PC-Compounds ::= { { id { id cid 70491392 }, 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, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 10, 42, 10, 19, 59, 19, 6, 7, 8, 27, 7, 9, 28, 10, 29, 11, 30, 31, 12, 32, 33, 13, 34, 35, 14, 36, 37, 15, 38, 39, 16, 40, 41, 17, 43, 44, 19, 45, 46, 18, 47, 48, 20, 49, 50, 21, 51, 52, 22, 53, 54, 23, 55, 56, 24, 57, 58, 25, 60, 61, 26, 62, 63, 64, 65, 66 }, order { single, single, 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, 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 5, above 6, top 7, bottom 8, below 27, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 7, bottom 9, below 28, parity any, type tetrahedral }, tetrahedral { center 7, above 5, top 6, bottom 10, below 29, 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 }, conformers { { x { { 13866, 10, -3 }, { 13866, 10, -3 }, { 7, 10, 0 }, { 85, 10, -1 }, { 115, 10, -1 }, { 115, 10, -1 }, { 12366, 10, -3 }, { 11, 10, 0 }, { 11, 10, 0 }, { 13366, 10, -3 }, { 1, 10, 1 }, { 1, 10, 1 }, { 95, 10, -1 }, { 95, 10, -1 }, { 85, 10, -1 }, { 85, 10, -1 }, { 8, 10, 0 }, { 7, 10, 0 }, { 8, 10, 0 }, { 65, 10, -1 }, { 55, 10, -1 }, { 5, 10, 0 }, { 4, 10, 0 }, { 35, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { 119384, 10, -4 }, { 119384, 10, -4 }, { 125265, 10, -4 }, { 115826, 10, -4 }, { 108923, 10, -4 }, { 108923, 10, -4 }, { 115826, 10, -4 }, { 94174, 10, -4 }, { 101077, 10, -4 }, { 101077, 10, -4 }, { 94174, 10, -4 }, { 100826, 10, -4 }, { 93923, 10, -4 }, { 93923, 10, -4 }, { 100826, 10, -4 }, { 14486, 10, -3 }, { 79174, 10, -4 }, { 86077, 10, -4 }, { 86077, 10, -4 }, { 79174, 10, -4 }, { 85826, 10, -4 }, { 78923, 10, -4 }, { 64174, 10, -4 }, { 71077, 10, -4 }, { 70826, 10, -4 }, { 63923, 10, -4 }, { 49174, 10, -4 }, { 56077, 10, -4 }, { 55826, 10, -4 }, { 48923, 10, -4 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { 669, 10, -2 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { 25369, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 } }, y { { -21651, 10, -4 }, { -433, 10, -3 }, { -43971, 10, -4 }, { -52631, 10, -4 }, { -799, 10, -3 }, { -1799, 10, -3 }, { -1299, 10, -3 }, { 67, 10, -3 }, { -26651, 10, -4 }, { -1299, 10, -3 }, { 67, 10, -3 }, { -26651, 10, -4 }, { 933, 10, -3 }, { -35311, 10, -4 }, { 933, 10, -3 }, { -35311, 10, -4 }, { 1799, 10, -3 }, { 1799, 10, -3 }, { -43971, 10, -4 }, { 26651, 10, -4 }, { 26651, 10, -4 }, { 35311, 10, -4 }, { 35311, 10, -4 }, { 43971, 10, -4 }, { 43971, 10, -4 }, { 52631, 10, -4 }, { -3606, 10, -4 }, { -22374, 10, -4 }, { -7002, 10, -4 }, { 279, 10, -3 }, { 6776, 10, -4 }, { -32756, 10, -4 }, { -28771, 10, -4 }, { -1451, 10, -4 }, { -5436, 10, -4 }, { -20545, 10, -4 }, { -2453, 10, -3 }, { 11451, 10, -4 }, { 15436, 10, -4 }, { -41417, 10, -4 }, { -37431, 10, -4 }, { -21651, 10, -4 }, { 721, 10, -3 }, { 3224, 10, -4 }, { -29205, 10, -4 }, { -3319, 10, -3 }, { 20111, 10, -4 }, { 24096, 10, -4 }, { 1587, 10, -3 }, { 11885, 10, -4 }, { 28771, 10, -4 }, { 32756, 10, -4 }, { 2453, 10, -3 }, { 20545, 10, -4 }, { 37431, 10, -4 }, { 41417, 10, -4 }, { 3319, 10, -3 }, { 29205, 10, -4 }, { -4934, 10, -3 }, { 46092, 10, -4 }, { 50077, 10, -4 }, { 41851, 10, -4 }, { 37865, 10, -4 }, { 55731, 10, -4 }, { 58001, 10, -4 }, { 49531, 10, -4 } }, style { annotation { wavy, wavy, wavy }, aid1 { 5, 6, 7 }, aid2 { 8, 9, 10 } } } } } }, 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 { 394, 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 4 }, { 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 2 }, { 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 18 }, { 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 '00000371F07838000000000000000000000018000000000000000000 00000000000000000000001A00000800000D008080000208000002000800009008000000000000 0000000100000000001200000000400004000000000188C8E08E00000000000000000000000000 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 "2-(4-carboxybutyl)-3-tridecyl-cyclopropanecarboxylic 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-(4-carboxybutyl)-3-tridecyl-1-cyclopropanecarboxylic 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-(4-carboxybutyl)-3-tridecylcyclopropane-1-carboxylic 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-(4-carboxybutyl)-3-tridecylcyclopropane-1-carboxylic 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-(5-oxidanyl-5-oxidanylidene-pentyl)-3-tridecyl-cycloprop ane-1-carboxylic 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-(4-carboxybutyl)-3-tridecyl-cyclopropanecarboxylic 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/C22H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-19(21( 18)22(25)26)16-13-14-17-20(23)24/h18-19,21H,2-17H2,1H3,(H,23,24)(H,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "UQSCNNKEJYWFDO-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 { 8, 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 "368.29265975" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H40O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "368.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCC1C(C1C(=O)O)CCCCC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCC1C(C1C(=O)O)CCCCC(=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 { 746, 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 "368.29265975" } }, count { heavy-atom 26, 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 } } }