyl-1,3-thiazolidine-2,4-dicarboxylic 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-ethyl-1,3-thiazolidine-2,4-dicarboxylic 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-ethylthiazolidine-2,4-dicarboxylic 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/C7H11NO4S/c1-2-7(6(11)12)8-4(3-13-7)5(9)10/h4,8H, 2-3H2,1H3,(H,9,10)(H,11,12)/t4-,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 "QUUYHBPSMHDNHZ-LRYVRFSDSA-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, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "205.04087901" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C7H11NO4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "205.23" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1(NC(CS1)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 "CCC1(N[C@@H](CS1)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 "205.04087901" } }, 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 } } }