PC-Compounds ::= { { id { id cid 65402718 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13 }, aid2 { 9, 30, 9, 4, 6, 8, 9, 5, 14, 15, 7, 10, 16, 7, 17, 18, 19, 20, 11, 21, 22, 23, 24, 25, 12, 26, 27, 13, 28, 29, 31, 32, 33 }, 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 } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 8, below 9, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 7, bottom 10, below 16, 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 }, conformers { { x { { 67469, 10, -4 }, { 53457, 10, -4 }, { 51646, 10, -4 }, { 43556, 10, -4 }, { 46646, 10, -4 }, { 59736, 10, -4 }, { 56646, 10, -4 }, { 45768, 10, -4 }, { 57524, 10, -4 }, { 40768, 10, -4 }, { 35823, 10, -4 }, { 29945, 10, -4 }, { 2, 10, 0 }, { 40456, 10, -4 }, { 37892, 10, -4 }, { 40522, 10, -4 }, { 654, 10, -2 }, { 62836, 10, -4 }, { 55998, 10, -4 }, { 62711, 10, -4 }, { 51341, 10, -4 }, { 44059, 10, -4 }, { 35752, 10, -4 }, { 37124, 10, -4 }, { 45784, 10, -4 }, { 3025, 10, -3 }, { 37532, 10, -4 }, { 35518, 10, -4 }, { 28236, 10, -4 }, { 71114, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 } }, y { { 10171, 10, -4 }, { 20352, 10, -4 }, { 3126, 10, -4 }, { -2751, 10, -4 }, { -12262, 10, -4 }, { -2751, 10, -4 }, { -12262, 10, -4 }, { 11217, 10, -4 }, { 11217, 10, -4 }, { -20352, 10, -4 }, { 10171, 10, -4 }, { 18262, 10, -4 }, { 17216, 10, -4 }, { 2618, 10, -4 }, { -5273, 10, -4 }, { -11292, 10, -4 }, { -5273, 10, -4 }, { 2618, 10, -4 }, { -18428, 10, -4 }, { -13551, 10, -4 }, { 13935, 10, -4 }, { 17176, 10, -4 }, { -16708, 10, -4 }, { -25368, 10, -4 }, { -23996, 10, -4 }, { 7453, 10, -4 }, { 4212, 10, -4 }, { 20979, 10, -4 }, { 24221, 10, -4 }, { 15187, 10, -4 }, { 23382, 10, -4 }, { 16568, 10, -4 }, { 1105, 10, -3 } }, style { annotation { wavy, wavy }, aid1 { 3, 5 }, aid2 { 8, 10 } } } } } }, 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 { 189, 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 4 }, { 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 '00000371E07030000000000000000000000000000001800000000000 00000000000000000000001A00000800000F008080000208000002000800009008000000000000 0000000100000000001200000000400004000000000188C8D00F00000000000000000000000000 000001000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-butyl-3-methyl-cyclopentanecarboxylic 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 "1-butyl-3-methyl-1-cyclopentanecarboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-butyl-3-methylcyclopentane-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 "1-butyl-3-methylcyclopentane-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 "1-butyl-3-methyl-cyclopentane-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 "1-butyl-3-methyl-cyclopentanecarboxylic 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/C11H20O2/c1-3-4-6-11(10(12)13)7-5-9(2)8-11/h9H,3- 8H2,1-2H3,(H,12,13)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KOZBAXCNEHPIIP-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 { 34, 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 "184.146329876" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C11H20O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "184.27" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCC1(CCC(C1)C)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 "CCCCC1(CCC(C1)C)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 "184.146329876" } }, count { heavy-atom 13, 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 } } }