PC-Compounds ::= { { id { id cid 70661515 }, 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 }, element { 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, 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, 3, 4, 5, 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, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 33 }, aid2 { 13, 65, 18, 33, 26, 75, 26, 7, 16, 17, 19, 8, 18, 20, 21, 9, 34, 35, 10, 36, 37, 11, 38, 39, 12, 40, 41, 14, 42, 43, 15, 44, 45, 14, 15, 46, 47, 48, 49, 50, 26, 51, 52, 22, 23, 53, 54, 55, 56, 57, 24, 25, 58, 59, 60, 27, 61, 28, 62, 29, 63, 30, 64, 31, 66, 31, 67, 32, 68, 32, 69, 70, 71, 72, 73, 74 }, order { 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, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 7, top 16, bottom 17, below 19, parity any, type tetrahedral }, tetrahedral { center 6, above 8, top 18, bottom 20, below 21, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 14, bottom 15, below 46, 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 }, conformers { { x { { 8232, 10, -3 }, { 120981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 112321, 10, -4 }, { 4732, 10, -3 }, { 107321, 10, -4 }, { 5232, 10, -3 }, { 9732, 10, -3 }, { 6232, 10, -3 }, { 9232, 10, -3 }, { 7732, 10, -3 }, { 6732, 10, -3 }, { 8232, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 120981, 10, -4 }, { 2732, 10, -3 }, { 117321, 10, -4 }, { 10366, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 112321, 10, -4 }, { 127321, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 117321, 10, -4 }, { 132321, 10, -4 }, { 3732, 10, -3 }, { 127321, 10, -4 }, { 129641, 10, -4 }, { 46244, 10, -4 }, { 53147, 10, -4 }, { 106244, 10, -4 }, { 113147, 10, -4 }, { 53397, 10, -4 }, { 46494, 10, -4 }, { 98397, 10, -4 }, { 91494, 10, -4 }, { 61244, 10, -4 }, { 68147, 10, -4 }, { 91244, 10, -4 }, { 98147, 10, -4 }, { 8352, 10, -3 }, { 68397, 10, -4 }, { 61494, 10, -4 }, { 83397, 10, -4 }, { 76494, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 127087, 10, -4 }, { 123101, 10, -4 }, { 2732, 10, -3 }, { 2112, 10, -3 }, { 2732, 10, -3 }, { 10676, 10, -3 }, { 98291, 10, -4 }, { 10056, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 106121, 10, -4 }, { 130421, 10, -4 }, { 8852, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 114221, 10, -4 }, { 138521, 10, -4 }, { 3732, 10, -3 }, { 130421, 10, -4 }, { 126541, 10, -4 }, { 13501, 10, -3 }, { 132741, 10, -4 }, { 3403, 10, -3 } }, y { { -10981, 10, -4 }, { 866, 10, -3 }, { 5359, 10, -4 }, { -9641, 10, -4 }, { -19641, 10, -4 }, { 2366, 10, -3 }, { -19641, 10, -4 }, { 15, 10, -1 }, { -10981, 10, -4 }, { 15, 10, -1 }, { -10981, 10, -4 }, { 634, 10, -3 }, { -2321, 10, -4 }, { -2321, 10, -4 }, { 634, 10, -3 }, { -9641, 10, -4 }, { -29641, 10, -4 }, { 1866, 10, -3 }, { -19641, 10, -4 }, { 3232, 10, -3 }, { 2866, 10, -3 }, { -34641, 10, -4 }, { -34641, 10, -4 }, { 40981, 10, -4 }, { 3232, 10, -3 }, { -4641, 10, -4 }, { -44641, 10, -4 }, { -44641, 10, -4 }, { 49641, 10, -4 }, { 40981, 10, -4 }, { -49641, 10, -4 }, { 49641, 10, -4 }, { 366, 10, -3 }, { -25747, 10, -4 }, { -21761, 10, -4 }, { 8894, 10, -4 }, { 1288, 10, -3 }, { -4875, 10, -4 }, { -886, 10, -3 }, { 21106, 10, -4 }, { 1712, 10, -3 }, { -17087, 10, -4 }, { -13101, 10, -4 }, { 234, 10, -4 }, { 4219, 10, -4 }, { -2321, 10, -4 }, { 3785, 10, -4 }, { -2, 10, -2 }, { 12446, 10, -4 }, { 846, 10, -3 }, { -10718, 10, -4 }, { -3815, 10, -4 }, { 17584, 10, -4 }, { 24486, 10, -4 }, { -13441, 10, -4 }, { -19641, 10, -4 }, { -25841, 10, -4 }, { 3403, 10, -3 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { -31541, 10, -4 }, { -31541, 10, -4 }, { 40981, 10, -4 }, { 26951, 10, -4 }, { -10981, 10, -4 }, { -47741, 10, -4 }, { -47741, 10, -4 }, { 5501, 10, -3 }, { 40981, 10, -4 }, { -55841, 10, -4 }, { 5501, 10, -3 }, { -1709, 10, -4 }, { 56, 10, -3 }, { 903, 10, -3 }, { 8459, 10, -4 } }, style { annotation { wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 6, 13, 17, 17, 20, 20, 22, 23, 24, 25, 27, 28, 29, 30 }, aid2 { 19, 21, 1, 22, 23, 24, 25, 27, 28, 29, 30, 31, 31, 32, 32 } } } } } }, 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 { 538, 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 4 }, { 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 2 }, { 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 16 }, { 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 '00000371F07838000000000000000000000000000000000000003060 00000000000000014000001A00000800000E14A09802320880000600880220D208000200002000 0008880100008808303280111080600024C00108880788C8E08F80000000000000000000000000 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 "8-hydroxy-14-methoxy-3,13-dimethyl-3,13-diphenyl-tetradeca noic 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 "8-hydroxy-14-methoxy-3,13-dimethyl-3,13-diphenyltetradecan oic 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 "8-hydroxy-14-methoxy-3,13-dimethyl-3,13-diphenyltetradecan oic 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 "8-hydroxy-14-methoxy-3,13-dimethyl-3,13-diphenyltetradecan oic 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 "14-methoxy-3,13-dimethyl-8-oxidanyl-3,13-diphenyl-tetradec anoic 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 "8-hydroxy-14-methoxy-3,13-dimethyl-3,13-diphenyl-myristic 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/C29H42O4/c1-28(22-27(31)32,24-14-6-4-7-15-24)20-1 2-10-18-26(30)19-11-13-21-29(2,23-33-3)25-16-8-5-9-17-25/h4-9,14-17,26,30H,10- 13,18-23H2,1-3H3,(H,31,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DMKKANDNUWKSRJ-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 { 7, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "454.30830982" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H42O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "454.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(CCCCC(CCCCC(C)(COC)C1=CC=CC=C1)O)(CC(=O)O)C2=CC=CC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(CCCCC(CCCCC(C)(COC)C1=CC=CC=C1)O)(CC(=O)O)C2=CC=CC=C2" }, { 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 { 668, 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 "454.30830982" } }, count { heavy-atom 33, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }