PC-Compounds ::= { { id { id cid 58898012 }, 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 }, element { s, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 5, 7, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12 }, aid2 { 6, 8, 13, 26, 13, 6, 12, 6, 9, 10, 14, 8, 11, 15, 16, 12, 17, 18, 19, 20, 21, 22, 13, 23, 24, 25 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 67871, 10, -4 }, { 25896, 10, -4 }, { 31249, 10, -4 }, { 72871, 10, -4 }, { 85472, 10, -4 }, { 75961, 10, -4 }, { 5027, 10, -3 }, { 59781, 10, -4 }, { 92903, 10, -4 }, { 87551, 10, -4 }, { 42839, 10, -4 }, { 62871, 10, -4 }, { 33328, 10, -4 }, { 91368, 10, -4 }, { 45384, 10, -4 }, { 53181, 10, -4 }, { 97052, 10, -4 }, { 9751, 10, -3 }, { 88754, 10, -4 }, { 81486, 10, -4 }, { 8884, 10, -3 }, { 93615, 10, -4 }, { 47724, 10, -4 }, { 39928, 10, -4 }, { 59226, 10, -4 }, { 2, 10, 0 } }, y { { -4197, 10, -4 }, { 8883, 10, -4 }, { -759, 10, -3 }, { 11191, 10, -4 }, { -141, 10, -3 }, { 1681, 10, -4 }, { -141, 10, -3 }, { 1681, 10, -4 }, { 5282, 10, -4 }, { -11191, 10, -4 }, { 5282, 10, -4 }, { 11191, 10, -4 }, { 2192, 10, -4 }, { -3326, 10, -4 }, { -5227, 10, -4 }, { -6884, 10, -4 }, { 674, 10, -4 }, { 943, 10, -3 }, { 9889, 10, -4 }, { -1248, 10, -3 }, { -17256, 10, -4 }, { -9902, 10, -4 }, { 9099, 10, -4 }, { 10756, 10, -4 }, { 16207, 10, -4 }, { 6967, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 8 }, aid2 { 6, 8, 6, 12, 12 } } } } } }, 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 { 185, 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 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 '00000371C07230004000000000000000000000000001600000000000 00000000000000018000001E04000800000D00C1D2042E8912081208AC0010F74C0000F0A07108 3840500D384008002012609100844000048000E040009811020000000000000000000000000000 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 "3-(2-isopropylthiazol-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 "3-(2-propan-2-yl-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 "3-(2-propan-2-yl-1,3-thiazol-5-yl)propanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(2-propan-2-yl-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 "3-(2-propan-2-yl-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 "3-(2-isopropylthiazol-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/C9H13NO2S/c1-6(2)9-10-5-7(13-9)3-4-8(11)12/h5-6H, 3-4H2,1-2H3,(H,11,12)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZHCOAIIKSUDIMK-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 { 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 "199.06669983" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C9H13NO2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "199.27" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)C1=NC=C(S1)CCC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)C1=NC=C(S1)CCC(=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 "199.06669983" } }, count { heavy-atom 13, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }