PC-Compounds ::= { { id { id cid 60196425 }, 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, 64, 65, 66, 67, 68, 69, 70, 71 }, element { sn, o, o, o, o, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 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, 16, 16, 16, 17, 17, 17, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 2, 3, 26, 27, 18, 19, 18, 19, 8, 12, 16, 18, 9, 13, 17, 19, 10, 28, 29, 11, 30, 31, 14, 32, 33, 15, 34, 35, 20, 36, 37, 21, 38, 39, 22, 23, 40, 24, 25, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, order { single, single, single, single, 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, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 8, top 12, bottom 16, below 18, parity any, type tetrahedral }, tetrahedral { center 7, above 9, top 13, bottom 17, below 19, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 106603, 10, -4 }, { 54641, 10, -4 }, { 115263, 10, -4 }, { 45981, 10, -4 }, { 123923, 10, -4 }, { 3732, 10, -3 }, { 111603, 10, -4 }, { 49641, 10, -4 }, { 132583, 10, -4 }, { 2866, 10, -3 }, { 101603, 10, -4 }, { 59641, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 121603, 10, -4 }, { 39641, 10, -4 }, { 141244, 10, -4 }, { 132583, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 85622, 10, -4 }, { 75622, 10, -4 }, { 119248, 10, -4 }, { 111278, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 119938, 10, -4 }, { 127908, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 105776, 10, -4 }, { 112679, 10, -4 }, { 55467, 10, -4 }, { 48564, 10, -4 }, { 137953, 10, -4 }, { 2866, 10, -3 }, { 106972, 10, -4 }, { 98503, 10, -4 }, { 96233, 10, -4 }, { 54272, 10, -4 }, { 62741, 10, -4 }, { 6501, 10, -3 }, { 121603, 10, -4 }, { 127803, 10, -4 }, { 121603, 10, -4 }, { 39641, 10, -4 }, { 33441, 10, -4 }, { 39641, 10, -4 }, { 138144, 10, -4 }, { 146613, 10, -4 }, { 144344, 10, -4 }, { 138783, 10, -4 }, { 132583, 10, -4 }, { 126383, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 80252, 10, -4 }, { 88722, 10, -4 }, { 90991, 10, -4 }, { 80991, 10, -4 }, { 72522, 10, -4 }, { 70252, 10, -4 } }, y { { 0, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { -1, 10, 0 }, { 1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { -366, 10, -3 }, { 366, 10, -3 }, { 1, 10, 0 }, { -1, 10, 0 }, { 1366, 10, -3 }, { -1366, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { -366, 10, -3 }, { 366, 10, -3 }, { 5, 10, -1 }, { 2, 10, 0 }, { -5, 10, -1 }, { -2, 10, 0 }, { -866, 10, -3 }, { 866, 10, -3 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { -1475, 10, -3 }, { -1475, 10, -3 }, { 251, 10, -4 }, { 251, 10, -4 }, { -251, 10, -4 }, { -251, 10, -4 }, { -5781, 10, -4 }, { -9766, 10, -4 }, { 5781, 10, -4 }, { 9766, 10, -4 }, { 131, 10, -2 }, { -38, 10, -2 }, { 1676, 10, -3 }, { 1903, 10, -3 }, { 1056, 10, -3 }, { -1676, 10, -3 }, { -1903, 10, -3 }, { -1056, 10, -3 }, { -986, 10, -3 }, { -366, 10, -3 }, { 254, 10, -3 }, { 986, 10, -3 }, { 366, 10, -3 }, { -254, 10, -3 }, { -369, 10, -4 }, { 19, 10, -2 }, { 10369, 10, -4 }, { 2, 10, 0 }, { 262, 10, -2 }, { 2, 10, 0 }, { 369, 10, -4 }, { -19, 10, -2 }, { -10369, 10, -4 }, { -2, 10, 0 }, { -262, 10, -2 }, { -2, 10, 0 }, { -1176, 10, -3 }, { -1403, 10, -3 }, { -556, 10, -3 }, { 1176, 10, -3 }, { 1403, 10, -3 }, { 556, 10, -3 } }, style { annotation { wavy, wavy }, aid1 { 6, 7 }, aid2 { 16, 17 } } } } } }, 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 { 445, 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 14 }, { 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 '00000371F07838000000000000008000000000000000000000000000 00000000000000000000001A00000000000F008080000208000000000800009008000000000000 0000000100000000001200000000000004000000000188C8500F00000000000000000000000000 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 "[(2-ethyl-2,5-dimethyl-hexanoyl)oxy-dimethyl-stannyl] 2-ethyl-2,5-dimethyl-hexanoate" }, { 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 "2-ethyl-2,5-dimethylhexanoic acid [(2-ethyl-2,5-dimethyl-1-oxohexoxy)-dimethylstannyl] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(2-ethyl-2,5-dimethylhexanoyl)oxy-dimethylstannyl] 2-ethyl-2,5-dimethylhexanoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(2-ethyl-2,5-dimethylhexanoyl)oxy-dimethylstannyl] 2-ethyl-2,5-dimethylhexanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[(2-ethyl-2,5-dimethyl-hexanoyl)oxy-dimethyl-stannyl] 2-ethyl-2,5-dimethyl-hexanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-ethyl-2,5-dimethyl-hexanoic acid [(2-ethyl-2,5-dimethyl-hexanoyl)oxy-dimethyl-stannyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/2C10H20O2.2CH3.Sn/c2*1-5-10(4,9(11)12)7-6-8(2)3;; ;/h2*8H,5-7H2,1-4H3,(H,11,12);2*1H3;/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 "FNOYRGNLNVKVJN-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 "492.226162" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H44O4Sn" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "491.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(C)(CCC(C)C)C(=O)O[Sn](C)(C)OC(=O)C(C)(CC)CCC(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(C)(CCC(C)C)C(=O)O[Sn](C)(C)OC(=O)C(C)(CC)CCC(C)C" }, { 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 { 526, 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 "492.226162" } }, count { heavy-atom 27, 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 } } }