PC-Compounds ::= { { id { id cid 11519741 }, 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 }, element { br, s, s, o, o, o, o, 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, 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 1, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 32, 32, 33, 33, 34 }, aid2 { 21, 30, 22, 31, 13, 19, 18, 23, 19, 20, 53, 10, 11, 12, 16, 13, 14, 15, 35, 13, 36, 37, 14, 38, 39, 15, 40, 41, 42, 43, 44, 45, 46, 17, 47, 48, 18, 49, 50, 51, 52, 20, 21, 22, 24, 25, 26, 27, 28, 54, 29, 55, 32, 56, 33, 57, 30, 58, 31, 59, 60, 61, 34, 62, 34, 63, 64 }, order { single, single, single, 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, double, double, double, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 13, above 4, top 10, bottom 9, below 42, parity counterclockwise, 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 }, conformers { { x { { 79298, 10, -4 }, { 27901, 10, -4 }, { 18363, 10, -4 }, { 36088, 10, -4 }, { 43584, 10, -4 }, { 19358, 10, -4 }, { 41265, 10, -4 }, { 34618, 10, -4 }, { 37206, 10, -4 }, { 2484, 10, -3 }, { 20891, 10, -4 }, { 48607, 10, -4 }, { 335, 10, -2 }, { 17471, 10, -4 }, { 51196, 10, -4 }, { 3203, 10, -3 }, { 39101, 10, -4 }, { 36513, 10, -4 }, { 29017, 10, -4 }, { 31606, 10, -4 }, { 34194, 10, -4 }, { 21946, 10, -4 }, { 40996, 10, -4 }, { 4353, 10, -3 }, { 14175, 10, -4 }, { 48067, 10, -4 }, { 31336, 10, -4 }, { 43006, 10, -4 }, { 5788, 10, -4 }, { 33347, 10, -4 }, { 8376, 10, -4 }, { 45478, 10, -4 }, { 28748, 10, -4 }, { 35819, 10, -4 }, { 37066, 10, -4 }, { 21793, 10, -4 }, { 19411, 10, -4 }, { 15107, 10, -4 }, { 23236, 10, -4 }, { 46658, 10, -4 }, { 54547, 10, -4 }, { 397, 10, -2 }, { 15528, 10, -4 }, { 11613, 10, -4 }, { 57135, 10, -4 }, { 53145, 10, -4 }, { 26411, 10, -4 }, { 28474, 10, -4 }, { 4472, 10, -3 }, { 42657, 10, -4 }, { 30894, 10, -4 }, { 32956, 10, -4 }, { 45649, 10, -4 }, { 48729, 10, -4 }, { 14499, 10, -4 }, { 54055, 10, -4 }, { 26952, 10, -4 }, { 47825, 10, -4 }, { 0, 10, 0 }, { 31125, 10, -4 }, { 4475, 10, -4 }, { 49862, 10, -4 }, { 22759, 10, -4 }, { 34214, 10, -4 } }, y { { 72014, 10, -4 }, { 135393, 10, -4 }, { 129886, 10, -4 }, { 101232, 10, -4 }, { 34966, 10, -4 }, { 105715, 10, -4 }, { 115374, 10, -4 }, { 68427, 10, -4 }, { 78086, 10, -4 }, { 86573, 10, -4 }, { 62507, 10, -4 }, { 63339, 10, -4 }, { 91573, 10, -4 }, { 71904, 10, -4 }, { 72998, 10, -4 }, { 58768, 10, -4 }, { 51697, 10, -4 }, { 42038, 10, -4 }, { 108303, 10, -4 }, { 117962, 10, -4 }, { 127622, 10, -4 }, { 120551, 10, -4 }, { 25307, 10, -4 }, { 131205, 10, -4 }, { 114257, 10, -4 }, { 18236, 10, -4 }, { 22719, 10, -4 }, { 141192, 10, -4 }, { 119704, 10, -4 }, { 14378, 10, -3 }, { 129363, 10, -4 }, { 8577, 10, -4 }, { 1306, 10, -3 }, { 5989, 10, -4 }, { 71888, 10, -4 }, { 91972, 10, -4 }, { 83578, 10, -4 }, { 60274, 10, -4 }, { 56767, 10, -4 }, { 57453, 10, -4 }, { 61561, 10, -4 }, { 91593, 10, -4 }, { 77792, 10, -4 }, { 69872, 10, -4 }, { 7122, 10, -3 }, { 78884, 10, -4 }, { 61388, 10, -4 }, { 53689, 10, -4 }, { 49077, 10, -4 }, { 56776, 10, -4 }, { 44658, 10, -4 }, { 36959, 10, -4 }, { 119758, 10, -4 }, { 127829, 10, -4 }, { 108066, 10, -4 }, { 19841, 10, -4 }, { 27103, 10, -4 }, { 145093, 10, -4 }, { 117482, 10, -4 }, { 149568, 10, -4 }, { 134181, 10, -4 }, { 4193, 10, -4 }, { 11455, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 13, 21, 22, 23, 23, 24, 25, 26, 27, 28, 29, 32, 33 }, aid2 { 21, 30, 22, 31, 4, 24, 25, 26, 27, 28, 29, 32, 33, 30, 31, 34, 34 } } } } } }, 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 { 647, 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 7 }, { 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 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 '00000371E07A38006010000000000000000000000001224000003C58 B100000000000001F000001E04000800000D54E5D006B00F830006088C0020D208020308802028 104888194E08880F2632A4B51A877820A6C011BBB807B8C8800E00000000000000000000000000 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 "[(3R)-1-(3-phenoxypropyl)quinuclidin-1-ium-3-yl] 2-hydroxy-2,2-bis(2-thienyl)acetate;bromide" }, { 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 "2-hydroxy-2,2-dithiophen-2-ylacetic acid [(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] ester;bromide" }, { 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 "[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]oct an-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide" }, { 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 "[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl ] 2-hydroxy-2,2-dithiophen-2-ylacetate;bromide" }, { 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 "[(3R)-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan-3-yl ] 2-oxidanyl-2,2-dithiophen-2-yl-ethanoate;bromide" }, { 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 "2-hydroxy-2,2-bis(2-thienyl)acetic acid [(3R)-1-(3-phenoxypropyl)quinuclidin-1-ium-3-yl] ester;bromide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H30NO4S2.BrH/c28-25(26(29,23-9-4-17-32-23)24-1 0-5-18-33-24)31-22-19-27(14-11-20(22)12-15-27)13-6-16-30-21-7-2-1-3-8-21;/h1-5 ,7-10,17-18,20,22,29H,6,11-16,19H2;1H/q+1;/p-1/t20?,22-,27?;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XLAKJQPTOJHYDR-QTQXQZBYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "563.07996" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H30BrNO4S2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "564.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C[N+]2(CCC1C(C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCOC5=CC =CC=C5.[Br-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C[N+]2(CCC1[C@H](C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCOC 5=CC=CC=C5.[Br-]" }, { 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 { 112, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "563.07996" } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }