PC-Compounds ::= { { id { id cid 59015007 }, 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 }, element { o, o, 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 }, isotope { { aid 16, value 2 }, { aid 17, value 2 }, { aid 18, value 2 }, { aid 19, value 2 }, { aid 20, value 2 }, { aid 21, value 2 }, { aid 22, value 2 }, { aid 23, value 2 }, { aid 24, value 2 }, { aid 25, value 2 }, { aid 30, value 2 }, { aid 31, value 2 }, { aid 32, value 2 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 14 }, aid2 { 15, 33, 15, 4, 8, 9, 16, 5, 17, 18, 10, 11, 7, 12, 13, 14, 15, 19, 20, 21, 22, 23, 24, 25, 12, 26, 13, 27, 28, 29, 30, 31, 32 }, order { single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 15, bottom 14, below 19, parity counterclockwise, 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 }, conformers { { x { { 512, 10, -2 }, { 512, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 39621, 10, -4 }, { 262, 10, -2 }, { 4486, 10, -3 }, { 2754, 10, -3 }, { 4486, 10, -3 }, { 2754, 10, -3 }, { 362, 10, -2 }, { 462, 10, -2 }, { 424, 10, -2 }, { 3, 10, 0 }, { 424, 10, -2 }, { 3, 10, 0 }, { 41742, 10, -4 }, { 45446, 10, -4 }, { 33794, 10, -4 }, { 2, 10, 0 }, { 2408, 10, -3 }, { 262, 10, -2 }, { 5023, 10, -3 }, { 2217, 10, -3 }, { 5023, 10, -3 }, { 2217, 10, -3 }, { 362, 10, -2 }, { 3, 10, 0 }, { 424, 10, -2 }, { 574, 10, -2 } }, y { { 33172, 10, -4 }, { 15851, 10, -4 }, { -25489, 10, -4 }, { -15489, 10, -4 }, { -5489, 10, -4 }, { 14511, 10, -4 }, { 24511, 10, -4 }, { -34885, 10, -4 }, { -25489, 10, -4 }, { -489, 10, -4 }, { -489, 10, -4 }, { 9511, 10, -4 }, { 9511, 10, -4 }, { 34511, 10, -4 }, { 24511, 10, -4 }, { -25489, 10, -4 }, { -15489, 10, -4 }, { -15489, 10, -4 }, { 24511, 10, -4 }, { -40711, 10, -4 }, { -32765, 10, -4 }, { -37006, 10, -4 }, { -25489, 10, -4 }, { -19662, 10, -4 }, { -31689, 10, -4 }, { -3589, 10, -4 }, { -3589, 10, -4 }, { 12611, 10, -4 }, { 12611, 10, -4 }, { 40711, 10, -4 }, { 34511, 10, -4 }, { 34511, 10, -4 }, { 33172, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 10, 11 }, aid2 { 10, 11, 12, 13, 14, 12, 13 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 203, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07030000000000000000000000000000000000000003000 00000000000000010000001A00000800000D00809800320880000200880220D208000200002000 0008880100008808203280151080600024C00108880788C8E08EC0000000000000008000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2S)-2,3,3,3-tetradeuterio-2-[4-[1,1,2,3,3,3-hexadeuterio- 2-(trideuteriomethyl)propyl]phenyl]propanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2S)-2,3,3,3-tetradeuterio-2-[4-[1,1,2,3,3,3-hexadeuterio- 2-(trideuteriomethyl)propyl]phenyl]propanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2S)-2,3,3,3-tetradeuterio-2-[4-[1,1,2,3,3,3-hexade uterio-2-(trideuteriomethyl)propyl]phenyl]propanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2S)-2,3,3,3-tetradeuterio-2-[4-[1,1,2,3,3,3-hexadeuterio- 2-(trideuteriomethyl)propyl]phenyl]propanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2S)-2,3,3,3-tetradeuterio-2-[4-[1,1,2,3,3,3-hexadeuterio- 2-(trideuteriomethyl)propyl]phenyl]propanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(2S)-2,3,3,3-tetradeuterio-2-[4-[1,1,2,3,3,3-hexadeuterio- 2-(trideuteriomethyl)propyl]phenyl]propionic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/ h4-7,9-10H,8H2,1-3H3,(H,14,15)/t10-/m0/s1/i1D3,2D3,3D3,8D2,9D,10D" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HEFNNWSXXWATRW-JQZJEMPNSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 35, 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 "219.212277510" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H18O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "219.36" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CC1=CC=C(C=C1)C(C)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[2H][C@](C1=CC=C(C=C1)C([2H])([2H])C([2H])(C([2H])([2H])[2 H])C([2H])([2H])[2H])(C(=O)O)C([2H])([2H])[2H]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 373, 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 "219.212277510" } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 13, covalent-unit 1, tautomers -1 } } }