PC-Compounds ::= { { id { id cid 16682740 }, 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 }, element { sn, o, o, o, o, 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, 1, 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 2, 3, 6, 7, 14, 15, 14, 15, 8, 18, 19, 9, 20, 21, 10, 22, 23, 11, 24, 25, 12, 26, 27, 13, 28, 29, 30, 31, 32, 33, 34, 35, 16, 17, 36, 37, 38, 39, 40, 41 }, 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 } }, 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 }, conformers { { x { { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 40981, 10, -4 }, { 50981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 40981, 10, -4 }, { 50981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 36231, 10, -4 }, { 36231, 10, -4 }, { 5573, 10, -3 }, { 5573, 10, -3 }, { 5073, 10, -3 }, { 5073, 10, -3 }, { 41231, 10, -4 }, { 41231, 10, -4 }, { 36231, 10, -4 }, { 36231, 10, -4 }, { 5573, 10, -3 }, { 5573, 10, -3 }, { 5135, 10, -3 }, { 49081, 10, -4 }, { 40611, 10, -4 }, { 40611, 10, -4 }, { 42881, 10, -4 }, { 5135, 10, -3 }, { 75062, 10, -4 }, { 77331, 10, -4 }, { 68862, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 0, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { -1, 10, 0 }, { 1, 10, 0 }, { 866, 10, -3 }, { -866, 10, -3 }, { 1732, 10, -3 }, { -1732, 10, -3 }, { 25981, 10, -4 }, { -25981, 10, -4 }, { 34641, 10, -4 }, { -34641, 10, -4 }, { 0, 10, 0 }, { -0, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 12646, 10, -4 }, { 4675, 10, -4 }, { -12646, 10, -4 }, { -4675, 10, -4 }, { 13335, 10, -4 }, { 21306, 10, -4 }, { -13335, 10, -4 }, { -21306, 10, -4 }, { 29966, 10, -4 }, { 21996, 10, -4 }, { -29966, 10, -4 }, { -21996, 10, -4 }, { 31541, 10, -4 }, { 4001, 10, -3 }, { 37741, 10, -4 }, { -31541, 10, -4 }, { -4001, 10, -3 }, { -37741, 10, -4 }, { -369, 10, -4 }, { 81, 10, -2 }, { 10369, 10, -4 }, { 369, 10, -4 }, { -81, 10, -2 }, { -10369, 10, -4 } } } } } }, 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 { 227, 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 4 }, { 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 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 '00000371E07038000000000000008000000000000000000000000000 00000000000000000000001A000000000008008080000208000000000800009008000000000000 000000000000000000000000000000000000000000000000000000000000000000000000000000 000000000000000000'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 "[acetoxy(dibutyl)stannyl] 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 "acetic acid [acetyloxy(dibutyl)stannyl] 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 "[acetyloxy(dibutyl)stannyl] 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 "[acetyloxy(dibutyl)stannyl] 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 "[acetyloxy(dibutyl)stannyl] 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 "acetic acid [acetoxy(dibutyl)stannyl] 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/2C4H9.2C2H4O2.Sn/c2*1-3-4-2;2*1-2(3)4;/h2*1,3-4H2 ,2H3;2*1H3,(H,3,4);/q;;;;+2/p-2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JJLKTTCRRLHVGL-UHFFFAOYSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "352.069662" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C12H24O4Sn" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "351.03" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCC[Sn](CCCC)(OC(=O)C)OC(=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCC[Sn](CCCC)(OC(=O)C)OC(=O)C" }, { 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 { 526, 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 "352.069662" } }, count { heavy-atom 17, 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 1, tautomers -1 } } }