PC-Compounds ::= { { id { id cid 70181069 }, 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, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, element { cl, cl, cl, cl, 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, 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 }, charge { { aid 4, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 3, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 34, 36, 37, 37, 38, 38, 39, 39, 40, 41, 41, 42 }, aid2 { 30, 35, 40, 17, 23, 29, 9, 11, 12, 13, 20, 24, 29, 14, 18, 43, 14, 15, 16, 44, 15, 45, 46, 16, 47, 48, 17, 19, 49, 50, 51, 52, 53, 54, 55, 20, 21, 22, 56, 57, 58, 59, 60, 61, 62, 25, 26, 27, 28, 24, 63, 64, 65, 66, 30, 67, 31, 68, 32, 69, 33, 70, 34, 35, 35, 71, 36, 72, 36, 73, 37, 74, 75, 76, 38, 39, 40, 77, 41, 78, 42, 42, 79, 80 }, order { single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 7, top 14, bottom 18, below 43, parity any, type tetrahedral }, tetrahedral { center 13, above 7, top 17, bottom 19, below 49, parity any, type tetrahedral }, tetrahedral { center 17, above 5, top 13, bottom 20, below 21, 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, 72, 73, 74, 75, 76, 77, 78, 79, 80 }, conformers { { x { { 20392, 10, -4 }, { 4009, 10, -4 }, { 98217, 10, -4 }, { 51627, 10, -4 }, { 37673, 10, -4 }, { 69239, 10, -4 }, { 40262, 10, -4 }, { 56992, 10, -4 }, { 30484, 10, -4 }, { 4285, 10, -3 }, { 26534, 10, -4 }, { 54251, 10, -4 }, { 37673, 10, -4 }, { 39144, 10, -4 }, { 23114, 10, -4 }, { 56839, 10, -4 }, { 40262, 10, -4 }, { 20824, 10, -4 }, { 28014, 10, -4 }, { 49921, 10, -4 }, { 31198, 10, -4 }, { 18236, 10, -4 }, { 44744, 10, -4 }, { 54404, 10, -4 }, { 30327, 10, -4 }, { 23007, 10, -4 }, { 8577, 10, -4 }, { 25307, 10, -4 }, { 66651, 10, -4 }, { 21265, 10, -4 }, { 13944, 10, -4 }, { 5989, 10, -4 }, { 22719, 10, -4 }, { 73722, 10, -4 }, { 13072, 10, -4 }, { 1306, 10, -3 }, { 83382, 10, -4 }, { 8597, 10, -3 }, { 90453, 10, -4 }, { 95629, 10, -4 }, { 100112, 10, -4 }, { 1027, 10, -2 }, { 26638, 10, -4 }, { 4271, 10, -3 }, { 20751, 10, -4 }, { 28879, 10, -4 }, { 52302, 10, -4 }, { 60191, 10, -4 }, { 33289, 10, -4 }, { 44961, 10, -4 }, { 36512, 10, -4 }, { 21171, 10, -4 }, { 17257, 10, -4 }, { 62779, 10, -4 }, { 58788, 10, -4 }, { 14648, 10, -4 }, { 20284, 10, -4 }, { 2641, 10, -3 }, { 22025, 10, -4 }, { 29619, 10, -4 }, { 55, 10, -1 }, { 47301, 10, -4 }, { 39666, 10, -4 }, { 47365, 10, -4 }, { 54944, 10, -4 }, { 6058, 10, -3 }, { 35406, 10, -4 }, { 23547, 10, -4 }, { 4193, 10, -4 }, { 31296, 10, -4 }, { 8865, 10, -4 }, { 0, 10, 0 }, { 27103, 10, -4 }, { 68644, 10, -4 }, { 76342, 10, -4 }, { 11455, 10, -4 }, { 81586, 10, -4 }, { 88848, 10, -4 }, { 104496, 10, -4 }, { 108689, 10, -4 } }, y { { 0, 10, 0 }, { 11472, 10, -4 }, { 43905, 10, -4 }, { 125134, 10, -4 }, { 18717, 10, -4 }, { 36141, 10, -4 }, { 47695, 10, -4 }, { 23893, 10, -4 }, { 6584, 10, -3 }, { 57354, 10, -4 }, { 41775, 10, -4 }, { 42607, 10, -4 }, { 38036, 10, -4 }, { 7084, 10, -3 }, { 51172, 10, -4 }, { 52266, 10, -4 }, { 28376, 10, -4 }, { 68429, 10, -4 }, { 35447, 10, -4 }, { 30964, 10, -4 }, { 24151, 10, -4 }, { 78088, 10, -4 }, { 11646, 10, -4 }, { 14234, 10, -4 }, { 14188, 10, -4 }, { 29886, 10, -4 }, { 80676, 10, -4 }, { 85159, 10, -4 }, { 26482, 10, -4 }, { 9962, 10, -4 }, { 25659, 10, -4 }, { 90335, 10, -4 }, { 94818, 10, -4 }, { 1941, 10, -3 }, { 15698, 10, -4 }, { 97406, 10, -4 }, { 21999, 10, -4 }, { 31658, 10, -4 }, { 14928, 10, -4 }, { 34246, 10, -4 }, { 17516, 10, -4 }, { 27175, 10, -4 }, { 60978, 10, -4 }, { 51156, 10, -4 }, { 39542, 10, -4 }, { 36035, 10, -4 }, { 36721, 10, -4 }, { 40829, 10, -4 }, { 4242, 10, -3 }, { 72986, 10, -4 }, { 76454, 10, -4 }, { 57059, 10, -4 }, { 4914, 10, -3 }, { 50488, 10, -4 }, { 58151, 10, -4 }, { 67888, 10, -4 }, { 62252, 10, -4 }, { 41436, 10, -4 }, { 33843, 10, -4 }, { 29459, 10, -4 }, { 34521, 10, -4 }, { 36584, 10, -4 }, { 809, 10, -3 }, { 6027, 10, -4 }, { 8058, 10, -4 }, { 13694, 10, -4 }, { 10632, 10, -4 }, { 36062, 10, -4 }, { 76292, 10, -4 }, { 83554, 10, -4 }, { 29216, 10, -4 }, { 9194, 10, -3 }, { 99202, 10, -4 }, { 15854, 10, -4 }, { 13791, 10, -4 }, { 103395, 10, -4 }, { 36042, 10, -4 }, { 8939, 10, -4 }, { 13132, 10, -4 }, { 2878, 10, -3 } }, style { annotation { wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 13, 17, 21, 21, 22, 22, 25, 26, 27, 28, 30, 31, 32, 33, 37, 37, 38, 39, 40, 41 }, aid2 { 18, 19, 21, 25, 26, 27, 28, 30, 31, 32, 33, 35, 35, 36, 36, 38, 39, 40, 41, 42, 42 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 891, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 7 }, { 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 "2021.05.07" }, value binary '00000371F07F30000700000000000000000000000000000000003C78 F1620000000000015000001E02000000000D6EE198263200830004008802215210000200002005 00088A41080A880A263281F71987300024C60198A80798C8E08E84000020000000040800004000 000008000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[2-[1-(2-benzylquinuclidin-1-ium-1-yl)ethyl]-2-(3,4-dich lorophenyl)morpholin-4-yl]-2-(3-chlorophenyl)ethanone;chloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(3-chlorophenyl)-1-[2-(3,4-dichlorophenyl)-2-[1-[2-(phen ylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]ethyl]-4-morpholinyl]ethanone;chlor ide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[2-[1-(2-benzyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]- 2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(3-chlorophenyl)ethanone;chloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[2-[1-(2-benzyl-1-azoniabicyclo[2.2.2]octan-1-yl)ethyl]- 2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(3-chlorophenyl)ethanone;chloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(3-chlorophenyl)-1-[2-(3,4-dichlorophenyl)-2-[1-[2-(phen ylmethyl)-1-azoniabicyclo[2.2.2]octan-1-yl]ethyl]morpholin-4-yl]ethanone;chlor ide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[2-[1-(2-benzylquinuclidin-1-ium-1-yl)ethyl]-2-(3,4-dich lorophenyl)morpholino]-2-(3-chlorophenyl)ethanone;chloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C34H38Cl3N2O2.ClH/c1-24(39-15-12-26(13-16-39)20-3 0(39)19-25-6-3-2-4-7-25)34(28-10-11-31(36)32(37)22-28)23-38(14-17-41-34)33(40) 21-27-8-5-9-29(35)18-27;/h2-11,18,22,24,26,30H,12-17,19-21,23H2,1H3;1H/q+1;/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FVHXDPWPAVDOTB-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 "648.165789" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C34H38Cl4N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "648.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1(CN(CCO1)C(=O)CC2=CC(=CC=C2)Cl)C3=CC(=C(C=C3)Cl)Cl)[N +]45CCC(CC4)CC5CC6=CC=CC=C6.[Cl-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1(CN(CCO1)C(=O)CC2=CC(=CC=C2)Cl)C3=CC(=C(C=C3)Cl)Cl)[N +]45CCC(CC4)CC5CC6=CC=CC=C6.[Cl-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 295, 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 "646.168739" } }, count { heavy-atom 42, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }