PC-Compound ::= { id { id cid 57656 }, 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 { cl, o, n, n, n, 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 }, charge { { aid 1, value -1 }, { aid 3, value 1 } } }, bonds { aid1 { 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24 }, aid2 { 13, 6, 7, 8, 25, 9, 12, 13, 17, 23, 9, 26, 27, 10, 28, 29, 11, 30, 31, 32, 33, 35, 36, 37, 34, 38, 39, 14, 40, 41, 15, 16, 17, 18, 19, 20, 42, 43, 21, 44, 22, 45, 23, 46, 24, 47, 24, 48, 49, 50 }, order { double, single, single, single, single, 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, double, double, single, double, single, single, single, single, double, single, single, single, double, 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 { { 3318, 10, -3 }, { 5369, 10, -4 }, { 48671, 10, -4 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 43671, 10, -4 }, { 3135, 10, -3 }, { 65991, 10, -4 }, { 48671, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 51771, 10, -4 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 53346, 10, -4 }, { 61316, 10, -4 }, { 38921, 10, -4 }, { 38921, 10, -4 }, { 27365, 10, -4 }, { 35335, 10, -4 }, { 43301, 10, -4 }, { 69091, 10, -4 }, { 7136, 10, -3 }, { 62891, 10, -4 }, { 51771, 10, -4 }, { 5404, 10, -3 }, { 20569, 10, -4 }, { 16584, 10, -4 }, { 4001, 10, -3 }, { 25981, 10, -4 }, { 0, 10, 0 }, { 28059, 10, -4 }, { 5404, 10, -3 }, { 0, 10, 0 }, { 28059, 10, -4 }, { 5404, 10, -3 }, { 1403, 10, -3 } }, y { { 0, 10, 0 }, { 662, 10, -2 }, { 612, 10, -2 }, { 662, 10, -2 }, { 962, 10, -2 }, { 662, 10, -2 }, { 562, 10, -2 }, { 5254, 10, -3 }, { 612, 10, -2 }, { 612, 10, -2 }, { 4388, 10, -3 }, { 762, 10, -2 }, { 612, 10, -2 }, { 812, 10, -2 }, { 512, 10, -2 }, { 762, 10, -2 }, { 912, 10, -2 }, { 462, 10, -2 }, { 462, 10, -2 }, { 812, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 912, 10, -2 }, { 312, 10, -2 }, { 66569, 10, -4 }, { 7095, 10, -3 }, { 7095, 10, -3 }, { 5145, 10, -3 }, { 5145, 10, -3 }, { 56525, 10, -4 }, { 48554, 10, -4 }, { 5645, 10, -3 }, { 5645, 10, -3 }, { 4078, 10, -3 }, { 55831, 10, -4 }, { 643, 10, -2 }, { 66569, 10, -4 }, { 3851, 10, -3 }, { 46979, 10, -4 }, { 82026, 10, -4 }, { 75123, 10, -4 }, { 7, 10, 0 }, { 943, 10, -2 }, { 493, 10, -2 }, { 493, 10, -2 }, { 781, 10, -2 }, { 331, 10, -2 }, { 331, 10, -2 }, { 943, 10, -2 }, { 25, 10, -1 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 14, 14, 15, 15, 16, 18, 19, 20, 21, 22 }, aid2 { 17, 23, 16, 17, 18, 19, 20, 21, 22, 23, 24, 24 } } } } } }, 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 { 338, 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 3 }, { 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 1 }, { 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 8 }, { 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 '00000371E07B20000400000000000000000000000000000000003C4000 00000000000001C000001E00100000000C00C19A043E8093C81000A80231775400828020350220 08D8A13864D80860F2C0D591942108609600C8C9871888008E0000000000000000000000000000 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-[benzoyl(3-pyridylmethyl)amino]ethyl-diethyl-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-[benzoyl(3-pyridinylmethyl)amino]ethyl-diethylammonium;chl oride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[benzoyl(pyridin-3-ylmethyl)amino]ethyl-diethylazanium;chl oride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "diethyl-[2-[phenylcarbonyl(pyridin-3-ylmethyl)amino]ethyl]az anium;chloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[benzoyl(3-pyridylmethyl)amino]ethyl-diethyl-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/C19H25N3O.ClH/c1-3-21(4-2)13-14-22(16-17-9-8-12-20- 15-17)19(23)18-10-6-5-7-11-18;/h5-12,15H,3-4,13-14,16H2,1-2H3;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "FZVJSPRCEOXJDG-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 { 34717644, 10, -5 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C19H26ClN3O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 34788224, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC[NH+](CC)CCN(CC1=CN=CC=C1)C(=O)C2=CC=CC=C2.[Cl-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC[NH+](CC)CCN(CC1=CN=CC=C1)C(=O)C2=CC=CC=C2.[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 { 376, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 34717644, 10, -5 } } }, count { heavy-atom 24, 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 } }