PC-Compound ::= { id { id cid 50050 }, 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 }, element { cl, o, o, o, n, n, 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 }, charge { { aid 1, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 18, 19, 19, 20, 20, 21 }, aid2 { 8, 17, 13, 14, 17, 7, 9, 10, 22, 15, 17, 43, 8, 23, 24, 25, 26, 30, 31, 32, 27, 28, 29, 12, 13, 33, 34, 16, 35, 36, 37, 38, 18, 19, 18, 20, 39, 40, 41, 42, 21, 44, 21, 45, 46 }, order { 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, double, double, 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 }, conformers { { x { { 100021, 10, -4 }, { 48671, 10, -4 }, { 2269, 10, -3 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 57331, 10, -4 }, { 74651, 10, -4 }, { 60991, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 5369, 10, -4 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 48671, 10, -4 }, { 69091, 10, -4 }, { 5521, 10, -3 }, { 51225, 10, -4 }, { 59451, 10, -4 }, { 63437, 10, -4 }, { 6636, 10, -3 }, { 57891, 10, -4 }, { 55622, 10, -4 }, { 77751, 10, -4 }, { 80021, 10, -4 }, { 71551, 10, -4 }, { 11909, 10, -4 }, { 7924, 10, -4 }, { 1615, 10, -3 }, { 20135, 10, -4 }, { 2481, 10, -3 }, { 28796, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 25981, 10, -4 }, { 34641, 10, -4 }, { 4001, 10, -3 }, { 5404, 10, -3 }, { 5404, 10, -3 } }, y { { 547, 10, -2 }, { 80369, 10, -4 }, { 35369, 10, -4 }, { 65369, 10, -4 }, { 100369, 10, -4 }, { 65369, 10, -4 }, { 95369, 10, -4 }, { 85369, 10, -4 }, { 105369, 10, -4 }, { 10903, 10, -3 }, { 20369, 10, -4 }, { 10369, 10, -4 }, { 25369, 10, -4 }, { 40369, 10, -4 }, { 55369, 10, -4 }, { 5369, 10, -4 }, { 70369, 10, -4 }, { 50369, 10, -4 }, { 35369, 10, -4 }, { 50369, 10, -4 }, { 40369, 10, -4 }, { 95, 10, -1 }, { 101195, 10, -4 }, { 94293, 10, -4 }, { 79543, 10, -4 }, { 86446, 10, -4 }, { 11213, 10, -3 }, { 114399, 10, -4 }, { 10593, 10, -3 }, { 1, 10, 1 }, { 108469, 10, -4 }, { 110739, 10, -4 }, { 26195, 10, -4 }, { 19293, 10, -4 }, { 4543, 10, -4 }, { 11446, 10, -4 }, { 19543, 10, -4 }, { 26446, 10, -4 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 53469, 10, -4 }, { 68469, 10, -4 }, { 29169, 10, -4 }, { 53469, 10, -4 }, { 37269, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 15, 19, 20 }, aid2 { 18, 19, 18, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 272, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E0733000040000000000000000000000000000000000300000 000000000000010000001E0010000000080CE1900632CE83C00400880024425800820800212200 0888800E6C890E2622C4B19B8F3828E6D41958E807905003000000000200000000000000040000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[(3-butoxyphenyl)carbamoyloxy]ethyl-dimethyl-ammonium;chlo ride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[(3-butoxyanilino)-oxomethoxy]ethyl-dimethylammonium;chlor ide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[(3-butoxyphenyl)carbamoyloxy]ethyl-dimethylazanium;chlori de" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[(3-butoxyphenyl)carbamoyloxy]ethyl-dimethyl-azanium;chlor ide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[(3-butoxyphenyl)carbamoyloxy]ethyl-dimethyl-ammonium;chlo ride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C15H24N2O3.ClH/c1-4-5-10-19-14-8-6-7-13(12-14)16-15 (18)20-11-9-17(2)3;/h6-8,12H,4-5,9-11H2,1-3H3,(H,16,18);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "FIPSGDPLDKHQCL-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 31615537, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C15H25ClN2O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3168236, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCCCOC1=CC=CC(=C1)NC(=O)OCC[NH+](C)C.[Cl-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCCCOC1=CC=CC(=C1)NC(=O)OCC[NH+](C)C.[Cl-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 52, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 31615537, 10, -5 } } }, count { heavy-atom 21, 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 2 } }