PC-Compounds ::= { { id { id cid 63020487 }, 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, 33, 34, 35, 36, 37, 38 }, element { s, o, o, n, c, c, 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, 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, 11, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 16, 17, 17, 17 }, aid2 { 12, 16, 10, 35, 10, 15, 16, 6, 7, 8, 10, 9, 18, 19, 12, 20, 21, 13, 22, 23, 11, 24, 25, 14, 26, 27, 15, 28, 29, 30, 31, 32, 33, 34, 17, 36, 37, 38 }, 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, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, below 10, 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, 33, 34, 35, 36, 37, 38 }, conformers { { x { { 66582, 10, -4 }, { 24608, 10, -4 }, { 36197, 10, -4 }, { 71582, 10, -4 }, { 4155, 10, -3 }, { 34858, 10, -4 }, { 48981, 10, -4 }, { 48241, 10, -4 }, { 37948, 10, -4 }, { 34118, 10, -4 }, { 31257, 10, -4 }, { 58492, 10, -4 }, { 45151, 10, -4 }, { 34347, 10, -4 }, { 61582, 10, -4 }, { 74672, 10, -4 }, { 84182, 10, -4 }, { 31041, 10, -4 }, { 29384, 10, -4 }, { 44095, 10, -4 }, { 51892, 10, -4 }, { 52058, 10, -4 }, { 53715, 10, -4 }, { 41766, 10, -4 }, { 43423, 10, -4 }, { 2744, 10, -3 }, { 25783, 10, -4 }, { 51047, 10, -4 }, { 43235, 10, -4 }, { 39254, 10, -4 }, { 28451, 10, -4 }, { 36263, 10, -4 }, { 40244, 10, -4 }, { 57937, 10, -4 }, { 2, 10, 0 }, { 82266, 10, -4 }, { 90079, 10, -4 }, { 86098, 10, -4 } }, y { { -1008, 10, -4 }, { 12072, 10, -4 }, { 24944, 10, -4 }, { 1438, 10, -3 }, { 8471, 10, -4 }, { 104, 10, -3 }, { 178, 10, -3 }, { 15902, 10, -4 }, { -8471, 10, -4 }, { 15162, 10, -4 }, { -15902, 10, -4 }, { 487, 10, -3 }, { 25413, 10, -4 }, { -25413, 10, -4 }, { 1438, 10, -3 }, { 487, 10, -3 }, { 178, 10, -3 }, { 5925, 10, -4 }, { -1871, 10, -4 }, { -2037, 10, -4 }, { -3695, 10, -4 }, { 11017, 10, -4 }, { 18813, 10, -4 }, { -13357, 10, -4 }, { -556, 10, -3 }, { -11017, 10, -4 }, { -18813, 10, -4 }, { 27329, 10, -4 }, { 3131, 10, -3 }, { 23497, 10, -4 }, { -27329, 10, -4 }, { -3131, 10, -3 }, { -23497, 10, -4 }, { 19396, 10, -4 }, { 16221, 10, -4 }, { -4117, 10, -4 }, { -136, 10, -4 }, { 7676, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic }, aid1 { 1, 1, 4, 4, 5, 12 }, aid2 { 12, 16, 15, 16, 8, 15 } } } } } }, 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 { 26, 10, 1 } }, { 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 7 }, { 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 00000000000000018000001E04000800000E00C1D2042E8912081208AC0010F74C0000F0A07108 3840500D384008002012609100844000048000E0400198D9820F00000000000000000000000000 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-ethyl-2-[(2-methylthiazol-5-yl)methyl]hexanoic 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-ethyl-2-[(2-methyl-5-thiazolyl)methyl]hexanoic 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-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]hexanoic 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-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]hexanoic 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-ethyl-2-[(2-methyl-1,3-thiazol-5-yl)methyl]hexanoic 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-ethyl-2-[(2-methylthiazol-5-yl)methyl]hexanoic 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/C13H21NO2S/c1-4-6-7-13(5-2,12(15)16)8-11-9-14-10( 3)17-11/h9H,4-8H2,1-3H3,(H,15,16)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KSSULEXOGUSVRX-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 { 39, 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 "255.12930009" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H21NO2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "255.38" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCC(CC)(CC1=CN=C(S1)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 "CCCCC(CC)(CC1=CN=C(S1)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 "255.12930009" } }, count { heavy-atom 17, 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 } } }