PC-Compounds ::= { { id { id cid 9843407 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, element { o, o, o, o, o, o, c, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 25, 25, 25, 26, 26, 27, 27 }, aid2 { 9, 57, 24, 61, 24, 25, 67, 26, 68, 27, 69, 8, 9, 28, 29, 10, 30, 31, 13, 32, 14, 33, 34, 12, 15, 35, 36, 16, 37, 38, 20, 39, 40, 19, 43, 44, 17, 41, 42, 18, 45, 46, 21, 47, 48, 22, 49, 50, 23, 51, 52, 21, 53, 54, 24, 55, 56, 58, 59, 60, 26, 27, 62, 63, 64, 65, 66 }, order { single, single, 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, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 7, bottom 13, below 32, parity any, type tetrahedral }, planar { left 20, ltop 13, lbottom 53, right 21, rtop 17, rbottom 54, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69 }, conformers { { x { { 57331, 10, -4 }, { 117953, 10, -4 }, { 126613, 10, -4 }, { 63306, 10, -4 }, { 80627, 10, -4 }, { 45986, 10, -4 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 3135, 10, -3 }, { 91972, 10, -4 }, { 100632, 10, -4 }, { 65991, 10, -4 }, { 2269, 10, -3 }, { 91972, 10, -4 }, { 100632, 10, -4 }, { 83312, 10, -4 }, { 109292, 10, -4 }, { 1403, 10, -3 }, { 74651, 10, -4 }, { 83312, 10, -4 }, { 109292, 10, -4 }, { 5369, 10, -4 }, { 117953, 10, -4 }, { 63306, 10, -4 }, { 71967, 10, -4 }, { 54646, 10, -4 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 36025, 10, -4 }, { 43996, 10, -4 }, { 51962, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 89851, 10, -4 }, { 85866, 10, -4 }, { 102753, 10, -4 }, { 106738, 10, -4 }, { 69976, 10, -4 }, { 62006, 10, -4 }, { 94092, 10, -4 }, { 98078, 10, -4 }, { 18705, 10, -4 }, { 26675, 10, -4 }, { 98512, 10, -4 }, { 94526, 10, -4 }, { 81191, 10, -4 }, { 77206, 10, -4 }, { 111413, 10, -4 }, { 115398, 10, -4 }, { 18015, 10, -4 }, { 10044, 10, -4 }, { 74651, 10, -4 }, { 88681, 10, -4 }, { 107172, 10, -4 }, { 103187, 10, -4 }, { 51962, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 123322, 10, -4 }, { 68676, 10, -4 }, { 75952, 10, -4 }, { 67981, 10, -4 }, { 58632, 10, -4 }, { 50661, 10, -4 }, { 57937, 10, -4 }, { 85996, 10, -4 }, { 40617, 10, -4 } }, y { { 4595, 10, -3 }, { 130949, 10, -4 }, { 115949, 10, -4 }, { 31, 10, -2 }, { 131, 10, -2 }, { 131, 10, -2 }, { 6095, 10, -3 }, { 5595, 10, -3 }, { 5595, 10, -3 }, { 6095, 10, -3 }, { 8595, 10, -3 }, { 9095, 10, -3 }, { 6095, 10, -3 }, { 5595, 10, -3 }, { 7595, 10, -3 }, { 100949, 10, -4 }, { 7095, 10, -3 }, { 105949, 10, -4 }, { 6095, 10, -3 }, { 5595, 10, -3 }, { 6095, 10, -3 }, { 115949, 10, -4 }, { 5595, 10, -3 }, { 120949, 10, -4 }, { 131, 10, -2 }, { 181, 10, -2 }, { 181, 10, -2 }, { 65699, 10, -4 }, { 65699, 10, -4 }, { 512, 10, -2 }, { 512, 10, -2 }, { 5285, 10, -3 }, { 65699, 10, -4 }, { 65699, 10, -4 }, { 91776, 10, -4 }, { 84873, 10, -4 }, { 85123, 10, -4 }, { 92026, 10, -4 }, { 65699, 10, -4 }, { 65699, 10, -4 }, { 70123, 10, -4 }, { 77026, 10, -4 }, { 512, 10, -2 }, { 512, 10, -2 }, { 106776, 10, -4 }, { 99873, 10, -4 }, { 76776, 10, -4 }, { 69873, 10, -4 }, { 100123, 10, -4 }, { 107026, 10, -4 }, { 65699, 10, -4 }, { 65699, 10, -4 }, { 4975, 10, -3 }, { 5785, 10, -3 }, { 121776, 10, -4 }, { 114873, 10, -4 }, { 4285, 10, -3 }, { 61319, 10, -4 }, { 5285, 10, -3 }, { 5058, 10, -3 }, { 134049, 10, -4 }, { 1, 10, 0 }, { 22849, 10, -4 }, { 22849, 10, -4 }, { 22849, 10, -4 }, { 22849, 10, -4 }, { 0, 10, 0 }, { 162, 10, -2 }, { 162, 10, -2 } }, style { annotation { wavy }, aid1 { 9 }, aid2 { 1 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 286, 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 6 }, { 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 5 }, { 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 17 }, { 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 '00000371F07838000000000000000000000000000000000000000000 00000000000000000000001A00000800000814A08002020800000200880020D208000000002000 0008080100000801101200010000400005C00009000388C8A08000000000000000000000000000 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 "glycerol;(Z)-12-hydroxyoctadec-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)-12-hydroxy-9-octadecenoic acid;propane-1,2,3-triol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-12-hydroxyoctadec-9-enoic acid;propane-1,2,3-triol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-12-hydroxyoctadec-9-enoic acid;propane-1,2,3-triol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-12-oxidanyloctadec-9-enoic acid;propane-1,2,3-triol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "glycerol;(Z)-12-hydroxyoctadec-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/C18H34O3.C3H8O3/c1-2-3-4-11-14-17(19)15-12-9-7-5- 6-8-10-13-16-18(20)21;4-1-3(6)2-5/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21) ;3-6H,1-2H2/b12-9-;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CJJXHKDWGQADHB-MWMYENNMSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "390.29813906" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H42O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "390.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCC(CC=CCCCCCCCC(=O)O)O.C(C(CO)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCC(C/C=C\CCCCCCCC(=O)O)O.C(C(CO)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 { 118, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "390.29813906" } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }