PC-Compounds ::= { { id { id cid 65400696 }, 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 }, element { o, o, 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 } }, 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 }, aid2 { 9, 30, 9, 4, 6, 8, 9, 5, 13, 14, 7, 10, 15, 7, 16, 17, 18, 19, 11, 20, 21, 22, 23, 24, 12, 25, 26, 27, 28, 29 }, 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 } }, 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 15, 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 }, conformers { { x { { 57524, 10, -4 }, { 43511, 10, -4 }, { 41701, 10, -4 }, { 33611, 10, -4 }, { 36701, 10, -4 }, { 49791, 10, -4 }, { 46701, 10, -4 }, { 35823, 10, -4 }, { 47579, 10, -4 }, { 30823, 10, -4 }, { 25878, 10, -4 }, { 2, 10, 0 }, { 30511, 10, -4 }, { 27947, 10, -4 }, { 30577, 10, -4 }, { 55455, 10, -4 }, { 52891, 10, -4 }, { 46053, 10, -4 }, { 52765, 10, -4 }, { 41396, 10, -4 }, { 34114, 10, -4 }, { 25807, 10, -4 }, { 27179, 10, -4 }, { 35839, 10, -4 }, { 20305, 10, -4 }, { 27587, 10, -4 }, { 25016, 10, -4 }, { 16356, 10, -4 }, { 14984, 10, -4 }, { 61168, 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 }, { 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 }, { 21906, 10, -4 }, { 23277, 10, -4 }, { 14617, 10, -4 }, { 15187, 10, -4 } }, 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 { 177, 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 3 }, { 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 "3-methyl-1-propyl-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 "3-methyl-1-propyl-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 "3-methyl-1-propylcyclopentane-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 "3-methyl-1-propylcyclopentane-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 "3-methyl-1-propyl-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 "3-methyl-1-propyl-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/C10H18O2/c1-3-5-10(9(11)12)6-4-8(2)7-10/h8H,3-7H2 ,1-2H3,(H,11,12)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YPEANZTVLROHRL-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 { 28, 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 "170.130679813" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C10H18O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "170.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC1(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 "CCCC1(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 "170.130679813" } }, count { heavy-atom 12, 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 } } }