PC-Compounds ::= { { id { id cid 16212357 }, 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, 39, 40, 41, 42, 43, 44 }, element { o, o, c, 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, h, h, h, h, h, h, h }, isotope { { 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 26, value 2 }, { aid 27, value 2 }, { aid 28, value 2 }, { aid 29, value 2 }, { aid 30, value 2 }, { aid 31, value 2 }, { aid 32, value 2 }, { aid 33, value 2 }, { aid 34, value 2 }, { aid 35, value 2 }, { aid 36, value 2 }, { aid 37, value 2 }, { aid 38, value 2 }, { aid 39, value 2 }, { aid 40, value 2 }, { aid 41, value 2 }, { aid 42, value 2 }, { aid 43, value 2 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 16, 44, 16, 4, 5, 17, 18, 6, 19, 20, 7, 21, 22, 8, 23, 24, 9, 25, 26, 10, 27, 28, 11, 29, 30, 12, 31, 32, 13, 33, 34, 14, 35, 36, 15, 37, 38, 16, 39, 40, 41, 42, 43 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 25369, 10, -4 }, { 3403, 10, -3 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 103312, 10, -4 }, { 77331, 10, -4 }, { 111972, 10, -4 }, { 68671, 10, -4 }, { 120632, 10, -4 }, { 6001, 10, -3 }, { 129292, 10, -4 }, { 5135, 10, -3 }, { 137953, 10, -4 }, { 4269, 10, -3 }, { 146613, 10, -4 }, { 3403, 10, -3 }, { 97751, 10, -4 }, { 91551, 10, -4 }, { 89091, 10, -4 }, { 82891, 10, -4 }, { 106412, 10, -4 }, { 100212, 10, -4 }, { 80431, 10, -4 }, { 74231, 10, -4 }, { 115072, 10, -4 }, { 108872, 10, -4 }, { 71771, 10, -4 }, { 65571, 10, -4 }, { 123732, 10, -4 }, { 117532, 10, -4 }, { 6311, 10, -3 }, { 5691, 10, -3 }, { 132392, 10, -4 }, { 126192, 10, -4 }, { 5445, 10, -3 }, { 4825, 10, -3 }, { 141053, 10, -4 }, { 134853, 10, -4 }, { 4579, 10, -3 }, { 3959, 10, -3 }, { 151982, 10, -4 }, { 149713, 10, -4 }, { 143513, 10, -4 }, { 2, 10, 0 } }, y { { -25185, 10, -4 }, { -40185, 10, -4 }, { 4815, 10, -4 }, { -185, 10, -4 }, { 9815, 10, -4 }, { -5185, 10, -4 }, { 14815, 10, -4 }, { -10185, 10, -4 }, { 19815, 10, -4 }, { -15185, 10, -4 }, { 24815, 10, -4 }, { -20185, 10, -4 }, { 29815, 10, -4 }, { -25185, 10, -4 }, { 34815, 10, -4 }, { -30185, 10, -4 }, { -554, 10, -4 }, { 10185, 10, -4 }, { -5554, 10, -4 }, { 5185, 10, -4 }, { 4446, 10, -4 }, { 15185, 10, -4 }, { -10554, 10, -4 }, { 185, 10, -4 }, { 9446, 10, -4 }, { 20185, 10, -4 }, { -15554, 10, -4 }, { -4815, 10, -4 }, { 14446, 10, -4 }, { 25185, 10, -4 }, { -20554, 10, -4 }, { -9815, 10, -4 }, { 19446, 10, -4 }, { 30185, 10, -4 }, { -25554, 10, -4 }, { -14815, 10, -4 }, { 24446, 10, -4 }, { 35185, 10, -4 }, { -30554, 10, -4 }, { -19815, 10, -4 }, { 37915, 10, -4 }, { 29446, 10, -4 }, { 40185, 10, -4 }, { -28285, 10, -4 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 155, 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 2 }, { 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 12 }, { 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 '00000371E07030000000000000000000000000000000000000000000 00000000000000000000001A000008000008008080000208000002000800009008000000000000 0000000100000000001200000000400004000000000188C8A08000000000000000000000000000 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 "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14 ,14,14-heptacosadeuteriotetradecanoic 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 "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14 ,14,14-heptacosadeuteriotetradecanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14 ,14,14-heptacosadeuteriotetradecanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14 ,14,14-heptacosadeuteriotetradecanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14 ,14,14-heptacosadeuteriotetradecanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14 ,14,14-heptacosadeuteriomyristic 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/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/ h2-13H2,1H3,(H,15,16)/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "TUNFSRHWOTWDNC-RZVOLPTOSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 53, 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 "255.378402272" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H28O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "255.54" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C( [2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C( [2H])([2H])C([2H])([2H])C([2H])([2H])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 { 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 "255.378402272" } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 27, covalent-unit 1, tautomers -1 } } }