PC-Compounds ::= { { id { id cid 70532243 }, 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 }, element { o, o, 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, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 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, 21 }, aid2 { 9, 42, 9, 4, 5, 7, 22, 6, 9, 23, 6, 24, 25, 26, 27, 8, 28, 29, 10, 30, 31, 11, 32, 33, 12, 34, 35, 13, 36, 37, 14, 38, 39, 15, 40, 41, 16, 43, 44, 17, 45, 46, 18, 47, 48, 19, 49, 50, 20, 51, 52, 21, 53, 54, 55, 56, 57 }, 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 } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 7, below 22, parity any, type tetrahedral }, tetrahedral { center 4, above 3, top 6, bottom 9, below 23, 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 }, conformers { { x { { 34483, 10, -4 }, { 4673, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 2, 10, 0 }, { 2, 10, 0 }, { 37071, 10, -4 }, { 34483, 10, -4 }, { 37071, 10, -4 }, { 41554, 10, -4 }, { 38966, 10, -4 }, { 46037, 10, -4 }, { 43449, 10, -4 }, { 5052, 10, -3 }, { 47932, 10, -4 }, { 55003, 10, -4 }, { 52414, 10, -4 }, { 59486, 10, -4 }, { 56897, 10, -4 }, { 63968, 10, -4 }, { 6138, 10, -3 }, { 35728, 10, -4 }, { 27627, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 2, 10, 0 }, { 138, 10, -2 }, { 4269, 10, -3 }, { 40627, 10, -4 }, { 28864, 10, -4 }, { 30927, 10, -4 }, { 47173, 10, -4 }, { 4511, 10, -3 }, { 33347, 10, -4 }, { 3541, 10, -3 }, { 51656, 10, -4 }, { 49593, 10, -4 }, { 3783, 10, -3 }, { 39892, 10, -4 }, { 56139, 10, -4 }, { 54076, 10, -4 }, { 38867, 10, -4 }, { 42312, 10, -4 }, { 44375, 10, -4 }, { 60622, 10, -4 }, { 58559, 10, -4 }, { 46795, 10, -4 }, { 48858, 10, -4 }, { 65105, 10, -4 }, { 63042, 10, -4 }, { 51278, 10, -4 }, { 53341, 10, -4 }, { 69587, 10, -4 }, { 67524, 10, -4 }, { 55391, 10, -4 }, { 59776, 10, -4 }, { 67369, 10, -4 } }, y { { 69729, 10, -4 }, { 57482, 10, -4 }, { 42999, 10, -4 }, { 52999, 10, -4 }, { 42999, 10, -4 }, { 52999, 10, -4 }, { 35928, 10, -4 }, { 26269, 10, -4 }, { 6007, 10, -3 }, { 19198, 10, -4 }, { 9538, 10, -4 }, { 2467, 10, -4 }, { -7192, 10, -4 }, { -14263, 10, -4 }, { -23922, 10, -4 }, { -30993, 10, -4 }, { -40653, 10, -4 }, { -47724, 10, -4 }, { -57383, 10, -4 }, { -64454, 10, -4 }, { -74113, 10, -4 }, { 45372, 10, -4 }, { 58727, 10, -4 }, { 42999, 10, -4 }, { 36799, 10, -4 }, { 59199, 10, -4 }, { 52999, 10, -4 }, { 33308, 10, -4 }, { 41007, 10, -4 }, { 28889, 10, -4 }, { 2119, 10, -3 }, { 16577, 10, -4 }, { 24276, 10, -4 }, { 12159, 10, -4 }, { 446, 10, -3 }, { -153, 10, -4 }, { 7546, 10, -4 }, { -4572, 10, -4 }, { -12271, 10, -4 }, { -16883, 10, -4 }, { -9184, 10, -4 }, { 74113, 10, -4 }, { -21302, 10, -4 }, { -29001, 10, -4 }, { -33614, 10, -4 }, { -25915, 10, -4 }, { -38032, 10, -4 }, { -45731, 10, -4 }, { -50344, 10, -4 }, { -42645, 10, -4 }, { -54763, 10, -4 }, { -62462, 10, -4 }, { -67074, 10, -4 }, { -59375, 10, -4 }, { -72509, 10, -4 }, { -80102, 10, -4 }, { -75718, 10, -4 } }, style { annotation { wavy, wavy }, aid1 { 3, 4 }, aid2 { 7, 9 } } } } } }, 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 { 262, 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 14 }, { 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 '00000371F07830000000000000000000000000006000000000000000 00000000000000000000001A00000800000D008080000208000002000800009008000000000000 0000000100000000001200000000400004000000000188C8E08E80000000000000000000000000 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-tetradecylcyclobutanecarboxylic 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-tetradecyl-1-cyclobutanecarboxylic 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-tetradecylcyclobutane-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-tetradecylcyclobutane-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-tetradecylcyclobutane-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-myristylcyclobutanecarboxylic 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/C19H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-15- 16-18(17)19(20)21/h17-18H,2-16H2,1H3,(H,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "NJBWMGVUBZLABH-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 { 83, 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 "296.271530387" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H36O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "296.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCCC1CCC1C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCCC1CCC1C(=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 "296.271530387" } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }