PC-Compounds ::= { { id { id cid 60093458 }, 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 }, element { sn, sn, cl, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 5, 5, 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, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 4, 5, 6, 7, 3, 4, 8, 9, 10, 22, 23, 11, 24, 25, 26, 27, 28, 12, 29, 30, 13, 31, 32, 14, 33, 34, 15, 35, 36, 16, 37, 38, 17, 39, 40, 18, 41, 42, 19, 43, 44, 20, 45, 46, 21, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, order { 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 } }, 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 }, conformers { { x { { 71962, 10, -4 }, { 54641, 10, -4 }, { 59641, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 76962, 10, -4 }, { 66962, 10, -4 }, { 45981, 10, -4 }, { 49641, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 76962, 10, -4 }, { 2866, 10, -3 }, { 49641, 10, -4 }, { 106603, 10, -4 }, { 86962, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 81711, 10, -4 }, { 81711, 10, -4 }, { 61592, 10, -4 }, { 63862, 10, -4 }, { 72331, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 44892, 10, -4 }, { 44892, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 67212, 10, -4 }, { 67212, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 5939, 10, -3 }, { 5939, 10, -3 }, { 93957, 10, -4 }, { 101928, 10, -4 }, { 78038, 10, -4 }, { 71135, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 44892, 10, -4 }, { 44892, 10, -4 }, { 109703, 10, -4 }, { 111972, 10, -4 }, { 103503, 10, -4 }, { 86962, 10, -4 }, { 93162, 10, -4 }, { 86962, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 6001, 10, -3 }, { 57741, 10, -4 }, { 49272, 10, -4 } }, y { { -1299, 10, -3 }, { -1299, 10, -3 }, { -21651, 10, -4 }, { -799, 10, -3 }, { -1799, 10, -3 }, { -433, 10, -3 }, { -21651, 10, -4 }, { -1799, 10, -3 }, { -433, 10, -3 }, { -1299, 10, -3 }, { 433, 10, -3 }, { -1299, 10, -3 }, { 433, 10, -3 }, { -1799, 10, -3 }, { 1299, 10, -3 }, { -1799, 10, -3 }, { 1299, 10, -3 }, { -1299, 10, -3 }, { 1299, 10, -3 }, { -1299, 10, -3 }, { 21651, 10, -4 }, { -2274, 10, -3 }, { -2274, 10, -3 }, { -8315, 10, -4 }, { -345, 10, -4 }, { -18551, 10, -4 }, { -2702, 10, -3 }, { -24751, 10, -4 }, { -2274, 10, -3 }, { -2274, 10, -3 }, { -345, 10, -4 }, { -8315, 10, -4 }, { -8241, 10, -4 }, { -8241, 10, -4 }, { 8315, 10, -4 }, { 345, 10, -4 }, { -8241, 10, -4 }, { -8241, 10, -4 }, { 345, 10, -4 }, { 8315, 10, -4 }, { -2274, 10, -3 }, { -2274, 10, -3 }, { 19096, 10, -4 }, { 15111, 10, -4 }, { -2274, 10, -3 }, { -2274, 10, -3 }, { 16976, 10, -4 }, { 9005, 10, -4 }, { -1836, 10, -3 }, { -989, 10, -3 }, { -7621, 10, -4 }, { 679, 10, -3 }, { 1299, 10, -3 }, { 1919, 10, -3 }, { -7621, 10, -4 }, { -989, 10, -3 }, { -1836, 10, -3 }, { 18551, 10, -4 }, { 2702, 10, -3 }, { 24751, 10, -4 } } } } } }, 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 { 233, 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 1 }, { 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 '00000371F07820000400000000008000000000000000000000000000 000000000000000000000018000000000008008000000200000000000000000000000000000000 000000000000000000000000000000000000000000000000000000000000000000000000000000 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 "dibutyl-chloro-[dibutyl(methyl)stannyl]oxy-stannane" }, { 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 "dibutyl-chloro-[dibutyl(methyl)stannyl]oxystannane" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "dibutyl-chloro-[dibutyl(methyl)stannyl]oxystannane" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "dibutyl-chloro-[dibutyl(methyl)stannyl]oxystannane" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "dibutyl-chloranyl-[dibutyl(methyl)stannyl]oxy-stannane" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "dibutyl-chloro-[dibutyl(methyl)stannyl]oxy-stannane" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/4C4H9.CH3.ClH.O.2Sn/c4*1-3-4-2;;;;;/h4*1,3-4H2,2H 3;1H3;1H;;;/q;;;;;;;;+1/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OXXCJKQERGUINS-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "532.07275" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H39ClOSn2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "532.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC[Sn](C)(CCCC)O[Sn](CCCC)(CCCC)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC[Sn](C)(CCCC)O[Sn](CCCC)(CCCC)Cl" }, { 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 { 92, 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 "534.07335" } }, count { heavy-atom 21, 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 } } }