PC-Compounds ::= { { id { id cid 45790840 }, 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 }, element { s, s, o, o, n, c, c, c, c, c, c, c, c, h, h, 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, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 13, 13, 13 }, aid2 { 6, 9, 10, 13, 12, 28, 12, 6, 8, 18, 7, 14, 10, 15, 16, 9, 12, 17, 19, 20, 11, 21, 22, 23, 24, 25, 26, 27 }, 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, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 5, bottom 7, below 14, parity any, type tetrahedral }, tetrahedral { center 8, above 5, top 9, bottom 12, below 17, parity any, type tetrahedral }, tetrahedral { center 10, above 2, top 7, bottom 11, below 21, 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 }, conformers { { x { { 55929, 10, -4 }, { 85472, 10, -4 }, { 25896, 10, -4 }, { 31249, 10, -4 }, { 50929, 10, -4 }, { 59019, 10, -4 }, { 6853, 10, -3 }, { 42839, 10, -4 }, { 45929, 10, -4 }, { 75961, 10, -4 }, { 73882, 10, -4 }, { 33328, 10, -4 }, { 92903, 10, -4 }, { 59989, 10, -4 }, { 65619, 10, -4 }, { 73415, 10, -4 }, { 41869, 10, -4 }, { 50929, 10, -4 }, { 46577, 10, -4 }, { 39864, 10, -4 }, { 80568, 10, -4 }, { 79946, 10, -4 }, { 72593, 10, -4 }, { 67817, 10, -4 }, { 97052, 10, -4 }, { 9751, 10, -3 }, { 88754, 10, -4 }, { 2, 10, 0 } }, y { { 9255, 10, -4 }, { 255, 10, -4 }, { 3346, 10, -4 }, { -13127, 10, -4 }, { -6133, 10, -4 }, { -255, 10, -4 }, { -3346, 10, -4 }, { -255, 10, -4 }, { 9255, 10, -4 }, { 3346, 10, -4 }, { 13127, 10, -4 }, { -3346, 10, -4 }, { 6947, 10, -4 }, { -6379, 10, -4 }, { -882, 10, -3 }, { -7163, 10, -4 }, { -6379, 10, -4 }, { -12333, 10, -4 }, { 15421, 10, -4 }, { 10544, 10, -4 }, { 7494, 10, -4 }, { 14416, 10, -4 }, { 19192, 10, -4 }, { 11838, 10, -4 }, { 2339, 10, -4 }, { 11095, 10, -4 }, { 11554, 10, -4 }, { 143, 10, -3 } }, style { annotation { wavy, wavy, wavy }, aid1 { 6, 8, 10 }, aid2 { 7, 12, 11 } } } } } }, 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 { 189, 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 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 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 '00000371C07230006000000000000000000000000001600000000000 00000000000000000000001E04100800000828C5C004820802C002080800009008000000004000 10000081880000020000208020044000001000B000000000000000000000000000000000000000 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-(2-methylsulfanylpropyl)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-[2-(methylthio)propyl]-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-(2-methylsulfanylpropyl)-1,3-thiazolidine-4-carboxylic 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-(2-methylsulfanylpropyl)-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 "2-(2-methylsulfanylpropyl)-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-[2-(methylthio)propyl]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/C8H15NO2S2/c1-5(12-2)3-7-9-6(4-13-7)8(10)11/h5-7, 9H,3-4H2,1-2H3,(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 "PUXMAVZQHKAIDA-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 { -8, 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 "221.05442107" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C8H15NO2S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "221.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(CC1NC(CS1)C(=O)O)SC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(CC1NC(CS1)C(=O)O)SC" }, { 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 { 999, 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 "221.05442107" } }, count { heavy-atom 13, 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 } } }