PC-Compounds ::= { { id { id cid 71442958 }, 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, s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 15, 16, 16 }, aid2 { 9, 12, 13, 15, 14, 30, 14, 17, 33, 17, 9, 10, 22, 16, 31, 32, 11, 18, 12, 14, 19, 13, 20, 21, 23, 24, 25, 26, 16, 27, 28, 17, 29 }, order { single, single, 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 } }, stereo { tetrahedral { center 9, above 1, top 7, bottom 11, below 18, parity any, type tetrahedral }, tetrahedral { center 10, above 7, top 12, bottom 14, below 19, parity any, type tetrahedral }, tetrahedral { center 16, above 8, top 15, bottom 17, below 29, 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 { { 55929, 10, -4 }, { 85472, 10, -4 }, { 25896, 10, -4 }, { 31249, 10, -4 }, { 119356, 10, -4 }, { 107766, 10, -4 }, { 50929, 10, -4 }, { 104493, 10, -4 }, { 59019, 10, -4 }, { 42839, 10, -4 }, { 6853, 10, -3 }, { 45929, 10, -4 }, { 75961, 10, -4 }, { 33328, 10, -4 }, { 92903, 10, -4 }, { 102413, 10, -4 }, { 109845, 10, -4 }, { 59989, 10, -4 }, { 41869, 10, -4 }, { 65619, 10, -4 }, { 73415, 10, -4 }, { 50929, 10, -4 }, { 46577, 10, -4 }, { 39864, 10, -4 }, { 78872, 10, -4 }, { 71075, 10, -4 }, { 95814, 10, -4 }, { 88017, 10, -4 }, { 97806, 10, -4 }, { 2, 10, 0 }, { 110389, 10, -4 }, { 99885, 10, -4 }, { 123963, 10, -4 } }, y { { 5654, 10, -4 }, { -3346, 10, -4 }, { -255, 10, -4 }, { -16728, 10, -4 }, { 3857, 10, -4 }, { 16728, 10, -4 }, { -9734, 10, -4 }, { -9526, 10, -4 }, { -3857, 10, -4 }, { -3857, 10, -4 }, { -6947, 10, -4 }, { 5654, 10, -4 }, { -255, 10, -4 }, { -6947, 10, -4 }, { 3346, 10, -4 }, { 255, 10, -4 }, { 6947, 10, -4 }, { -998, 10, -3 }, { -998, 10, -3 }, { -12421, 10, -4 }, { -10764, 10, -4 }, { -15934, 10, -4 }, { 1182, 10, -3 }, { 6943, 10, -4 }, { 5219, 10, -4 }, { 3562, 10, -4 }, { 882, 10, -3 }, { 7163, 10, -4 }, { -3893, 10, -4 }, { -2171, 10, -4 }, { -11442, 10, -4 }, { -13675, 10, -4 }, { 8005, 10, -4 } }, style { annotation { wavy, wavy, wavy }, aid1 { 9, 10, 16 }, aid2 { 11, 14, 8 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 29, 10, 1 } }, { 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 8 }, { 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 4 }, { 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 7 }, { 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 '00000371E07338006000000000000000000000000001600000000000 00000000000000000000001E04100800000828C5C004800802C002080800009008000000004000 10000081880000020000200020044000001000B000000000000000000000000000000000000000 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-(2-amino-2-carboxy-ethyl)sulfanylethyl]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-[(2-amino-2-carboxyethyl)thio]ethyl]-4-thiazolidineca rboxylic 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-(2-amino-2-carboxyethyl)sulfanylethyl]-1,3-thiazolidi ne-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-(2-amino-2-carboxyethyl)sulfanylethyl]-1,3-thiazolidi ne-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-(2-azanyl-3-oxidanyl-3-oxidanylidene-propyl)sulfanyle thyl]-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-[(2-amino-2-carboxy-ethyl)thio]ethyl]thiazolidine-4-c arboxylic 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/C9H16N2O4S2/c10-5(8(12)13)3-16-2-1-7-11-6(4-17-7) 9(14)15/h5-7,11H,1-4,10H2,(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 "OSDDAQIJQMJYLD-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 { -49, 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 "280.05514934" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C9H16N2O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "280.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1C(NC(S1)CCSCC(C(=O)O)N)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 "C1C(NC(S1)CCSCC(C(=O)O)N)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 { 163, 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 "280.05514934" } }, count { heavy-atom 17, 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 } } }