PC-Compounds ::= { { id { id cid 70603218 }, 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 }, element { 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 12, 36, 12, 20, 44, 20, 6, 7, 21, 22, 8, 23, 24, 9, 25, 26, 10, 27, 28, 11, 29, 30, 12, 31, 32, 33, 34, 35, 14, 15, 16, 20, 37, 38, 17, 39, 18, 40, 19, 41, 19, 42, 43 }, order { single, single, 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, single, single, single, single, single, single, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { 5369, 10, -4 }, { 1403, 10, -3 }, { 47025, 10, -4 }, { 55685, 10, -4 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 3135, 10, -3 }, { 65991, 10, -4 }, { 2269, 10, -3 }, { 74651, 10, -4 }, { 1403, 10, -3 }, { 38365, 10, -4 }, { 38365, 10, -4 }, { 29705, 10, -4 }, { 47025, 10, -4 }, { 29705, 10, -4 }, { 47025, 10, -4 }, { 38365, 10, -4 }, { 47025, 10, -4 }, { 44685, 10, -4 }, { 52656, 10, -4 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 61316, 10, -4 }, { 53346, 10, -4 }, { 27365, 10, -4 }, { 35335, 10, -4 }, { 62006, 10, -4 }, { 69976, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 77751, 10, -4 }, { 80021, 10, -4 }, { 71551, 10, -4 }, { 0, 10, 0 }, { 36244, 10, -4 }, { 32259, 10, -4 }, { 24335, 10, -4 }, { 52394, 10, -4 }, { 24335, 10, -4 }, { 52394, 10, -4 }, { 38365, 10, -4 }, { 52394, 10, -4 } }, y { { 15, 10, -1 }, { 0, 10, 0 }, { 91569, 10, -4 }, { 76569, 10, -4 }, { 1, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { 66569, 10, -4 }, { 76569, 10, -4 }, { 61569, 10, -4 }, { 61569, 10, -4 }, { 51569, 10, -4 }, { 51569, 10, -4 }, { 46569, 10, -4 }, { 81569, 10, -4 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 9631, 10, -4 }, { 181, 10, -2 }, { 20369, 10, -4 }, { 119, 10, -2 }, { 82395, 10, -4 }, { 75493, 10, -4 }, { 64669, 10, -4 }, { 64669, 10, -4 }, { 48469, 10, -4 }, { 48469, 10, -4 }, { 40369, 10, -4 }, { 94669, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 15, 16, 17, 18 }, aid2 { 15, 16, 17, 18, 19, 19 } } } } } }, 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 { 204, 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 4 }, { 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 2 }, { 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 8 }, { 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 '00000371E07838000000000000000000000000000000000000003000 00000000000000010000001A00000800000C00809800320880000200880220D208000200002000 0008880100008808203280151080600024C00108880788C8A08E00000000000000000000000000 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 "octanoic acid;2-phenylacetic 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 "octanoic acid;2-phenylacetic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "octanoic acid;2-phenylacetic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "octanoic acid;2-phenylacetic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "octanoic acid;2-phenylethanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "caprylic acid;2-phenylacetic 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/C8H8O2.C8H16O2/c9-8(10)6-7-4-2-1-3-5-7;1-2-3-4-5- 6-7-8(9)10/h1-5H,6H2,(H,9,10);2-7H2,1H3,(H,9,10)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KFRPXSYXYLZSPQ-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "280.16745924" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H24O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "280.36" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCC(=O)O.C1=CC=C(C=C1)CC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCC(=O)O.C1=CC=C(C=C1)CC(=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 { 746, 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 "280.16745924" } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }