PC-Compounds ::= { { id { id cid 59949253 }, 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 }, element { s, o, o, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 10, 11, 12, 12, 12 }, aid2 { 7, 11, 9, 23, 9, 10, 11, 6, 8, 9, 13, 7, 14, 15, 10, 16, 17, 18, 19, 12, 20, 21, 22 }, order { single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 8, bottom 9, below 13, 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, 21, 22, 23 }, conformers { { x { { 67871, 10, -4 }, { 25896, 10, -4 }, { 31249, 10, -4 }, { 72871, 10, -4 }, { 42839, 10, -4 }, { 5027, 10, -3 }, { 59781, 10, -4 }, { 44918, 10, -4 }, { 33328, 10, -4 }, { 62871, 10, -4 }, { 75961, 10, -4 }, { 85472, 10, -4 }, { 48735, 10, -4 }, { 45384, 10, -4 }, { 53181, 10, -4 }, { 50982, 10, -4 }, { 46207, 10, -4 }, { 38853, 10, -4 }, { 59226, 10, -4 }, { 83556, 10, -4 }, { 91368, 10, -4 }, { 87387, 10, -4 }, { 2, 10, 0 } }, y { { -7934, 10, -4 }, { 5146, 10, -4 }, { -11327, 10, -4 }, { 7455, 10, -4 }, { 1545, 10, -4 }, { -5146, 10, -4 }, { -2056, 10, -4 }, { 11327, 10, -4 }, { -1545, 10, -4 }, { 7455, 10, -4 }, { -2056, 10, -4 }, { -5146, 10, -4 }, { 3461, 10, -4 }, { -8963, 10, -4 }, { -1062, 10, -3 }, { 10038, 10, -4 }, { 17391, 10, -4 }, { 12616, 10, -4 }, { 1247, 10, -3 }, { -11043, 10, -4 }, { -7062, 10, -4 }, { 75, 10, -3 }, { 323, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic }, aid1 { 1, 1, 4, 4, 5, 7 }, aid2 { 7, 11, 10, 11, 8, 10 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 174, 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 1 }, { 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 '00000371C07230004000000000000000000000000001600000000000 00000000000000018000001E04000800000D00C1D2042E8912081208AC0010F74C0000F0A07108 3840500D384008002012609100844000048000E040009811020C00000000000000000000000000 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 "(2R)-2-methyl-3-(2-methylthiazol-5-yl)propanoic 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 "(2R)-2-methyl-3-(2-methyl-5-thiazolyl)propanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R)-2-methyl-3-(2-methyl-1,3-thiazol-5-yl)propanoi c acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R)-2-methyl-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R)-2-methyl-3-(2-methyl-1,3-thiazol-5-yl)propanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R)-2-methyl-3-(2-methylthiazol-5-yl)propionic 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/C8H11NO2S/c1-5(8(10)11)3-7-4-9-6(2)12-7/h4-5H,3H2 ,1-2H3,(H,10,11)/t5-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QSDZLAJNZIONFJ-RXMQYKEDSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 17, 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 "185.05104977" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C8H11NO2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "185.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=NC=C(S1)CC(C)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 "CC1=NC=C(S1)C[C@@H](C)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 { 784, 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 "185.05104977" } }, count { heavy-atom 12, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }