PC-Compound ::= { id { id cid 54945 }, 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 }, element { br, cl, o, o, o, n, 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 2, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 19, 15, 17, 22, 18, 23, 8, 9, 12, 26, 13, 15, 41, 10, 13, 27, 11, 28, 29, 11, 30, 31, 32, 33, 14, 34, 35, 36, 37, 38, 39, 40, 16, 17, 18, 19, 20, 21, 21, 42, 43, 24, 44, 45, 25, 46, 47, 48, 49, 50, 51, 52, 53 }, order { 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, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 10, bottom 13, below 27, parity clockwise, 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 }, conformers { { x { { 4769, 10, -3 }, { 0, 10, 0 }, { 5635, 10, -3 }, { 4769, 10, -3 }, { 82331, 10, -4 }, { 83376, 10, -4 }, { 73671, 10, -4 }, { 82331, 10, -4 }, { 93158, 10, -4 }, { 91466, 10, -4 }, { 98158, 10, -4 }, { 81297, 10, -4 }, { 73671, 10, -4 }, { 88728, 10, -4 }, { 6501, 10, -3 }, { 6501, 10, -3 }, { 5635, 10, -3 }, { 73671, 10, -4 }, { 5635, 10, -3 }, { 73671, 10, -4 }, { 6501, 10, -3 }, { 3903, 10, -3 }, { 90991, 10, -4 }, { 30369, 10, -4 }, { 99651, 10, -4 }, { 7721, 10, -3 }, { 77131, 10, -4 }, { 98822, 10, -4 }, { 91242, 10, -4 }, { 88366, 10, -4 }, { 96482, 10, -4 }, { 102306, 10, -4 }, { 103174, 10, -4 }, { 78012, 10, -4 }, { 75548, 10, -4 }, { 7155, 10, -3 }, { 67565, 10, -4 }, { 92877, 10, -4 }, { 93336, 10, -4 }, { 8458, 10, -3 }, { 7904, 10, -3 }, { 7904, 10, -3 }, { 6501, 10, -3 }, { 35044, 10, -4 }, { 43015, 10, -4 }, { 87006, 10, -4 }, { 94976, 10, -4 }, { 33469, 10, -4 }, { 25, 10, -1 }, { 27269, 10, -4 }, { 102751, 10, -4 }, { 105021, 10, -4 }, { 96551, 10, -4 } }, y { { 62, 10, -2 }, { 41113, 10, -4 }, { 412, 10, -2 }, { 262, 10, -2 }, { 262, 10, -2 }, { 66145, 10, -4 }, { 412, 10, -2 }, { 562, 10, -2 }, { 68224, 10, -4 }, { 52133, 10, -4 }, { 59564, 10, -4 }, { 75927, 10, -4 }, { 512, 10, -2 }, { 82618, 10, -4 }, { 362, 10, -2 }, { 262, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 262, 10, -2 }, { 262, 10, -2 }, { 66793, 10, -4 }, { 59577, 10, -4 }, { 70746, 10, -4 }, { 74121, 10, -4 }, { 46763, 10, -4 }, { 48488, 10, -4 }, { 54957, 10, -4 }, { 63208, 10, -4 }, { 81185, 10, -4 }, { 73604, 10, -4 }, { 57026, 10, -4 }, { 50123, 10, -4 }, { 7801, 10, -3 }, { 86767, 10, -4 }, { 87226, 10, -4 }, { 381, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 1645, 10, -3 }, { 1645, 10, -3 }, { 1645, 10, -3 }, { 1645, 10, -3 }, { 31569, 10, -4 }, { 293, 10, -2 }, { 20831, 10, -4 }, { 20831, 10, -4 }, { 293, 10, -2 }, { 31569, 10, -4 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 16, 16, 17, 18, 19, 20 }, aid2 { 13, 17, 18, 19, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 397, 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 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 '00000371E07B3000041000000000000000000000000160000000300000 000000000000010000001E0050000001AC2CE19806320683C00400880221521000820800242004 0888810E0CE80C673684B41B963968E7F61588AB1798E82C8E0010001800080400002000300010 0800000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-bromo-2,6-diethoxy-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]m ethyl]benzamide;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 "3-bromo-2,6-diethoxy-N-[[(2S)-1-ethyl-2-pyrrolidin-1-iumyl]m ethyl]benzamide;chloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-bromo-2,6-diethoxy-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]m ethyl]benzamide;chloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-bromanyl-2,6-diethoxy-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-y l]methyl]benzamide;chloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "3-bromo-2,6-diethoxy-N-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]m ethyl]benzamide;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/C18H27BrN2O3.ClH/c1-4-21-11-7-8-13(21)12-20-18(22)1 6-15(23-5-2)10-9-14(19)17(16)24-6-3;/h9-10,13H,4-8,11-12H2,1-3H3,(H,20,22);1H/ t13-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "SDFPILKXAAHRFN-ZOWNYOTGSA-N" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 434097183, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C18H28BrClN2O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 43578352, 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+]1CCCC1CNC(=O)C2=C(C=CC(=C2OCC)Br)OCC.[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+]1CCC[C@H]1CNC(=O)C2=C(C=CC(=C2OCC)Br)OCC.[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 { 434097183, 10, -6 } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers 2 } }