PC-Compound ::= { id { id cid 6078 }, 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 }, element { cl, o, o, n, n, n, 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 }, charge { { aid 1, value -1 }, { aid 4, value 1 } } }, bonds { aid1 { 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 18, 20, 13, 7, 8, 9, 27, 10, 13, 42, 17, 18, 10, 28, 29, 11, 32, 33, 12, 30, 31, 34, 35, 39, 40, 41, 36, 37, 38, 14, 15, 16, 17, 21, 18, 43, 23, 20, 22, 44, 45, 46, 47, 24, 48, 26, 49, 50, 25, 51, 25, 52, 53, 54, 55, 56 }, order { single, single, 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, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, 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, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 92188, 10, -4 }, { 2269, 10, -3 }, { 48671, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 1269, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 769, 10, -3 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 5761, 10, -3 }, { 1403, 10, -3 }, { 5761, 10, -3 }, { 66671, 10, -4 }, { 66671, 10, -4 }, { 5369, 10, -4 }, { 2889, 10, -3 }, { 20569, 10, -4 }, { 16584, 10, -4 }, { 6864, 10, -4 }, { 13766, 10, -4 }, { 2481, 10, -3 }, { 28796, 10, -4 }, { 33471, 10, -4 }, { 37456, 10, -4 }, { 13059, 10, -4 }, { 459, 10, -3 }, { 2321, 10, -4 }, { 1093, 10, -3 }, { 866, 10, -3 }, { 1713, 10, -3 }, { 25981, 10, -4 }, { 25981, 10, -4 }, { 7924, 10, -4 }, { 11909, 10, -4 }, { 28796, 10, -4 }, { 2481, 10, -3 }, { 57538, 10, -4 }, { 20135, 10, -4 }, { 1615, 10, -3 }, { 57538, 10, -4 }, { 72028, 10, -4 }, { 72028, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 } }, y { { 55349, 10, -4 }, { 80369, 10, -4 }, { 45369, 10, -4 }, { 20369, 10, -4 }, { 45369, 10, -4 }, { 80369, 10, -4 }, { 30369, 10, -4 }, { 10369, 10, -4 }, { 20369, 10, -4 }, { 35369, 10, -4 }, { 5369, 10, -4 }, { 2903, 10, -3 }, { 50369, 10, -4 }, { 60369, 10, -4 }, { 65369, 10, -4 }, { 65369, 10, -4 }, { 75369, 10, -4 }, { 75369, 10, -4 }, { 95369, 10, -4 }, { 90369, 10, -4 }, { 60023, 10, -4 }, { 105369, 10, -4 }, { 80716, 10, -4 }, { 65161, 10, -4 }, { 75578, 10, -4 }, { 110369, 10, -4 }, { 20369, 10, -4 }, { 36196, 10, -4 }, { 29293, 10, -4 }, { 18249, 10, -4 }, { 14264, 10, -4 }, { 4543, 10, -4 }, { 11446, 10, -4 }, { 29543, 10, -4 }, { 36446, 10, -4 }, { 3213, 10, -3 }, { 34399, 10, -4 }, { 2593, 10, -3 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 48469, 10, -4 }, { 62269, 10, -4 }, { 96446, 10, -4 }, { 89543, 10, -4 }, { 89293, 10, -4 }, { 96195, 10, -4 }, { 53823, 10, -4 }, { 104293, 10, -4 }, { 111195, 10, -4 }, { 86916, 10, -4 }, { 6204, 10, -3 }, { 78698, 10, -4 }, { 115739, 10, -4 }, { 113469, 10, -4 }, { 105, 10, -1 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 14, 14, 15, 15, 16, 17, 21, 23, 24 }, aid2 { 17, 18, 15, 16, 17, 21, 18, 23, 24, 25, 25 } } } } } }, 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 { 387, 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 10 }, { 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 '00000371E07B30000400000000000000000000000000000000003C4000 000000000000B1F000001E00100000000C08E19E0632C4F3C81400A80325725400828820252220 0898A13E6CD80C66F2C4B59B9E3928E4D611C8E987BED8E18E8000000000020000000000000004 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-[(2-butoxyquinoline-4-carbonyl)amino]ethyl-diethyl-ammoniu m;chloride" }, { 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-[[(2-butoxy-4-quinolinyl)-oxomethyl]amino]ethyl-diethylamm onium;chloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[(2-butoxyquinoline-4-carbonyl)amino]ethyl-diethylazanium; chloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[(2-butoxyquinolin-4-yl)carbonylamino]ethyl-diethyl-azaniu m;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-[(2-butoxyquinoline-4-carbonyl)amino]ethyl-diethyl-ammoniu m;chloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C20H29N3O2.ClH/c1-4-7-14-25-19-15-17(16-10-8-9-11-1 8(16)22-19)20(24)21-12-13-23(5-2)6-3;/h8-11,15H,4-7,12-14H2,1-3H3,(H,21,24);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "IVHBBMHQKZBJEU-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 { 379202655, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C20H30ClN3O2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3799241, 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=NC2=CC=CC=C2C(=C1)C(=O)NCC[NH+](CC)CC.[Cl-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCC[NH+](CC)CC.[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 { 557, 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 { 379202655, 10, -6 } } }, count { heavy-atom 26, 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 } }