PC-Compounds ::= { { id { id cid 56845126 }, 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 47, value 3 }, { aid 48, value 3 } } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 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, 16, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 20, 54, 20, 4, 5, 21, 22, 8, 23, 24, 11, 25, 26, 7, 9, 27, 28, 10, 29, 30, 12, 31, 32, 13, 33, 34, 14, 35, 36, 15, 37, 38, 16, 39, 40, 17, 41, 42, 18, 43, 44, 19, 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 12, lbottom 47, right 17, rtop 48, rbottom 13, parity opposite, 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 }, { 146613, 10, -4 }, { 137953, 10, -4 }, { 155273, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 129292, 10, -4 }, { 85991, 10, -4 }, { 6001, 10, -3 }, { 163933, 10, -4 }, { 120632, 10, -4 }, { 94651, 10, -4 }, { 5135, 10, -3 }, { 172594, 10, -4 }, { 111972, 10, -4 }, { 103312, 10, -4 }, { 4269, 10, -3 }, { 181254, 10, -4 }, { 3403, 10, -3 }, { 150598, 10, -4 }, { 142628, 10, -4 }, { 133967, 10, -4 }, { 141938, 10, -4 }, { 151288, 10, -4 }, { 159258, 10, -4 }, { 81316, 10, -4 }, { 73346, 10, -4 }, { 64685, 10, -4 }, { 72656, 10, -4 }, { 133278, 10, -4 }, { 125307, 10, -4 }, { 82006, 10, -4 }, { 89976, 10, -4 }, { 63996, 10, -4 }, { 56025, 10, -4 }, { 167919, 10, -4 }, { 159948, 10, -4 }, { 116647, 10, -4 }, { 124617, 10, -4 }, { 98637, 10, -4 }, { 90666, 10, -4 }, { 47365, 10, -4 }, { 55335, 10, -4 }, { 168608, 10, -4 }, { 176579, 10, -4 }, { 111972, 10, -4 }, { 103312, 10, -4 }, { 46675, 10, -4 }, { 38705, 10, -4 }, { 184354, 10, -4 }, { 186623, 10, -4 }, { 178154, 10, -4 }, { 2, 10, 0 } }, y { { 44, 10, -2 }, { -106, 10, -2 }, { 44, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { 44, 10, -2 }, { -6, 10, -2 }, { 44, 10, -2 }, { -6, 10, -2 }, { 44, 10, -2 }, { 44, 10, -2 }, { -6, 10, -2 }, { 44, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { 44, 10, -2 }, { -6, 10, -2 }, { 44, 10, -2 }, { 44, 10, -2 }, { -6, 10, -2 }, { 9149, 10, -4 }, { 9149, 10, -4 }, { -5349, 10, -4 }, { -5349, 10, -4 }, { -5349, 10, -4 }, { -5349, 10, -4 }, { 9149, 10, -4 }, { 9149, 10, -4 }, { -5349, 10, -4 }, { -5349, 10, -4 }, { 9149, 10, -4 }, { 9149, 10, -4 }, { -5349, 10, -4 }, { -5349, 10, -4 }, { 9149, 10, -4 }, { 9149, 10, -4 }, { 9149, 10, -4 }, { 9149, 10, -4 }, { -5349, 10, -4 }, { -5349, 10, -4 }, { 9149, 10, -4 }, { 9149, 10, -4 }, { -5349, 10, -4 }, { -5349, 10, -4 }, { -5349, 10, -4 }, { -5349, 10, -4 }, { 106, 10, -2 }, { -68, 10, -2 }, { 9149, 10, -4 }, { 9149, 10, -4 }, { -969, 10, -4 }, { 75, 10, -2 }, { 9769, 10, -4 }, { 13, 10, -2 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 "(E)-9,10-ditritiooctadec-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 "(E)-9,10-ditritio-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 "(E)-9,10-ditritiooctadec-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 "(E)-9,10-ditritiooctadec-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 "(E)-9,10-ditritiooctadec-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 "(E)-9,10-ditritiooctadec-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+/i9T,10T" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZQPPMHVWECSIRJ-BVCFLBILSA-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 "286.272328822" }, { 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 "286.5" }, { 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 "[3H]/C(=C(/[3H])\CCCCCCCC(=O)O)/CCCCCCCC" }, { 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 "286.272328822" } }, 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 2, covalent-unit 1, tautomers -1 } } }