PC-Compounds ::= { { id { id cid 44342122 }, 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 }, element { i, 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, 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 }, charge { { aid 1, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 25, 26, 26, 26, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 37, 37, 38, 38, 39, 40, 40, 40 }, aid2 { 23, 26, 22, 27, 24, 28, 24, 27, 11, 14, 16, 35, 36, 40, 10, 11, 41, 42, 12, 43, 44, 45, 46, 13, 47, 48, 15, 49, 50, 17, 20, 18, 51, 52, 19, 24, 19, 21, 22, 53, 54, 55, 25, 56, 23, 57, 58, 59, 25, 60, 29, 61, 62, 30, 63, 64, 65, 31, 32, 33, 34, 37, 66, 38, 67, 35, 68, 36, 69, 70, 71, 39, 72, 39, 73, 74, 75, 76, 77 }, order { single, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77 }, conformers { { x { { 132478, 10, -4 }, { 4001, 10, -3 }, { 64273, 10, -4 }, { 96289, 10, -4 }, { 96289, 10, -4 }, { 47809, 10, -4 }, { 75453, 10, -4 }, { 66914, 10, -4 }, { 71882, 10, -4 }, { 74988, 10, -4 }, { 7856, 10, -3 }, { 6831, 10, -3 }, { 71416, 10, -4 }, { 65991, 10, -4 }, { 64738, 10, -4 }, { 81289, 10, -4 }, { 65991, 10, -4 }, { 67844, 10, -4 }, { 75453, 10, -4 }, { 57331, 10, -4 }, { 57331, 10, -4 }, { 61166, 10, -4 }, { 48671, 10, -4 }, { 91289, 10, -4 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 57594, 10, -4 }, { 106289, 10, -4 }, { 2269, 10, -3 }, { 60701, 10, -4 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 54023, 10, -4 }, { 70486, 10, -4 }, { 57129, 10, -4 }, { 73593, 10, -4 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 70021, 10, -4 }, { 68056, 10, -4 }, { 66412, 10, -4 }, { 78814, 10, -4 }, { 80457, 10, -4 }, { 82386, 10, -4 }, { 84029, 10, -4 }, { 64484, 10, -4 }, { 6284, 10, -3 }, { 75242, 10, -4 }, { 76886, 10, -4 }, { 60912, 10, -4 }, { 59269, 10, -4 }, { 7167, 10, -3 }, { 73314, 10, -4 }, { 77379, 10, -4 }, { 57331, 10, -4 }, { 57331, 10, -4 }, { 5734, 10, -3 }, { 55697, 10, -4 }, { 43301, 10, -4 }, { 27365, 10, -4 }, { 35335, 10, -4 }, { 106289, 10, -4 }, { 112489, 10, -4 }, { 106289, 10, -4 }, { 1403, 10, -3 }, { 28059, 10, -4 }, { 47956, 10, -4 }, { 74627, 10, -4 }, { 52988, 10, -4 }, { 79659, 10, -4 }, { 0, 10, 0 }, { 1403, 10, -3 }, { 0, 10, 0 }, { 64128, 10, -4 }, { 71947, 10, -4 }, { 75914, 10, -4 } }, y { { 81453, 10, -4 }, { 146702, 10, -4 }, { 51357, 10, -4 }, { 145363, 10, -4 }, { 128042, 10, -4 }, { 45976, 10, -4 }, { 128655, 10, -4 }, { 15398, 10, -4 }, { 111707, 10, -4 }, { 102202, 10, -4 }, { 11915, 10, -3 }, { 94759, 10, -4 }, { 85254, 10, -4 }, { 131702, 10, -4 }, { 7781, 10, -3 }, { 136702, 10, -4 }, { 141702, 10, -4 }, { 68305, 10, -4 }, { 14475, 10, -3 }, { 126702, 10, -4 }, { 146702, 10, -4 }, { 60862, 10, -4 }, { 141702, 10, -4 }, { 136702, 10, -4 }, { 131702, 10, -4 }, { 141702, 10, -4 }, { 43914, 10, -4 }, { 145363, 10, -4 }, { 146702, 10, -4 }, { 34409, 10, -4 }, { 141702, 10, -4 }, { 156702, 10, -4 }, { 26966, 10, -4 }, { 32347, 10, -4 }, { 17461, 10, -4 }, { 22841, 10, -4 }, { 146702, 10, -4 }, { 161702, 10, -4 }, { 156702, 10, -4 }, { 5893, 10, -4 }, { 116586, 10, -4 }, { 108787, 10, -4 }, { 97323, 10, -4 }, { 105122, 10, -4 }, { 114271, 10, -4 }, { 12207, 10, -3 }, { 99638, 10, -4 }, { 91838, 10, -4 }, { 80374, 10, -4 }, { 88174, 10, -4 }, { 8269, 10, -3 }, { 7489, 10, -3 }, { 63426, 10, -4 }, { 71226, 10, -4 }, { 150643, 10, -4 }, { 120502, 10, -4 }, { 152902, 10, -4 }, { 65741, 10, -4 }, { 57942, 10, -4 }, { 128602, 10, -4 }, { 136953, 10, -4 }, { 136953, 10, -4 }, { 139163, 10, -4 }, { 145363, 10, -4 }, { 151563, 10, -4 }, { 135502, 10, -4 }, { 159802, 10, -4 }, { 28244, 10, -4 }, { 36961, 10, -4 }, { 12846, 10, -4 }, { 21563, 10, -4 }, { 143602, 10, -4 }, { 167902, 10, -4 }, { 159802, 10, -4 }, { 3967, 10, -4 }, { 0, 10, 0 }, { 7819, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 14, 14, 16, 17, 17, 20, 21, 23, 29, 29, 30, 30, 31, 32, 33, 34, 37, 38 }, aid2 { 14, 16, 35, 36, 17, 20, 19, 19, 21, 25, 23, 25, 31, 32, 33, 34, 37, 38, 35, 36, 39, 39 } } } } } }, 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 { 734, 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 6 }, { 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 16 }, { 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 '00000371F07F38000002000000000000000000000001600000003C60 8000000000005801FC00001E00000000000C0CE19E063ECEF30C1400A80334F74C048288203722 2008D821BE6CD80E26F2C4B5BB873928E4C011D8E987BCD9B39E00400100000200000080020000 040000000000000000'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 "methyl 5-benzyloxy-1-[8-(1-methylpyridin-1-ium-4-carbonyl)oxyoctyl]indole-2-carboxyl ate;iodide" }, { 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 "1-[8-[(1-methyl-4-pyridin-1-iumyl)-oxomethoxy]octyl]-5-phe nylmethoxy-2-indolecarboxylic acid methyl ester;iodide" }, { 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 "methyl 1-[8-(1-methylpyridin-1-ium-4-carbonyl)oxyoctyl]-5-phenylmethoxyindole-2-carb oxylate;iodide" }, { 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 "methyl 1-[8-(1-methylpyridin-1-ium-4-carbonyl)oxyoctyl]-5-phenylmethoxyindole-2-carb oxylate;iodide" }, { 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 "methyl 1-[8-(1-methylpyridin-1-ium-4-yl)carbonyloxyoctyl]-5-phenylmethoxy-indole-2-c arboxylate;iodide" }, { 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 "5-benzoxy-1-[8-(1-methylpyridin-1-ium-4-carbonyl)oxyoctyl] indole-2-carboxylic acid methyl ester;iodide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C32H37N2O5.HI/c1-33-19-16-26(17-20-33)31(35)38-21 -11-6-4-3-5-10-18-34-29-15-14-28(39-24-25-12-8-7-9-13-25)22-27(29)23-30(34)32( 36)37-2;/h7-9,12-17,19-20,22-23H,3-6,10-11,18,21,24H2,1-2H3;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 "DDZPXOHTZLPSMI-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 "656.17472" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C32H37IN2O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "656.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[N+]1=CC=C(C=C1)C(=O)OCCCCCCCCN2C3=C(C=C(C=C3)OCC4=CC=CC= C4)C=C2C(=O)OC.[I-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[N+]1=CC=C(C=C1)C(=O)OCCCCCCCCN2C3=C(C=C(C=C3)OCC4=CC=CC= C4)C=C2C(=O)OC.[I-]" }, { 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 { 706, 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 "656.17472" } }, count { heavy-atom 40, 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 } } }