PC-Compounds ::= { { id { id cid 160944 }, 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 }, element { br, o, o, n, 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, 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, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 13, 22, 13, 5, 9, 10, 11, 6, 13, 26, 7, 27, 28, 8, 29, 30, 12, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 14, 42, 43, 15, 44, 45, 16, 46, 47, 17, 48, 49, 18, 50, 51, 19, 52, 53, 20, 54, 55, 21, 56, 57, 23, 58, 59, 24, 60, 61, 25, 62, 63, 64, 65, 66, 67, 68, 69 }, 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, 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 } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 13, below 26, 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 }, conformers { { x { { 108681, 10, -4 }, { 48671, 10, -4 }, { 57331, 10, -4 }, { 74651, 10, -4 }, { 65991, 10, -4 }, { 65991, 10, -4 }, { 57331, 10, -4 }, { 57331, 10, -4 }, { 83312, 10, -4 }, { 79651, 10, -4 }, { 69651, 10, -4 }, { 48671, 10, -4 }, { 57331, 10, -4 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 4001, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 5369, 10, -4 }, { 7136, 10, -3 }, { 68112, 10, -4 }, { 72097, 10, -4 }, { 5521, 10, -3 }, { 51225, 10, -4 }, { 59451, 10, -4 }, { 63437, 10, -4 }, { 86412, 10, -4 }, { 88681, 10, -4 }, { 80212, 10, -4 }, { 74282, 10, -4 }, { 82751, 10, -4 }, { 85021, 10, -4 }, { 75021, 10, -4 }, { 66551, 10, -4 }, { 64282, 10, -4 }, { 4655, 10, -3 }, { 42565, 10, -4 }, { 50791, 10, -4 }, { 54776, 10, -4 }, { 3789, 10, -3 }, { 33905, 10, -4 }, { 42131, 10, -4 }, { 46116, 10, -4 }, { 2923, 10, -3 }, { 25244, 10, -4 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 20569, 10, -4 }, { 16584, 10, -4 }, { 2481, 10, -3 }, { 28796, 10, -4 }, { 11909, 10, -4 }, { 7924, 10, -4 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 1615, 10, -3 }, { 20135, 10, -4 }, { 2825, 10, -3 }, { 25981, 10, -4 }, { 3445, 10, -3 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 } }, y { { 622, 10, -2 }, { 110369, 10, -4 }, { 125369, 10, -4 }, { 115369, 10, -4 }, { 110369, 10, -4 }, { 100369, 10, -4 }, { 95369, 10, -4 }, { 85369, 10, -4 }, { 120369, 10, -4 }, { 106709, 10, -4 }, { 12403, 10, -3 }, { 80369, 10, -4 }, { 115369, 10, -4 }, { 70369, 10, -4 }, { 65369, 10, -4 }, { 55369, 10, -4 }, { 50369, 10, -4 }, { 40369, 10, -4 }, { 35369, 10, -4 }, { 25369, 10, -4 }, { 20369, 10, -4 }, { 115369, 10, -4 }, { 10369, 10, -4 }, { 110369, 10, -4 }, { 5369, 10, -4 }, { 107269, 10, -4 }, { 94543, 10, -4 }, { 101446, 10, -4 }, { 101195, 10, -4 }, { 94293, 10, -4 }, { 79543, 10, -4 }, { 86446, 10, -4 }, { 115, 10, -1 }, { 123469, 10, -4 }, { 125739, 10, -4 }, { 103609, 10, -4 }, { 10134, 10, -3 }, { 109809, 10, -4 }, { 12713, 10, -3 }, { 129399, 10, -4 }, { 12093, 10, -3 }, { 86195, 10, -4 }, { 79293, 10, -4 }, { 64543, 10, -4 }, { 71446, 10, -4 }, { 71195, 10, -4 }, { 64293, 10, -4 }, { 49543, 10, -4 }, { 56446, 10, -4 }, { 56195, 10, -4 }, { 49293, 10, -4 }, { 34543, 10, -4 }, { 41446, 10, -4 }, { 41195, 10, -4 }, { 34293, 10, -4 }, { 19543, 10, -4 }, { 26446, 10, -4 }, { 26196, 10, -4 }, { 19293, 10, -4 }, { 120119, 10, -4 }, { 120119, 10, -4 }, { 4543, 10, -4 }, { 11446, 10, -4 }, { 115739, 10, -4 }, { 107269, 10, -4 }, { 105, 10, -1 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 } }, style { annotation { wavy }, aid1 { 5 }, aid2 { 6 } } } } } }, 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 { 297, 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 17 }, { 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 '00000371F07A30000010000000000000000000000000000000000000 00000000000000000000001E00000000000828E180060208030004000800009008000000000000 0000000188000002001200802007000004000010000198C8A08000000000000000000000000000 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 "1-ethoxycarbonylpentadecyl(trimethyl)ammonium;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 "(1-ethoxy-1-oxohexadecan-2-yl)-trimethylammonium;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 "(1-ethoxy-1-oxohexadecan-2-yl)-trimethylazanium;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 "(1-ethoxy-1-oxohexadecan-2-yl)-trimethylazanium;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 "(1-ethoxy-1-oxidanylidene-hexadecan-2-yl)-trimethyl-azaniu m;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 "1-carbethoxypentadecyl(trimethyl)ammonium;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/C21H44NO2.BrH/c1-6-8-9-10-11-12-13-14-15-16-17-18 -19-20(22(3,4)5)21(23)24-7-2;/h20H,6-19H2,1-5H3;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 "FXQJFHYFOGHZTB-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 "421.25554" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H44BrNO2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "422.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCCCCC(C(=O)OCC)[N+](C)(C)C.[Br-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCCCCCCCCC(C(=O)OCC)[N+](C)(C)C.[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 { 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 "421.25554" } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }