PC-Compounds ::= { { id { id cid 102861 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 9, 13, 16, 13, 5, 6, 10, 17, 7, 9, 18, 8, 19, 20, 11, 21, 22, 9, 23, 24, 13, 25, 26, 12, 27, 28, 14, 29, 30, 15, 31, 32, 33, 34, 35, 36, 37, 38 }, order { 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 } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 10, below 17, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 7, bottom 9, below 18, 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 }, conformers { { x { { 79575, 10, -4 }, { 27431, 10, -4 }, { 39021, 10, -4 }, { 53884, 10, -4 }, { 61974, 10, -4 }, { 56974, 10, -4 }, { 61974, 10, -4 }, { 66974, 10, -4 }, { 70064, 10, -4 }, { 44374, 10, -4 }, { 70634, 10, -4 }, { 70634, 10, -4 }, { 36942, 10, -4 }, { 79295, 10, -4 }, { 79295, 10, -4 }, { 2, 10, 0 }, { 495, 10, -2 }, { 67498, 10, -4 }, { 5091, 10, -3 }, { 57622, 10, -4 }, { 59854, 10, -4 }, { 55868, 10, -4 }, { 66326, 10, -4 }, { 73039, 10, -4 }, { 47284, 10, -4 }, { 39488, 10, -4 }, { 72755, 10, -4 }, { 7674, 10, -3 }, { 68514, 10, -4 }, { 64529, 10, -4 }, { 81415, 10, -4 }, { 85401, 10, -4 }, { 85495, 10, -4 }, { 79295, 10, -4 }, { 73095, 10, -4 }, { 15851, 10, -4 }, { 15392, 10, -4 }, { 24149, 10, -4 } }, y { { -13157, 10, -4 }, { -16759, 10, -4 }, { -2963, 10, -3 }, { -16248, 10, -4 }, { -1037, 10, -3 }, { -25758, 10, -4 }, { -37, 10, -3 }, { -25758, 10, -4 }, { -16248, 10, -4 }, { -13157, 10, -4 }, { 463, 10, -3 }, { 1463, 10, -3 }, { -19849, 10, -4 }, { 1963, 10, -3 }, { 2963, 10, -3 }, { -2345, 10, -3 }, { -20632, 10, -4 }, { -7555, 10, -4 }, { -27047, 10, -4 }, { -31924, 10, -4 }, { 5456, 10, -4 }, { -1446, 10, -4 }, { -31924, 10, -4 }, { -27047, 10, -4 }, { -7683, 10, -4 }, { -934, 10, -3 }, { -1196, 10, -4 }, { 5707, 10, -4 }, { 20456, 10, -4 }, { 13554, 10, -4 }, { 13804, 10, -4 }, { 20707, 10, -4 }, { 2963, 10, -3 }, { 3583, 10, -3 }, { 2963, 10, -3 }, { -18842, 10, -4 }, { -27598, 10, -4 }, { -28057, 10, -4 } }, style { annotation { wavy, wavy }, aid1 { 4, 5 }, aid2 { 10, 7 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 248, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07030000000000000000000000000000001800000000000 00000000000000000000001A00000000000D048080020208000004000800809008000000000000 0000000100000000001200000000000004000000000188CEE0AE80000000000000000000000000 000000000008000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "methyl 2-(3-oxo-2-pentyl-cyclopentyl)acetate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(3-oxo-2-pentylcyclopentyl)acetic acid methyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "methyl 2-(3-oxo-2-pentylcyclopentyl)acetate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "methyl 2-(3-oxo-2-pentylcyclopentyl)acetate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "methyl 2-(3-oxidanylidene-2-pentyl-cyclopentyl)ethanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-(2-amyl-3-keto-cyclopentyl)acetic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16 -2/h10-11H,3-9H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KVWWIYGFBYDJQC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 27, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "226.15689456" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C13H22O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "226.31" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCC1C(CCC1=O)CC(=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCC1C(CCC1=O)CC(=O)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 434, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "226.15689456" } }, count { heavy-atom 16, 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 } } }