PC-Compounds ::= { { id { id cid 16192732 }, 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 }, element { i, o, o, n, 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 }, charge { { aid 1, value -1 }, { aid 4, value 1 } } }, bonds { aid1 { 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 22, 22, 22 }, aid2 { 12, 13, 12, 5, 6, 10, 11, 7, 23, 24, 8, 25, 26, 9, 27, 28, 9, 29, 30, 31, 32, 12, 33, 34, 35, 36, 37, 14, 38, 39, 15, 40, 41, 16, 42, 43, 17, 18, 20, 44, 21, 45, 20, 21, 22, 46, 47, 48, 49, 50 }, order { 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, double, single, single, single, double, 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 }, conformers { { x { { 105966, 10, -4 }, { 512, 10, -2 }, { 512, 10, -2 }, { 712, 10, -2 }, { 6254, 10, -3 }, { 7986, 10, -3 }, { 6254, 10, -3 }, { 7986, 10, -3 }, { 712, 10, -2 }, { 662, 10, -2 }, { 762, 10, -2 }, { 562, 10, -2 }, { 412, 10, -2 }, { 362, 10, -2 }, { 262, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 262, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 212, 10, -2 }, { 62, 10, -2 }, { 56434, 10, -4 }, { 60419, 10, -4 }, { 81981, 10, -4 }, { 85966, 10, -4 }, { 60419, 10, -4 }, { 56434, 10, -4 }, { 85966, 10, -4 }, { 81981, 10, -4 }, { 75185, 10, -4 }, { 67215, 10, -4 }, { 65123, 10, -4 }, { 72026, 10, -4 }, { 70831, 10, -4 }, { 793, 10, -2 }, { 81569, 10, -4 }, { 42277, 10, -4 }, { 35374, 10, -4 }, { 35123, 10, -4 }, { 42026, 10, -4 }, { 27277, 10, -4 }, { 20374, 10, -4 }, { 81, 10, -2 }, { 324, 10, -2 }, { 0, 10, 0 }, { 243, 10, -2 }, { 831, 10, -4 }, { 31, 10, -2 }, { 11569, 10, -4 } }, y { { 4287, 10, -3 }, { 48671, 10, -4 }, { 65991, 10, -4 }, { 65991, 10, -4 }, { 70991, 10, -4 }, { 70991, 10, -4 }, { 80991, 10, -4 }, { 80991, 10, -4 }, { 85991, 10, -4 }, { 57331, 10, -4 }, { 57331, 10, -4 }, { 57331, 10, -4 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 72068, 10, -4 }, { 65165, 10, -4 }, { 65165, 10, -4 }, { 72068, 10, -4 }, { 86817, 10, -4 }, { 79914, 10, -4 }, { 79914, 10, -4 }, { 86817, 10, -4 }, { 90741, 10, -4 }, { 90741, 10, -4 }, { 51225, 10, -4 }, { 5521, 10, -3 }, { 54231, 10, -4 }, { 51962, 10, -4 }, { 60431, 10, -4 }, { 54776, 10, -4 }, { 50791, 10, -4 }, { 33905, 10, -4 }, { 3789, 10, -3 }, { 46116, 10, -4 }, { 42131, 10, -4 }, { 3672, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 866, 10, -3 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 16, 17, 18, 19, 19 }, aid2 { 17, 18, 20, 21, 20, 21 } } } } } }, 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 { 315, 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 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 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 "2021.10.14" }, value binary '00000371E07A30000002000000000000000000000000000000003C40 00000000000000010000001E00000000000C00E19806320883000400880220D208000200002000 000888008800880A202280913087200024800098880790C0E00E40000000000000008000000000 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 "3-(p-tolyl)propyl 2-(1-methylpiperidin-1-ium-1-yl)acetate;iodide" }, { 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-(1-methyl-1-piperidin-1-iumyl)acetic acid 3-(4-methylphenyl)propyl ester;iodide" }, { 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 "3-(4-methylphenyl)propyl 2-(1-methylpiperidin-1-ium-1-yl)acetate;iodide" }, { 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 "3-(4-methylphenyl)propyl 2-(1-methylpiperidin-1-ium-1-yl)acetate;iodide" }, { 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 "3-(4-methylphenyl)propyl 2-(1-methylpiperidin-1-ium-1-yl)ethanoate;iodide" }, { 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-(1-methylpiperidin-1-ium-1-yl)acetic acid 3-(p-tolyl)propyl ester;iodide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H28NO2.HI/c1-16-8-10-17(11-9-16)7-6-14-21-18(2 0)15-19(2)12-4-3-5-13-19;/h8-11H,3-7,12-15H2,1-2H3;1H/q+1;/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UIGAOGBWTXOVEK-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 "417.11648" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H28INO2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "417.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)CCCOC(=O)C[N+]2(CCCCC2)C.[I-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)CCCOC(=O)C[N+]2(CCCCC2)C.[I-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 263, 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 "417.11648" } }, count { heavy-atom 22, 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 } } }