PC-Compounds ::= { { id { id cid 50931709 }, 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 }, element { sn, o, o, o, o, o, n, n, 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 }, charge { { aid 3, value -1 }, { aid 5, value -1 }, { aid 7, value 1 }, { aid 8, value 1 } }, radical { { aid 1, type doublet } } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 4, 5, 6, 7, 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, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 27, 28, 29, 30 }, aid2 { 9, 10, 11, 25, 69, 7, 7, 8, 8, 28, 29, 12, 31, 32, 13, 33, 34, 14, 35, 36, 15, 37, 38, 16, 39, 40, 17, 41, 42, 19, 43, 44, 20, 45, 46, 21, 47, 48, 22, 23, 24, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 27, 59, 60, 25, 26, 61, 62, 63, 28, 29, 64, 65, 66, 67, 30, 30, 68 }, order { single, single, single, single, single, single, double, 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, 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, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 18, above 22, top 23, bottom 24, below 49, 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 }, conformers { { x { { 4001, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 2269, 10, -3 }, { 57331, 10, -4 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 65991, 10, -4 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 74651, 10, -4 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 48671, 10, -4 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 42131, 10, -4 }, { 46116, 10, -4 }, { 53346, 10, -4 }, { 61316, 10, -4 }, { 18705, 10, -4 }, { 26675, 10, -4 }, { 2923, 10, -3 }, { 25244, 10, -4 }, { 69976, 10, -4 }, { 62006, 10, -4 }, { 18015, 10, -4 }, { 10044, 10, -4 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 34641, 10, -4 }, { 71551, 10, -4 }, { 80021, 10, -4 }, { 77751, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 1959, 10, -3 }, { 1732, 10, -3 }, { 2579, 10, -3 }, { 50791, 10, -4 }, { 54776, 10, -4 }, { 3445, 10, -3 }, { 25981, 10, -4 }, { 2825, 10, -3 }, { 5404, 10, -3 }, { 54871, 10, -4 }, { 48671, 10, -4 }, { 42471, 10, -4 }, { 4001, 10, -3 }, { 1732, 10, -3 } }, y { { 35369, 10, -4 }, { 95119, 10, -4 }, { 65119, 10, -4 }, { 80119, 10, -4 }, { 65119, 10, -4 }, { 80119, 10, -4 }, { 75119, 10, -4 }, { 75119, 10, -4 }, { 40369, 10, -4 }, { 40369, 10, -4 }, { 25369, 10, -4 }, { 35369, 10, -4 }, { 35369, 10, -4 }, { 20369, 10, -4 }, { 40369, 10, -4 }, { 40369, 10, -4 }, { 10369, 10, -4 }, { 105119, 10, -4 }, { 35369, 10, -4 }, { 35369, 10, -4 }, { 5369, 10, -4 }, { 110119, 10, -4 }, { 95119, 10, -4 }, { 110119, 10, -4 }, { 90119, 10, -4 }, { 90119, 10, -4 }, { 120119, 10, -4 }, { 80119, 10, -4 }, { 80119, 10, -4 }, { 75119, 10, -4 }, { 45119, 10, -4 }, { 45119, 10, -4 }, { 45119, 10, -4 }, { 45119, 10, -4 }, { 19543, 10, -4 }, { 26446, 10, -4 }, { 3062, 10, -3 }, { 3062, 10, -3 }, { 3062, 10, -3 }, { 3062, 10, -3 }, { 26196, 10, -4 }, { 19293, 10, -4 }, { 45119, 10, -4 }, { 45119, 10, -4 }, { 45119, 10, -4 }, { 45119, 10, -4 }, { 4543, 10, -4 }, { 11446, 10, -4 }, { 102019, 10, -4 }, { 3, 10, 0 }, { 32269, 10, -4 }, { 40739, 10, -4 }, { 40739, 10, -4 }, { 32269, 10, -4 }, { 3, 10, 0 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 104293, 10, -4 }, { 111195, 10, -4 }, { 115488, 10, -4 }, { 113219, 10, -4 }, { 104749, 10, -4 }, { 93219, 10, -4 }, { 120119, 10, -4 }, { 126319, 10, -4 }, { 120119, 10, -4 }, { 68919, 10, -4 }, { 92019, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 23, 23, 25, 26, 28, 29 }, aid2 { 24, 25, 26, 28, 29, 30, 30 } } } } } }, 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 { 37, 10, 1 } }, { 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 5 }, { 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 1 }, { 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 11 }, { 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 '00000371F07B38000000000000008000000000000000000000003000 00000000000000010000001E00040800000D0C81980032C6801042008102244243008200002022 00208800056C8A0A262292D1D380700064C05108D807B0C0E00E80400040040810000080008008 102000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C10H12N2O5.3C4H9.Sn/c1-3-6(2)8-4-7(11(14)15)5-9(1 0(8)13)12(16)17;3*1-3-4-2;/h4-6,13H,3H2,1-2H3;3*1,3-4H2,2H3;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "NMEXHQQQSCPNGD-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 "531.188100" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H39N2O5Sn" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "530.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC[Sn](CCCC)CCCC.CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+]( =O)[O-])O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC[Sn](CCCC)CCCC.CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+]( =O)[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 { 112, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "531.188100" } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }