PC-Compounds ::= { { id { id cid 9928899 }, 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 }, element { br, cl, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19 }, aid2 { 20, 38, 14, 15, 14, 10, 11, 12, 7, 13, 14, 8, 9, 21, 10, 22, 23, 11, 24, 25, 26, 27, 28, 29, 13, 30, 31, 32, 33, 16, 17, 18, 34, 19, 35, 20, 36, 20, 37 }, order { single, single, single, 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, double, single, single, single, double, single, double, 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 }, conformers { { x { { 48802, 10, -4 }, { 0, 10, 0 }, { 47406, 10, -4 }, { 64716, 10, -4 }, { 70336, 10, -4 }, { 55538, 10, -4 }, { 67748, 10, -4 }, { 81738, 10, -4 }, { 5797, 10, -3 }, { 84326, 10, -4 }, { 6663, 10, -3 }, { 50004, 10, -4 }, { 47248, 10, -4 }, { 55887, 10, -4 }, { 47756, 10, -4 }, { 39275, 10, -4 }, { 56585, 10, -4 }, { 39624, 10, -4 }, { 56934, 10, -4 }, { 48453, 10, -4 }, { 68576, 10, -4 }, { 79788, 10, -4 }, { 87677, 10, -4 }, { 54923, 10, -4 }, { 52541, 10, -4 }, { 90265, 10, -4 }, { 86275, 10, -4 }, { 72448, 10, -4 }, { 63998, 10, -4 }, { 49953, 10, -4 }, { 43861, 10, -4 }, { 41499, 10, -4 }, { 44337, 10, -4 }, { 33801, 10, -4 }, { 61843, 10, -4 }, { 34366, 10, -4 }, { 62408, 10, -4 }, { 1, 10, 0 } }, y { { 0, 10, 0 }, { 43367, 10, -4 }, { 39976, 10, -4 }, { 4058, 10, -3 }, { 73585, 10, -4 }, { 55269, 10, -4 }, { 63925, 10, -4 }, { 58837, 10, -4 }, { 82071, 10, -4 }, { 68496, 10, -4 }, { 87071, 10, -4 }, { 70473, 10, -4 }, { 60861, 10, -4 }, { 45275, 10, -4 }, { 29982, 10, -4 }, { 24682, 10, -4 }, { 25287, 10, -4 }, { 14689, 10, -4 }, { 15293, 10, -4 }, { 9994, 10, -4 }, { 57781, 10, -4 }, { 52952, 10, -4 }, { 57059, 10, -4 }, { 8747, 10, -3 }, { 79077, 10, -4 }, { 66719, 10, -4 }, { 74382, 10, -4 }, { 89216, 10, -4 }, { 92684, 10, -4 }, { 76673, 10, -4 }, { 71311, 10, -4 }, { 63183, 10, -4 }, { 55386, 10, -4 }, { 27593, 10, -4 }, { 28572, 10, -4 }, { 11403, 10, -4 }, { 12382, 10, -4 }, { 43367, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 16, 17, 18, 19 }, aid2 { 16, 17, 18, 19, 20, 20 } } } } } }, 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 { 323, 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 3 }, { 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 1 }, { 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 2 }, { 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 '00000371E07330000410000000000000000000000000000000003C40 0000058B000000010000001E0040000001A82CC19004300E830004008800204218000208002020 040888000E08A80C662284F11A9C322024C61188AA179040000000100000000000000020000000 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 "(4-bromophenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate;hydrochloride" }, { 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 "1,4-diazabicyclo[3.2.2]nonane-4-carboxylic acid (4-bromophenyl) ester;hydrochloride" }, { 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 "(4-bromophenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate;hydrochloride" }, { 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 "(4-bromophenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate;hydrochloride" }, { 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 "(4-bromophenyl) 1,4-diazabicyclo[3.2.2]nonane-4-carboxylate;hydrochloride" }, { 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 "1,4-diazabicyclo[3.2.2]nonane-4-carboxylic acid (4-bromophenyl) ester;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H17BrN2O2.ClH/c15-11-1-3-13(4-2-11)19-14(18)17 -10-9-16-7-5-12(17)6-8-16;/h1-4,12H,5-10H2;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YNBXNVUZXFMNSJ-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "360.02402" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H18BrClN2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "361.66" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN2CCC1N(CC2)C(=O)OC3=CC=C(C=C3)Br.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN2CCC1N(CC2)C(=O)OC3=CC=C(C=C3)Br.Cl" }, { 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 { 328, 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 "360.02402" } }, count { heavy-atom 20, 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 2, tautomers -1 } } }