PC-Compounds ::= { { id { id cid 148386 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 11, 15, 14, 38, 14, 15, 22, 42, 22, 8, 9, 11, 23, 10, 24, 25, 13, 26, 27, 12, 28, 29, 30, 31, 14, 32, 33, 34, 35, 36, 16, 17, 18, 19, 22, 20, 37, 21, 39, 21, 40, 41 }, order { single, single, single, single, double, 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, double, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 11, 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 }, conformers { { x { { 6001, 10, -3 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 63301, 10, -4 }, { 6655, 10, -3 }, { 62565, 10, -4 }, { 73346, 10, -4 }, { 81316, 10, -4 }, { 79451, 10, -4 }, { 83437, 10, -4 }, { 5789, 10, -3 }, { 53905, 10, -4 }, { 7521, 10, -3 }, { 71225, 10, -4 }, { 89091, 10, -4 }, { 9136, 10, -3 }, { 82891, 10, -4 }, { 6538, 10, -3 }, { 9136, 10, -3 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 5135, 10, -3 }, { 2, 10, 0 } }, y { { -1155, 10, -3 }, { 4345, 10, -3 }, { 2845, 10, -3 }, { -1155, 10, -3 }, { -3155, 10, -3 }, { -1655, 10, -3 }, { 345, 10, -3 }, { 1345, 10, -3 }, { -155, 10, -3 }, { 1845, 10, -3 }, { -155, 10, -3 }, { 2845, 10, -3 }, { 345, 10, -3 }, { 3345, 10, -3 }, { -1655, 10, -3 }, { -2655, 10, -3 }, { -3155, 10, -3 }, { -3155, 10, -3 }, { -4155, 10, -3 }, { -4155, 10, -3 }, { -4655, 10, -3 }, { -2655, 10, -3 }, { 655, 10, -3 }, { 19276, 10, -4 }, { 12373, 10, -4 }, { -6299, 10, -4 }, { -6299, 10, -4 }, { 12624, 10, -4 }, { 19527, 10, -4 }, { 4276, 10, -4 }, { -2627, 10, -4 }, { 34276, 10, -4 }, { 27373, 10, -4 }, { -1919, 10, -4 }, { 655, 10, -3 }, { 8819, 10, -4 }, { -2845, 10, -3 }, { 4655, 10, -3 }, { -4465, 10, -3 }, { -4465, 10, -3 }, { -5275, 10, -3 }, { -2845, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 16, 16, 17, 18, 19, 20 }, aid2 { 9, 17, 18, 19, 20, 21, 21 } } } } } }, 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 { 392, 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 6 }, { 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 2 }, { 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 10 }, { 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 '00000371E07838000000000000000000000000000000000000003000 00000000000000010000001A00000800000D00A09802320880000600880220D208000200002400 000888010008C808263280351882710024C00108B987CBC8B08E80000000001000000000000000 200000000000000000'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 "2-(5-carboxy-2-ethyl-pentoxy)carbonylbenzoic acid" }, { 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-[(5-carboxy-2-ethylpentoxy)-oxomethyl]benzoic acid" }, { 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 "2-(5-carboxy-2-ethylpentoxy)carbonylbenzoic acid" }, { 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 "2-(5-carboxy-2-ethylpentoxy)carbonylbenzoic acid" }, { 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 "2-(2-ethyl-6-oxidanyl-6-oxidanylidene-hexoxy)carbonylbenzo ic acid" }, { 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-(5-carboxy-2-ethyl-pentoxy)carbonylbenzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H20O6/c1-2-11(6-5-9-14(17)18)10-22-16(21)13-8- 4-3-7-12(13)15(19)20/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,17,18)(H,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XFGRNAPKLGXDGF-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 "308.12598835" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H20O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "308.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(CCCC(=O)O)COC(=O)C1=CC=CC=C1C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(CCCC(=O)O)COC(=O)C1=CC=CC=C1C(=O)O" }, { 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 { 101, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "308.12598835" } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }