PC-Compounds ::= { { id { id cid 70492184 }, 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 }, 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, 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, 19, 19, 19, 20, 20, 20, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 10, 41, 10, 21, 60, 21, 6, 7, 8, 26, 7, 9, 27, 10, 28, 11, 29, 30, 12, 31, 32, 13, 33, 34, 14, 35, 36, 15, 37, 38, 16, 39, 40, 17, 42, 43, 18, 44, 45, 19, 46, 47, 21, 48, 49, 20, 50, 51, 22, 52, 53, 23, 54, 55, 24, 56, 57, 25, 58, 59, 61, 62, 63 }, 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 } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, below 26, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 7, bottom 9, below 27, parity any, type tetrahedral }, tetrahedral { center 7, above 5, top 6, bottom 10, below 28, 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 }, conformers { { x { { 12366, 10, -3 }, { 12366, 10, -3 }, { 5, 10, 0 }, { 5, 10, 0 }, { 1, 10, 1 }, { 1, 10, 1 }, { 10866, 10, -3 }, { 95, 10, -1 }, { 95, 10, -1 }, { 11866, 10, -3 }, { 85, 10, -1 }, { 85, 10, -1 }, { 8, 10, 0 }, { 8, 10, 0 }, { 7, 10, 0 }, { 7, 10, 0 }, { 65, 10, -1 }, { 65, 10, -1 }, { 55, 10, -1 }, { 5, 10, 0 }, { 55, 10, -1 }, { 4, 10, 0 }, { 35, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { 104384, 10, -4 }, { 104384, 10, -4 }, { 110265, 10, -4 }, { 100826, 10, -4 }, { 93923, 10, -4 }, { 93923, 10, -4 }, { 100826, 10, -4 }, { 79174, 10, -4 }, { 86077, 10, -4 }, { 86077, 10, -4 }, { 79174, 10, -4 }, { 85826, 10, -4 }, { 78923, 10, -4 }, { 78923, 10, -4 }, { 85826, 10, -4 }, { 12986, 10, -3 }, { 64174, 10, -4 }, { 71077, 10, -4 }, { 71077, 10, -4 }, { 64174, 10, -4 }, { 70826, 10, -4 }, { 63923, 10, -4 }, { 63923, 10, -4 }, { 70826, 10, -4 }, { 49174, 10, -4 }, { 56077, 10, -4 }, { 55826, 10, -4 }, { 48923, 10, -4 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { 438, 10, -2 }, { 25369, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 } }, y { { -1732, 10, -3 }, { 0, 10, 0 }, { -48301, 10, -4 }, { -30981, 10, -4 }, { -366, 10, -3 }, { -1366, 10, -3 }, { -866, 10, -3 }, { 5, 10, -1 }, { -2232, 10, -3 }, { -866, 10, -3 }, { 5, 10, -1 }, { -2232, 10, -3 }, { 1366, 10, -3 }, { -30981, 10, -4 }, { 1366, 10, -3 }, { -30981, 10, -4 }, { 2232, 10, -3 }, { -39641, 10, -4 }, { 2232, 10, -3 }, { 30981, 10, -4 }, { -39641, 10, -4 }, { 30981, 10, -4 }, { 39641, 10, -4 }, { 39641, 10, -4 }, { 48301, 10, -4 }, { 724, 10, -4 }, { -18044, 10, -4 }, { -2672, 10, -4 }, { 7121, 10, -4 }, { 11106, 10, -4 }, { -28426, 10, -4 }, { -24441, 10, -4 }, { 2879, 10, -4 }, { -1106, 10, -4 }, { -16215, 10, -4 }, { -202, 10, -2 }, { 15781, 10, -4 }, { 19766, 10, -4 }, { -37087, 10, -4 }, { -33101, 10, -4 }, { -1732, 10, -3 }, { 1154, 10, -3 }, { 7554, 10, -4 }, { -24875, 10, -4 }, { -2886, 10, -3 }, { 24441, 10, -4 }, { 28426, 10, -4 }, { -45747, 10, -4 }, { -41762, 10, -4 }, { 202, 10, -2 }, { 16215, 10, -4 }, { 33101, 10, -4 }, { 37087, 10, -4 }, { 2886, 10, -3 }, { 24875, 10, -4 }, { 41762, 10, -4 }, { 45747, 10, -4 }, { 3752, 10, -3 }, { 33535, 10, -4 }, { -48301, 10, -4 }, { 51401, 10, -4 }, { 53671, 10, -4 }, { 45201, 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 { 38, 10, 1 } }, { 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 17 }, { 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-(5-carboxypentyl)-3-undecyl-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-(5-carboxypentyl)-3-undecyl-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-(5-carboxypentyl)-3-undecylcyclopropane-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-(5-carboxypentyl)-3-undecylcyclopropane-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-(6-oxidanyl-6-oxidanylidene-hexyl)-3-undecyl-cyclopropan e-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-(5-carboxypentyl)-3-undecyl-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/C21H38O4/c1-2-3-4-5-6-7-8-9-11-14-17-18(20(17)21( 24)25)15-12-10-13-16-19(22)23/h17-18,20H,2-16H2,1H3,(H,22,23)(H,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DIKQIXJMOIJHFQ-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 { 75, 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 "354.27700969" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H38O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "354.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCC1C(C1C(=O)O)CCCCCC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCC1C(C1C(=O)O)CCCCCC(=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 "354.27700969" } }, count { heavy-atom 25, 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 } } }