PC-Compounds ::= { { id { id cid 63019962 }, 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 }, element { s, o, o, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, 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, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 13, 14, 15, 15, 15 }, aid2 { 12, 14, 11, 29, 11, 13, 14, 6, 8, 11, 16, 7, 17, 18, 9, 10, 19, 12, 20, 21, 22, 23, 24, 25, 26, 27, 13, 28, 15, 30, 31, 32 }, order { single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 8, bottom 11, below 16, 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 }, conformers { { x { { 67871, 10, -4 }, { 25896, 10, -4 }, { 31249, 10, -4 }, { 72871, 10, -4 }, { 42839, 10, -4 }, { 44918, 10, -4 }, { 37486, 10, -4 }, { 5027, 10, -3 }, { 39565, 10, -4 }, { 27976, 10, -4 }, { 33328, 10, -4 }, { 59781, 10, -4 }, { 62871, 10, -4 }, { 75961, 10, -4 }, { 85472, 10, -4 }, { 48735, 10, -4 }, { 50666, 10, -4 }, { 48203, 10, -4 }, { 32879, 10, -4 }, { 45384, 10, -4 }, { 53181, 10, -4 }, { 4563, 10, -3 }, { 40854, 10, -4 }, { 33501, 10, -4 }, { 2606, 10, -3 }, { 22079, 10, -4 }, { 29892, 10, -4 }, { 59226, 10, -4 }, { 2, 10, 0 }, { 83556, 10, -4 }, { 91368, 10, -4 }, { 87387, 10, -4 } }, y { { -1617, 10, -3 }, { -309, 10, -3 }, { -19563, 10, -4 }, { -782, 10, -4 }, { -6691, 10, -4 }, { 309, 10, -3 }, { 9781, 10, -4 }, { -13383, 10, -4 }, { 19563, 10, -4 }, { 6691, 10, -4 }, { -9781, 10, -4 }, { -10292, 10, -4 }, { -782, 10, -4 }, { -10292, 10, -4 }, { -13383, 10, -4 }, { -4775, 10, -4 }, { 768, 10, -4 }, { 8348, 10, -4 }, { 1393, 10, -3 }, { -172, 10, -2 }, { -18857, 10, -4 }, { 18274, 10, -4 }, { 25628, 10, -4 }, { 20852, 10, -4 }, { 12588, 10, -4 }, { 4775, 10, -4 }, { 795, 10, -4 }, { 4234, 10, -4 }, { -5006, 10, -4 }, { -19279, 10, -4 }, { -15298, 10, -4 }, { -7486, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic }, aid1 { 1, 1, 4, 4, 5, 12 }, aid2 { 12, 14, 13, 14, 8, 13 } } } } } }, 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 { 221, 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 5 }, { 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 '00000371E07230004000000000000000000000000001600000000000 00000000000000018000001E04000800000D00C1D2042E8912081208AC0010F74C0000F0A07108 3840500D384008002012609100844000048000E040019891420E00000000000000000000000000 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 "4-methyl-2-[(2-methylthiazol-5-yl)methyl]pentanoic 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 "4-methyl-2-[(2-methyl-5-thiazolyl)methyl]pentanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]pentanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]pentanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]pentanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-methyl-2-[(2-methylthiazol-5-yl)methyl]valeric 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/C11H17NO2S/c1-7(2)4-9(11(13)14)5-10-6-12-8(3)15-1 0/h6-7,9H,4-5H2,1-3H3,(H,13,14)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HQKZGZPKHLENLS-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 { 29, 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 "227.09799996" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C11H17NO2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "227.33" }, { 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(CC(C)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)CC(CC(C)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 "227.09799996" } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }