PC-Compounds ::= { { id { id cid 70627592 }, 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 }, element { 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, 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, 2, 2, 3, 4, 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, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 21, 30, 66, 30, 5, 6, 31, 32, 7, 33, 34, 8, 35, 36, 9, 37, 38, 10, 39, 40, 11, 41, 42, 12, 43, 44, 14, 45, 46, 13, 47, 48, 15, 49, 50, 16, 51, 52, 18, 53, 54, 17, 19, 20, 21, 55, 56, 57, 22, 58, 23, 59, 24, 23, 60, 61, 25, 26, 27, 62, 28, 63, 29, 64, 29, 65, 30 }, order { double, 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, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { 2, 10, 0 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 106603, 10, -4 }, { 63301, 10, -4 }, { 115263, 10, -4 }, { 54641, 10, -4 }, { 123923, 10, -4 }, { 132583, 10, -4 }, { 45981, 10, -4 }, { 141244, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 149904, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 101928, 10, -4 }, { 93957, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 102617, 10, -4 }, { 110588, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 119248, 10, -4 }, { 111278, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 119938, 10, -4 }, { 127908, 10, -4 }, { 136569, 10, -4 }, { 128598, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 137258, 10, -4 }, { 145229, 10, -4 }, { 153004, 10, -4 }, { 155273, 10, -4 }, { 146804, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2, 10, 0 } }, y { { 206, 10, -2 }, { -294, 10, -2 }, { -294, 10, -2 }, { 6, 10, -2 }, { 56, 10, -2 }, { 56, 10, -2 }, { 6, 10, -2 }, { 6, 10, -2 }, { 56, 10, -2 }, { 56, 10, -2 }, { 6, 10, -2 }, { 6, 10, -2 }, { 56, 10, -2 }, { 56, 10, -2 }, { 6, 10, -2 }, { 156, 10, -2 }, { 206, 10, -2 }, { 56, 10, -2 }, { 206, 10, -2 }, { 306, 10, -2 }, { 156, 10, -2 }, { 306, 10, -2 }, { 356, 10, -2 }, { 56, 10, -2 }, { 6, 10, -2 }, { 6, 10, -2 }, { -94, 10, -2 }, { -94, 10, -2 }, { -144, 10, -2 }, { -244, 10, -2 }, { -4149, 10, -4 }, { -4149, 10, -4 }, { 1035, 10, -3 }, { 1035, 10, -3 }, { 1035, 10, -3 }, { 1035, 10, -3 }, { -4149, 10, -4 }, { -4149, 10, -4 }, { -4149, 10, -4 }, { -4149, 10, -4 }, { 1035, 10, -3 }, { 1035, 10, -3 }, { 1035, 10, -3 }, { 1035, 10, -3 }, { -4149, 10, -4 }, { -4149, 10, -4 }, { -4149, 10, -4 }, { -4149, 10, -4 }, { 1035, 10, -3 }, { 1035, 10, -3 }, { 6677, 10, -4 }, { -226, 10, -4 }, { -4149, 10, -4 }, { -4149, 10, -4 }, { 231, 10, -4 }, { 87, 10, -2 }, { 10969, 10, -4 }, { 175, 10, -2 }, { 337, 10, -2 }, { 337, 10, -2 }, { 418, 10, -2 }, { 37, 10, -2 }, { 37, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -356, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 16, 17, 19, 20, 22, 24, 24, 25, 26, 27, 28 }, aid2 { 17, 19, 20, 22, 23, 23, 25, 26, 27, 28, 29, 29 } } } } } }, 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 { 479, 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 3 }, { 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 '00000371F07830000000000000000000000000000000000000003060 00000000000000014000001A00000800000C048098003208800002008802A0D208000200002400 000888010008C808263280151080710024C00108998788C8F08EC0000000001000008000000000 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 "4-(2-tridecylbenzoyl)benzoic 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 "4-[oxo-(2-tridecylphenyl)methyl]benzoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(2-tridecylbenzoyl)benzoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(2-tridecylbenzoyl)benzoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(2-tridecylphenyl)carbonylbenzoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(2-tridecylbenzoyl)benzoic 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/C27H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-22-16-13- 14-17-25(22)26(28)23-18-20-24(21-19-23)27(29)30/h13-14,16-21H,2-12,15H2,1H3,(H ,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "UHPDRQGGAMGTMD-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 { 95, 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 "408.26644501" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C27H36O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "408.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCC1=CC=CC=C1C(=O)C2=CC=C(C=C2)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 "CCCCCCCCCCCCCC1=CC=CC=C1C(=O)C2=CC=C(C=C2)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 { 544, 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 "408.26644501" } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }