PC-Compounds ::= { { id { id cid 57812803 }, 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, 34 }, element { s, s, s, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 18, 18, 18, 19, 19 }, aid2 { 12, 14, 3, 15, 18, 16, 30, 17, 31, 16, 17, 20, 34, 20, 12, 13, 22, 19, 32, 33, 15, 16, 14, 17, 21, 23, 24, 25, 26, 19, 27, 28, 20, 29 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 10, bottom 15, below 16, parity any, type tetrahedral }, tetrahedral { center 13, above 10, top 14, bottom 17, below 21, parity any, type tetrahedral }, tetrahedral { center 19, above 11, top 18, bottom 20, 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, 34 }, conformers { { x { { 87603, 10, -4 }, { 6369, 10, -3 }, { 57812, 10, -4 }, { 95336, 10, -4 }, { 72703, 10, -4 }, { 81324, 10, -4 }, { 5869, 10, -3 }, { 26166, 10, -4 }, { 27976, 10, -4 }, { 71423, 10, -4 }, { 46056, 10, -4 }, { 79513, 10, -4 }, { 74513, 10, -4 }, { 84513, 10, -4 }, { 73635, 10, -4 }, { 85391, 10, -4 }, { 68635, 10, -4 }, { 47867, 10, -4 }, { 41989, 10, -4 }, { 32044, 10, -4 }, { 68389, 10, -4 }, { 65526, 10, -4 }, { 83865, 10, -4 }, { 90578, 10, -4 }, { 79208, 10, -4 }, { 71926, 10, -4 }, { 42294, 10, -4 }, { 49576, 10, -4 }, { 38345, 10, -4 }, { 9898, 10, -3 }, { 69058, 10, -4 }, { 42412, 10, -4 }, { 52222, 10, -4 }, { 2, 10, 0 } }, y { { -5229, 10, -4 }, { 7694, 10, -4 }, { 15784, 10, -4 }, { 7694, 10, -4 }, { -31965, 10, -4 }, { 17875, 10, -4 }, { -21784, 10, -4 }, { 29874, 10, -4 }, { 12648, 10, -4 }, { -5229, 10, -4 }, { 31965, 10, -4 }, { 649, 10, -4 }, { -14739, 10, -4 }, { -14739, 10, -4 }, { 8739, 10, -4 }, { 8739, 10, -4 }, { -22829, 10, -4 }, { 14739, 10, -4 }, { 22829, 10, -4 }, { 21784, 10, -4 }, { -13769, 10, -4 }, { -3313, 10, -4 }, { -20905, 10, -4 }, { -16028, 10, -4 }, { 11457, 10, -4 }, { 14699, 10, -4 }, { 12021, 10, -4 }, { 8779, 10, -4 }, { 27845, 10, -4 }, { 1271, 10, -3 }, { -36981, 10, -4 }, { 36981, 10, -4 }, { 32613, 10, -4 }, { 29226, 10, -4 } }, style { annotation { wavy, wavy, wavy }, aid1 { 12, 13, 19 }, aid2 { 15, 17, 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 { 409, 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 11 }, { 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 5 }, { 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 8 }, { 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 '00000371C07338006000000000000000000000000001600000000000 00000000000000000000001E04100800000828C5C004800802C002080800009008000000004000 10000081880000020000200020004000001000B000000000000000000000000000000000000000 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-amino-2-carboxy-ethyl)disulfanyl]methyl]thiazolidin e-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 "2-[[(2-amino-2-carboxyethyl)disulfanyl]methyl]thiazolidine -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 "2-[[(2-amino-2-carboxyethyl)disulfanyl]methyl]-1,3-thiazol idine-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 "2-[[(2-amino-2-carboxyethyl)disulfanyl]methyl]-1,3-thiazol idine-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 "2-[[(2-azanyl-3-oxidanyl-3-oxidanylidene-propyl)disulfanyl ]methyl]-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 "2-[[(2-amino-2-carboxy-ethyl)disulfanyl]methyl]thiazolidin e-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/C9H14N2O6S3/c10-4(6(12)13)1-19-20-3-9(8(16)17)11- 5(2-18-9)7(14)15/h4-5,11H,1-3,10H2,(H,12,13)(H,14,15)(H,16,17)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QRNPBZFVOALFQP-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 { -58, 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 "342.00139969" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C9H14N2O6S3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "342.4" }, { 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)(CSSCC(C(=O)O)N)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 "C1C(NC(S1)(CSSCC(C(=O)O)N)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 { 226, 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 "342.00139969" } }, count { heavy-atom 20, 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 } } }