PC-Compounds ::= { { id { id cid 23724261 }, 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 }, element { cl, 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, 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 1, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 25, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 33, 34 }, aid2 { 19, 24, 18, 28, 24, 11, 13, 17, 11, 14, 23, 8, 9, 35, 36, 10, 37, 38, 12, 39, 40, 15, 41, 42, 18, 16, 43, 44, 14, 21, 22, 19, 45, 46, 20, 47, 48, 24, 49, 50, 51, 52, 53, 54, 27, 55, 56, 25, 57, 26, 58, 59, 60, 61, 26, 62, 63, 64, 65, 66, 29, 30, 31, 32, 33, 67, 34, 68, 69, 70, 71, 34, 72, 73 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, 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, single, double, double, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 109175, 10, -4 }, { 4815, 10, -3 }, { 52988, 10, -4 }, { 51722, 10, -4 }, { 32152, 10, -4 }, { 32152, 10, -4 }, { 34328, 10, -4 }, { 41007, 10, -4 }, { 37435, 10, -4 }, { 379, 10, -2 }, { 37988, 10, -4 }, { 30756, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 44579, 10, -4 }, { 33863, 10, -4 }, { 35259, 10, -4 }, { 47988, 10, -4 }, { 41472, 10, -4 }, { 27185, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 35259, 10, -4 }, { 45044, 10, -4 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 30291, 10, -4 }, { 62988, 10, -4 }, { 67988, 10, -4 }, { 67988, 10, -4 }, { 77988, 10, -4 }, { 62988, 10, -4 }, { 77988, 10, -4 }, { 82988, 10, -4 }, { 28859, 10, -4 }, { 30503, 10, -4 }, { 46476, 10, -4 }, { 44832, 10, -4 }, { 42904, 10, -4 }, { 4126, 10, -3 }, { 32431, 10, -4 }, { 34075, 10, -4 }, { 25287, 10, -4 }, { 26931, 10, -4 }, { 50048, 10, -4 }, { 48404, 10, -4 }, { 39332, 10, -4 }, { 37689, 10, -4 }, { 35053, 10, -4 }, { 2912, 10, -3 }, { 53814, 10, -4 }, { 46912, 10, -4 }, { 36003, 10, -4 }, { 37646, 10, -4 }, { 21716, 10, -4 }, { 23359, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 29366, 10, -4 }, { 37185, 10, -4 }, { 41152, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 36184, 10, -4 }, { 32217, 10, -4 }, { 24398, 10, -4 }, { 64888, 10, -4 }, { 81088, 10, -4 }, { 57619, 10, -4 }, { 59888, 10, -4 }, { 68358, 10, -4 }, { 81088, 10, -4 }, { 89188, 10, -4 } }, y { { 73054, 10, -4 }, { 6047, 10, -3 }, { 2269, 10, -3 }, { 43522, 10, -4 }, { 39397, 10, -4 }, { 23303, 10, -4 }, { 101809, 10, -4 }, { 94366, 10, -4 }, { 111315, 10, -4 }, { 84861, 10, -4 }, { 3135, 10, -3 }, { 118758, 10, -4 }, { 3635, 10, -3 }, { 2635, 10, -3 }, { 77418, 10, -4 }, { 128263, 10, -4 }, { 48903, 10, -4 }, { 3135, 10, -3 }, { 67913, 10, -4 }, { 135706, 10, -4 }, { 4135, 10, -3 }, { 2135, 10, -3 }, { 13798, 10, -4 }, { 50965, 10, -4 }, { 3635, 10, -3 }, { 2635, 10, -3 }, { 145211, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 10473, 10, -3 }, { 9693, 10, -3 }, { 91446, 10, -4 }, { 99246, 10, -4 }, { 108395, 10, -4 }, { 116194, 10, -4 }, { 87782, 10, -4 }, { 79982, 10, -4 }, { 121678, 10, -4 }, { 113879, 10, -4 }, { 74498, 10, -4 }, { 82297, 10, -4 }, { 125343, 10, -4 }, { 133142, 10, -4 }, { 55099, 10, -4 }, { 49776, 10, -4 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 70833, 10, -4 }, { 63034, 10, -4 }, { 138626, 10, -4 }, { 130827, 10, -4 }, { 4755, 10, -3 }, { 1515, 10, -3 }, { 11872, 10, -4 }, { 7904, 10, -4 }, { 15724, 10, -4 }, { 3945, 10, -3 }, { 2325, 10, -3 }, { 143285, 10, -4 }, { 151104, 10, -4 }, { 147137, 10, -4 }, { 3672, 10, -3 }, { 866, 10, -3 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 3672, 10, -3 }, { 2269, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 13, 13, 14, 21, 22, 25, 28, 28, 29, 30, 31, 33 }, aid2 { 11, 13, 11, 14, 14, 21, 22, 25, 26, 26, 29, 30, 31, 33, 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 { 557, 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 4 }, { 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 0 }, { 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 15 }, { 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 '00000371F07B30000400000000000000000000000001600000003060 0000000000005801F400001E00000000000C0CE19F0633DEB70C1400A80326F26C0482882D2132 A009D820BE7C988E6EA2C4B9BB973828ECC013D8E82790C0A00E00000000000800200000000000 100040000000000000'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 "decyl 2-[3-methyl-2-[(2-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate;chlori de" }, { 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-[3-methyl-2-[(2-methylphenoxy)methyl]-1-benzimidazol-3-i umyl]acetic acid decyl ester;chloride" }, { 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 "decyl 2-[3-methyl-2-[(2-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate;chlori de" }, { 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 "decyl 2-[3-methyl-2-[(2-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]acetate;chlori de" }, { 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 "decyl 2-[3-methyl-2-[(2-methylphenoxy)methyl]benzimidazol-3-ium-1-yl]ethanoate;chlo ride" }, { 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-[3-methyl-2-[(2-methylphenoxy)methyl]benzimidazol-3-ium- 1-yl]acetic acid decyl ester;chloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H39N2O3.ClH/c1-4-5-6-7-8-9-10-15-20-32-28(31)2 1-30-25-18-13-12-17-24(25)29(3)27(30)22-33-26-19-14-11-16-23(26)2;/h11-14,16-1 9H,4-10,15,20-22H2,1-3H3;1H/q+1;/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HBGGXKCNMVJMIB-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "486.2649208" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H39ClN2O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "487.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCOC(=O)CN1C2=CC=CC=C2[N+](=C1COC3=CC=CC=C3C)C.[Cl -]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCOC(=O)CN1C2=CC=CC=C2[N+](=C1COC3=CC=CC=C3C)C.[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 { 443, 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 "486.2649208" } }, count { heavy-atom 34, 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 } } }