PC-Compounds ::= { { id { id cid 70055689 }, 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 }, element { s, o, o, o, n, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 13, 13, 13 }, aid2 { 7, 9, 10, 12, 25, 12, 7, 8, 18, 11, 23, 24, 10, 14, 9, 12, 15, 16, 17, 11, 13, 19, 20, 21, 22 }, order { 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 } }, stereo { tetrahedral { center 7, above 1, top 5, bottom 10, below 14, parity any, type tetrahedral }, tetrahedral { center 8, above 5, top 9, bottom 12, below 15, parity any, type tetrahedral }, tetrahedral { center 11, above 6, top 13, bottom 10, below 19, parity counterclockwise, 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 }, conformers { { x { { 55929, 10, -4 }, { 70609, 10, -4 }, { 25896, 10, -4 }, { 31249, 10, -4 }, { 50929, 10, -4 }, { 85472, 10, -4 }, { 59019, 10, -4 }, { 42839, 10, -4 }, { 45929, 10, -4 }, { 6853, 10, -3 }, { 75961, 10, -4 }, { 33328, 10, -4 }, { 73882, 10, -4 }, { 59989, 10, -4 }, { 41869, 10, -4 }, { 46577, 10, -4 }, { 39864, 10, -4 }, { 50929, 10, -4 }, { 7725, 10, -3 }, { 79946, 10, -4 }, { 72593, 10, -4 }, { 67817, 10, -4 }, { 90079, 10, -4 }, { 8676, 10, -3 }, { 2, 10, 0 } }, y { { 9255, 10, -4 }, { -13127, 10, -4 }, { 3346, 10, -4 }, { -13127, 10, -4 }, { -6133, 10, -4 }, { 255, 10, -4 }, { -255, 10, -4 }, { -255, 10, -4 }, { 9255, 10, -4 }, { -3346, 10, -4 }, { 3346, 10, -4 }, { -3346, 10, -4 }, { 13127, 10, -4 }, { -6379, 10, -4 }, { -6379, 10, -4 }, { 15421, 10, -4 }, { 10544, 10, -4 }, { -12333, 10, -4 }, { -2719, 10, -4 }, { 14416, 10, -4 }, { 19192, 10, -4 }, { 11838, 10, -4 }, { 4404, 10, -4 }, { -5809, 10, -4 }, { 143, 10, -3 } }, style { annotation { wavy, wavy, wedge-down }, aid1 { 7, 8, 11 }, aid2 { 10, 12, 6 } } } } } }, 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 { 234, 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 '00000371C06330004000000000000000000000000001600000000000 00000000000000000000001E0410080000082CC5C004820802C002080800809008000000004000 1000008188000002000020C020044000001000B000000000000000000000000000000000000000 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-[(2S)-2-aminopropanoyl]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-[(2S)-2-amino-1-oxopropyl]-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-[(2S)-2-aminopropanoyl]-1,3-thiazolidine-4-carbox ylic 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-[(2S)-2-aminopropanoyl]-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-[(2S)-2-azanylpropanoyl]-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-[(2S)-2-aminopropanoyl]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/C7H12N2O3S/c1-3(8)5(10)6-9-4(2-13-6)7(11)12/h3-4, 6,9H,2,8H2,1H3,(H,11,12)/t3-,4?,6?/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YBDNETKPBISDTP-ZNRXLLLOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -31, 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 "204.05686342" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C7H12N2O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "204.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C(=O)C1NC(CS1)C(=O)O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C[C@@H](C(=O)C1NC(CS1)C(=O)O)N" }, { 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 { 118, 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 "204.05686342" } }, count { heavy-atom 13, atom-chiral 3, atom-chiral-def 1, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }