PC-Compounds ::= { { id { id cid 21627506 }, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, element { o, o, c, c, c, c, 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, h, h, h, h, h, h }, isotope { { aid 21, value 2 }, { aid 22, value 2 }, { aid 23, value 2 }, { aid 24, value 2 }, { aid 27, value 2 }, { aid 28, value 2 }, { aid 29, value 2 }, { aid 30, value 2 }, { aid 37, value 2 }, { aid 38, value 2 }, { aid 43, value 2 }, { aid 44, value 2 }, { aid 51, value 2 }, { aid 52, value 2 }, { aid 53, 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, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 20, 54, 20, 4, 5, 21, 22, 6, 23, 24, 7, 25, 26, 11, 27, 28, 14, 29, 30, 9, 10, 31, 32, 12, 33, 34, 13, 35, 36, 16, 37, 38, 15, 39, 40, 17, 41, 42, 19, 43, 44, 18, 45, 46, 17, 47, 48, 20, 49, 50, 51, 52, 53 }, 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, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 16, ltop 11, lbottom 47, right 17, rtop 13, rbottom 48, parity same, type planar } }, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 25369, 10, -4 }, { 3403, 10, -3 }, { 111972, 10, -4 }, { 111972, 10, -4 }, { 111972, 10, -4 }, { 111972, 10, -4 }, { 120632, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 111972, 10, -4 }, { 6001, 10, -3 }, { 94651, 10, -4 }, { 129292, 10, -4 }, { 5135, 10, -3 }, { 111972, 10, -4 }, { 103312, 10, -4 }, { 4269, 10, -3 }, { 137953, 10, -4 }, { 3403, 10, -3 }, { 118172, 10, -4 }, { 105772, 10, -4 }, { 118172, 10, -4 }, { 105772, 10, -4 }, { 109851, 10, -4 }, { 105866, 10, -4 }, { 118172, 10, -4 }, { 105772, 10, -4 }, { 117532, 10, -4 }, { 123732, 10, -4 }, { 81316, 10, -4 }, { 73346, 10, -4 }, { 64685, 10, -4 }, { 72656, 10, -4 }, { 82006, 10, -4 }, { 89976, 10, -4 }, { 118172, 10, -4 }, { 105772, 10, -4 }, { 63996, 10, -4 }, { 56025, 10, -4 }, { 98637, 10, -4 }, { 90666, 10, -4 }, { 126192, 10, -4 }, { 132392, 10, -4 }, { 47365, 10, -4 }, { 55335, 10, -4 }, { 117341, 10, -4 }, { 103312, 10, -4 }, { 46675, 10, -4 }, { 38705, 10, -4 }, { 143322, 10, -4 }, { 134853, 10, -4 }, { 141053, 10, -4 }, { 2, 10, 0 } }, y { { -27685, 10, -4 }, { -42685, 10, -4 }, { 12315, 10, -4 }, { 2315, 10, -4 }, { 22315, 10, -4 }, { -7685, 10, -4 }, { 27315, 10, -4 }, { -27685, 10, -4 }, { -32685, 10, -4 }, { -32685, 10, -4 }, { -17685, 10, -4 }, { -27685, 10, -4 }, { -27685, 10, -4 }, { 32315, 10, -4 }, { -32685, 10, -4 }, { -27685, 10, -4 }, { -32685, 10, -4 }, { -27685, 10, -4 }, { 37315, 10, -4 }, { -32685, 10, -4 }, { 12315, 10, -4 }, { 12315, 10, -4 }, { 2315, 10, -4 }, { 2315, 10, -4 }, { 28141, 10, -4 }, { 21239, 10, -4 }, { -7685, 10, -4 }, { -7685, 10, -4 }, { 32685, 10, -4 }, { 21946, 10, -4 }, { -22935, 10, -4 }, { -22935, 10, -4 }, { -37434, 10, -4 }, { -37434, 10, -4 }, { -37434, 10, -4 }, { -37434, 10, -4 }, { -17685, 10, -4 }, { -17685, 10, -4 }, { -22935, 10, -4 }, { -22935, 10, -4 }, { -22935, 10, -4 }, { -22935, 10, -4 }, { 37685, 10, -4 }, { 26946, 10, -4 }, { -37434, 10, -4 }, { -37434, 10, -4 }, { -30785, 10, -4 }, { -38885, 10, -4 }, { -22935, 10, -4 }, { -22935, 10, -4 }, { 40415, 10, -4 }, { 42685, 10, -4 }, { 31946, 10, -4 }, { -30785, 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 { 234, 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 15 }, { 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 '00000371F07830000000000000000000000000000000000000000000 00000000000000000000001A00000800000800808000020800000200880020D208000000002000 0008080100000800001200010000400004800008000388C8A08000000000000000000000000000 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 "(Z)-11,11,12,12,13,13,14,14,16,16,17,17,18,18,18-pentadeca deuteriooctadec-9-enoic 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 "(Z)-11,11,12,12,13,13,14,14,16,16,17,17,18,18,18-pentadeca deuterio-9-octadecenoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-11,11,12,12,13,13,14,14,16,16,17,17,18,18,18-pe ntadecadeuteriooctadec-9-enoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-11,11,12,12,13,13,14,14,16,16,17,17,18,18,18-pentadeca deuteriooctadec-9-enoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-11,11,12,12,13,13,14,14,16,16,17,17,18,18,18-pentadeca deuteriooctadec-9-enoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-11,11,12,12,13,13,14,14,16,16,17,17,18,18,18-pentadeca deuteriooctadec-9-enoic 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/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16- 17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9-/i1D3,2D2,3D2,5D2,6D2,7D2,8 D2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZQPPMHVWECSIRJ-KVQWEPJASA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 65, 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 "297.350031512" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H34O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "297.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCC=CCCCCCCCC(=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])CC([2H])([2H])C ([2H])([2H])C([2H])([2H])C([2H])([2H])/C=C\CCCCCCCC(=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 "297.350031512" } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 15, covalent-unit 1, tautomers -1 } } }