PC-Compounds ::= { { id { id cid 57616905 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 }, element { s, o, o, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h }, isotope { { aid 10, value 2 }, { aid 13, value 2 }, { aid 14, value 2 }, { aid 17, value 2 }, { aid 18, value 2 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 9, 9, 9 }, aid2 { 7, 9, 8, 20, 8, 6, 15, 16, 6, 7, 10, 11, 8, 12, 13, 14, 17, 18, 19 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 10, below 11, parity any, type tetrahedral }, tetrahedral { center 6, above 4, top 5, bottom 8, below 12, 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 }, conformers { { x { { 3403, 10, -3 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 25369, 10, -4 }, { 56814, 10, -4 }, { 47365, 10, -4 }, { 6538, 10, -3 }, { 3959, 10, -3 }, { 4579, 10, -3 }, { 6538, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 25369, 10, -4 }, { 827, 10, -2 } }, y { { -595, 10, -3 }, { -95, 10, -3 }, { 1405, 10, -3 }, { -1095, 10, -3 }, { 405, 10, -3 }, { -95, 10, -3 }, { -95, 10, -3 }, { 405, 10, -3 }, { -95, 10, -3 }, { 10561, 10, -4 }, { 8799, 10, -4 }, { -405, 10, -3 }, { 4419, 10, -4 }, { -6319, 10, -4 }, { -1405, 10, -3 }, { -1405, 10, -3 }, { -405, 10, -3 }, { 525, 10, -3 }, { -715, 10, -3 }, { 215, 10, -3 } }, style { annotation { wavy, wedge-up }, aid1 { 5, 6 }, aid2 { 10, 4 } } } } } }, 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 { 97, 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 4 }, { 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 '00000371C06230004000000000000000000000000000000000000000 00000000000000000000001E04100800000828C5C0048208004002080800009008000000000000 100000818000000200102000000040000410000000000000000000000000000000000000000000 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 "(2S)-2-amino-3,4,4-trideuterio-4-(dideuteriomethylsulfanyl )butanoic 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 "(2S)-2-amino-3,4,4-trideuterio-4-(dideuteriomethylthio)but anoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-amino-3,4,4-trideuterio-4-(dideuteriomethyls ulfanyl)butanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-amino-3,4,4-trideuterio-4-(dideuteriomethylsulfanyl )butanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-azanyl-3,4,4-trideuterio-4-(dideuteriomethylsulfany l)butanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-amino-3,4,4-trideuterio-4-(dideuteriomethylthio)but yric 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/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7 ,8)/t4-/m0/s1/i1D2,2D,3D2/t2?,4-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FFEARJCKVFRZRR-FXXLVJJUSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -19, 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 "154.08243350" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C5H11NO2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "154.24" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CSCCC(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 "[2H]C([2H])SC([2H])([2H])C([2H])[C@@H](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 { 886, 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 "154.08243350" } }, count { heavy-atom 9, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 5, covalent-unit 1, tautomers -1 } } }