PC-Compounds ::= { { id { id cid 70555566 }, 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 }, 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, 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, 8, 9, 9, 9, 10, 10, 10, 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, 20, 21, 21, 22, 22, 22, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31 }, aid2 { 23, 81, 23, 4, 5, 32, 33, 6, 34, 35, 7, 36, 37, 8, 38, 39, 9, 40, 41, 10, 42, 43, 11, 44, 45, 12, 46, 47, 13, 48, 49, 14, 50, 51, 15, 52, 53, 16, 54, 55, 17, 56, 57, 18, 58, 59, 19, 60, 61, 21, 23, 62, 20, 63, 64, 22, 65, 66, 25, 26, 24, 67, 68, 28, 69, 70, 27, 29, 30, 71, 31, 72, 73, 74, 75, 76, 77, 78, 31, 79, 80 }, 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, 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, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 18, above 16, top 21, bottom 23, below 62, 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 }, conformers { { x { { 115263, 10, -4 }, { 123923, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 106603, 10, -4 }, { 2866, 10, -3 }, { 115263, 10, -4 }, { 2, 10, 0 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 95388, 10, -4 }, { 91403, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 83176, 10, -4 }, { 87162, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 104048, 10, -4 }, { 100063, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 91836, 10, -4 }, { 95822, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 111972, 10, -4 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 34766, 10, -4 }, { 30781, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 120632, 10, -4 }, { 92573, 10, -4 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 92382, 10, -4 }, { 83913, 10, -4 }, { 86182, 10, -4 }, { 120632, 10, -4 }, { 106603, 10, -4 }, { 120632, 10, -4 } }, y { { -45, 10, -1 }, { -6, 10, 0 }, { 0, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { -15, 10, -1 }, { 15, 10, -1 }, { -25, 10, -1 }, { 2, 10, 0 }, { -3, 10, 0 }, { 3, 10, 0 }, { -4, 10, 0 }, { 35, 10, -1 }, { -45, 10, -1 }, { 45, 10, -1 }, { -55, 10, -1 }, { 5, 10, 0 }, { -6, 10, 0 }, { 6, 10, 0 }, { 65, 10, -1 }, { -7, 10, 0 }, { 75, 10, -1 }, { -55, 10, -1 }, { 8, 10, 0 }, { -75, 10, -1 }, { -75, 10, -1 }, { -85, 10, -1 }, { 9, 10, 0 }, { -7, 10, 0 }, { -85, 10, -1 }, { -9, 10, 0 }, { -1077, 10, -4 }, { 5826, 10, -4 }, { -8923, 10, -4 }, { -15826, 10, -4 }, { 6077, 10, -4 }, { -826, 10, -4 }, { -16077, 10, -4 }, { -9174, 10, -4 }, { 13923, 10, -4 }, { 20826, 10, -4 }, { -23923, 10, -4 }, { -30826, 10, -4 }, { 21077, 10, -4 }, { 14174, 10, -4 }, { -31077, 10, -4 }, { -24174, 10, -4 }, { 28923, 10, -4 }, { 35826, 10, -4 }, { -38923, 10, -4 }, { -45826, 10, -4 }, { 36077, 10, -4 }, { 29174, 10, -4 }, { -46077, 10, -4 }, { -39174, 10, -4 }, { 43923, 10, -4 }, { 50826, 10, -4 }, { -53923, 10, -4 }, { -60826, 10, -4 }, { 51077, 10, -4 }, { 44174, 10, -4 }, { -631, 10, -2 }, { 58923, 10, -4 }, { 65826, 10, -4 }, { 66077, 10, -4 }, { 59174, 10, -4 }, { 73923, 10, -4 }, { 80826, 10, -4 }, { 81077, 10, -4 }, { 74174, 10, -4 }, { -719, 10, -2 }, { -881, 10, -2 }, { 9, 10, 0 }, { 962, 10, -2 }, { 9, 10, 0 }, { -64631, 10, -4 }, { -669, 10, -2 }, { -75369, 10, -4 }, { -881, 10, -2 }, { -962, 10, -2 }, { -419, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 21, 21, 25, 26, 27, 30 }, aid2 { 16, 25, 26, 27, 30, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 406, 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 21 }, { 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 '00000371F07830000000000000000000000000000000000000003000 00000000000000010000001A00000800000D00809800320880000200880220D208000200002000 0008880100008808203280151080600024C00108880788C8E08E80000000001000000000000000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(o-tolyl)docosanoic 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 "2-(2-methylphenyl)docosanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-methylphenyl)docosanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-methylphenyl)docosanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-methylphenyl)docosanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(o-tolyl)behenic 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/C29H50O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17 -18-19-20-25-28(29(30)31)27-24-22-21-23-26(27)2/h21-24,28H,3-20,25H2,1-2H3,(H, 30,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DZKLYFZNODEYHF-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 124, 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 "430.381080833" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C29H50O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "430.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCCCCCCCCC(C1=CC=CC=C1C)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCCCCCCCCC(C1=CC=CC=C1C)C(=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 "430.381080833" } }, count { heavy-atom 31, 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 } } }