PC-Compounds ::= { { id { id cid 70559881 }, 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, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93 }, element { o, o, c, c, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 12, 74, 12, 4, 5, 8, 12, 6, 36, 37, 7, 38, 39, 9, 40, 41, 10, 42, 43, 17, 18, 11, 44, 45, 14, 46, 47, 13, 48, 49, 15, 50, 51, 16, 52, 53, 19, 54, 55, 22, 56, 57, 24, 58, 25, 59, 20, 60, 61, 21, 62, 63, 23, 64, 65, 27, 66, 67, 26, 68, 69, 29, 70, 29, 71, 28, 72, 73, 31, 75, 76, 30, 77, 78, 79, 32, 80, 81, 34, 82, 83, 33, 84, 85, 35, 86, 87, 88, 89, 90, 91, 92, 93 }, order { single, single, double, 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, 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, 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 } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 8, below 12, parity any, 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, 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, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93 }, conformers { { x { { 9866, 10, -3 }, { 8134, 10, -3 }, { 9, 10, 0 }, { 1, 10, 1 }, { 8, 10, 0 }, { 105, 10, -1 }, { 75, 10, -1 }, { 9, 10, 0 }, { 115, 10, -1 }, { 65, 10, -1 }, { 12, 10, 0 }, { 9, 10, 0 }, { 13, 10, 0 }, { 6, 10, 0 }, { 135, 10, -1 }, { 5, 10, 0 }, { 9866, 10, -3 }, { 8134, 10, -3 }, { 145, 10, -1 }, { 15, 10, 0 }, { 16, 10, 0 }, { 45, 10, -1 }, { 165, 10, -1 }, { 9866, 10, -3 }, { 8134, 10, -3 }, { 175, 10, -1 }, { 35, 10, -1 }, { 18, 10, 0 }, { 9, 10, 0 }, { 19, 10, 0 }, { 3, 10, 0 }, { 195, 10, -1 }, { 205, 10, -1 }, { 2, 10, 0 }, { 21, 10, 0 }, { 98923, 10, -4 }, { 105826, 10, -4 }, { 74174, 10, -4 }, { 81077, 10, -4 }, { 106077, 10, -4 }, { 99174, 10, -4 }, { 80826, 10, -4 }, { 73923, 10, -4 }, { 113923, 10, -4 }, { 120826, 10, -4 }, { 59174, 10, -4 }, { 66077, 10, -4 }, { 121077, 10, -4 }, { 114174, 10, -4 }, { 128923, 10, -4 }, { 135826, 10, -4 }, { 65826, 10, -4 }, { 58923, 10, -4 }, { 136077, 10, -4 }, { 129174, 10, -4 }, { 44174, 10, -4 }, { 51077, 10, -4 }, { 10403, 10, -3 }, { 7597, 10, -3 }, { 143923, 10, -4 }, { 150826, 10, -4 }, { 151077, 10, -4 }, { 144174, 10, -4 }, { 158923, 10, -4 }, { 165826, 10, -4 }, { 50826, 10, -4 }, { 43923, 10, -4 }, { 166077, 10, -4 }, { 159174, 10, -4 }, { 10403, 10, -3 }, { 7597, 10, -3 }, { 173923, 10, -4 }, { 180826, 10, -4 }, { 9866, 10, -3 }, { 29174, 10, -4 }, { 36077, 10, -4 }, { 181077, 10, -4 }, { 174174, 10, -4 }, { 9, 10, 0 }, { 188923, 10, -4 }, { 195826, 10, -4 }, { 35826, 10, -4 }, { 28923, 10, -4 }, { 196077, 10, -4 }, { 189174, 10, -4 }, { 203923, 10, -4 }, { 210826, 10, -4 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 215369, 10, -4 }, { 2131, 10, -2 }, { 204631, 10, -4 } }, y { { -4641, 10, -4 }, { -4641, 10, -4 }, { -19641, 10, -4 }, { -19641, 10, -4 }, { -19641, 10, -4 }, { -10981, 10, -4 }, { -10981, 10, -4 }, { -29641, 10, -4 }, { -10981, 10, -4 }, { -10981, 10, -4 }, { -2321, 10, -4 }, { -9641, 10, -4 }, { -2321, 10, -4 }, { -2321, 10, -4 }, { 634, 10, -3 }, { -2321, 10, -4 }, { -34641, 10, -4 }, { -34641, 10, -4 }, { 634, 10, -3 }, { 15, 10, -1 }, { 15, 10, -1 }, { 634, 10, -3 }, { 2366, 10, -3 }, { -44641, 10, -4 }, { -44641, 10, -4 }, { 2366, 10, -3 }, { 634, 10, -3 }, { 3232, 10, -3 }, { -49641, 10, -4 }, { 3232, 10, -3 }, { 15, 10, -1 }, { 40981, 10, -4 }, { 40981, 10, -4 }, { 15, 10, -1 }, { 49641, 10, -4 }, { -25747, 10, -4 }, { -21761, 10, -4 }, { -21761, 10, -4 }, { -25747, 10, -4 }, { -4875, 10, -4 }, { -886, 10, -3 }, { -886, 10, -3 }, { -4875, 10, -4 }, { -17087, 10, -4 }, { -13101, 10, -4 }, { -13101, 10, -4 }, { -17087, 10, -4 }, { 3785, 10, -4 }, { -2, 10, -2 }, { -8426, 10, -4 }, { -4441, 10, -4 }, { -2, 10, -2 }, { 3785, 10, -4 }, { 12446, 10, -4 }, { 846, 10, -3 }, { -4441, 10, -4 }, { -8426, 10, -4 }, { -31541, 10, -4 }, { -31541, 10, -4 }, { 234, 10, -4 }, { 4219, 10, -4 }, { 21106, 10, -4 }, { 1712, 10, -3 }, { 8894, 10, -4 }, { 1288, 10, -3 }, { 846, 10, -3 }, { 12446, 10, -4 }, { 29766, 10, -4 }, { 25781, 10, -4 }, { -47741, 10, -4 }, { -47741, 10, -4 }, { 17554, 10, -4 }, { 2154, 10, -3 }, { 1559, 10, -4 }, { 4219, 10, -4 }, { 234, 10, -4 }, { 38426, 10, -4 }, { 34441, 10, -4 }, { -55841, 10, -4 }, { 26215, 10, -4 }, { 302, 10, -2 }, { 1712, 10, -3 }, { 21106, 10, -4 }, { 47087, 10, -4 }, { 43101, 10, -4 }, { 34875, 10, -4 }, { 3886, 10, -3 }, { 212, 10, -2 }, { 15, 10, -1 }, { 88, 10, -2 }, { 46541, 10, -4 }, { 5501, 10, -3 }, { 52741, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 8, 8, 17, 18, 24, 25 }, aid2 { 5, 17, 18, 24, 25, 29, 29 } } } } } }, 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 { 468, 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 25 }, { 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 '00000371F07C30000000000000000000000000000000000000003000 00000000000000010000001A00000800000E00809800320880000200880220D208000200002000 0008880100008808203280151080600024C00108880788C8E08F80000000000000000000000000 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 "2-nonyl-2-phenyl-octadecanoic 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 "2-nonyl-2-phenyloctadecanoic 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 "2-nonyl-2-phenyloctadecanoic 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 "2-nonyl-2-phenyloctadecanoic 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 "2-nonyl-2-phenyl-octadecanoic 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 "2-nonyl-2-phenyl-stearic 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/C33H58O2/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-26 -30-33(32(34)35,31-27-23-22-24-28-31)29-25-20-18-10-8-6-4-2/h22-24,27-28H,3-21 ,25-26,29-30H2,1-2H3,(H,34,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JGALVYKLXQDIBG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 144, 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 "486.44368109" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C33H58O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "486.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCCCCCCCCCC(CCCCCCCCC)(C1=CC=CC=C1)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 "CCCCCCCCCCCCCCCCC(CCCCCCCCC)(C1=CC=CC=C1)C(=O)O" }, { 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 "486.44368109" } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }