PC-Compounds ::= { { id { id cid 22600192 }, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, element { zn, o, o, o, o, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value 2 }, { aid 2, value -1 }, { aid 3, value -1 } } }, bonds { aid1 { 2, 3, 4, 5, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 16, 17, 16, 17, 8, 10, 11, 16, 9, 12, 13, 17, 14, 26, 27, 15, 28, 29, 20, 30, 31, 21, 32, 33, 22, 34, 35, 23, 36, 37, 18, 38, 39, 19, 40, 41, 24, 42, 43, 25, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, order { single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 115263, 10, -4 }, { 49641, 10, -4 }, { 59641, 10, -4 }, { 111603, 10, -4 }, { 101603, 10, -4 }, { 3732, 10, -3 }, { 123923, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 132583, 10, -4 }, { 39641, 10, -4 }, { 54641, 10, -4 }, { 121603, 10, -4 }, { 106603, 10, -4 }, { 2, 10, 0 }, { 141244, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 111278, 10, -4 }, { 119248, 10, -4 }, { 55467, 10, -4 }, { 48564, 10, -4 }, { 6439, 10, -3 }, { 6439, 10, -3 }, { 112679, 10, -4 }, { 105776, 10, -4 }, { 96853, 10, -4 }, { 96853, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 127908, 10, -4 }, { 119938, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 128598, 10, -4 }, { 136569, 10, -4 }, { 39641, 10, -4 }, { 33441, 10, -4 }, { 39641, 10, -4 }, { 49272, 10, -4 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 121603, 10, -4 }, { 127803, 10, -4 }, { 121603, 10, -4 }, { 101233, 10, -4 }, { 109703, 10, -4 }, { 111972, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 144344, 10, -4 }, { 146613, 10, -4 }, { 138144, 10, -4 } }, y { { 616, 10, -3 }, { 116, 10, -3 }, { 116, 10, -3 }, { 1616, 10, -3 }, { 1616, 10, -3 }, { 116, 10, -3 }, { 116, 10, -3 }, { -384, 10, -3 }, { -384, 10, -3 }, { 9821, 10, -4 }, { -75, 10, -2 }, { 9821, 10, -4 }, { -75, 10, -2 }, { 116, 10, -3 }, { 116, 10, -3 }, { 616, 10, -3 }, { 616, 10, -3 }, { -384, 10, -3 }, { -384, 10, -3 }, { 9821, 10, -4 }, { -1616, 10, -3 }, { 9821, 10, -4 }, { -1616, 10, -3 }, { 116, 10, -3 }, { 116, 10, -3 }, { -8589, 10, -4 }, { -8589, 10, -4 }, { -8589, 10, -4 }, { -8589, 10, -4 }, { 11941, 10, -4 }, { 15926, 10, -4 }, { -11485, 10, -4 }, { -3515, 10, -4 }, { 15926, 10, -4 }, { 11941, 10, -4 }, { -3515, 10, -4 }, { -11485, 10, -4 }, { 591, 10, -3 }, { 591, 10, -3 }, { 591, 10, -3 }, { 591, 10, -3 }, { -8589, 10, -4 }, { -8589, 10, -4 }, { -8589, 10, -4 }, { -8589, 10, -4 }, { 1602, 10, -3 }, { 9821, 10, -4 }, { 3621, 10, -4 }, { -1306, 10, -3 }, { -2153, 10, -3 }, { -1926, 10, -3 }, { 3621, 10, -4 }, { 9821, 10, -4 }, { 1602, 10, -3 }, { -1926, 10, -3 }, { -2153, 10, -3 }, { -1306, 10, -3 }, { 653, 10, -3 }, { 426, 10, -3 }, { -4209, 10, -4 }, { -4209, 10, -4 }, { 426, 10, -3 }, { 653, 10, -3 } } } } } }, 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 { 131, 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 0 }, { 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 10 }, { 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 '00000371F07838000000000200000000000000000000000000000000 00000000000000000000001A00000000000E008080000208000000000800009008000000000000 0000000100000000001200000000000004000000000188C8000F00000000000000000000000000 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 "zinc;2,2-diethylhexanoate" }, { 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 "zinc;2,2-diethylhexanoate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "zinc;2,2-diethylhexanoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "zinc;2,2-diethylhexanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "zinc;2,2-diethylhexanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "zinc;2,2-diethylhexanoate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/2C10H20O2.Zn/c2*1-4-7-8-10(5-2,6-3)9(11)12;/h2*4- 8H2,1-3H3,(H,11,12);/q;;+2/p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "UNHRUFTYPWKHEI-UHFFFAOYSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "406.206151" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H38O4Zn" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "407.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCC(CC)(CC)C(=O)[O-].CCCCC(CC)(CC)C(=O)[O-].[Zn+2]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCC(CC)(CC)C(=O)[O-].CCCCC(CC)(CC)C(=O)[O-].[Zn+2]" }, { 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 { 803, 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 "406.206151" } }, count { heavy-atom 25, 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 3, tautomers -1 } } }