PC-Compound ::= { id { id cid 20280 }, 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 }, element { o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 4, value 1 } } }, bonds { aid1 { 1, 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, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 21, 21, 21, 23, 23, 23, 24, 24, 24 }, aid2 { 20, 20, 22, 6, 8, 9, 10, 11, 22, 55, 7, 25, 26, 11, 27, 28, 20, 29, 30, 34, 35, 36, 31, 32, 33, 37, 38, 13, 14, 39, 40, 15, 41, 42, 16, 43, 44, 17, 45, 46, 18, 47, 48, 19, 49, 50, 21, 51, 52, 22, 53, 54, 23, 56, 57, 24, 58, 59, 60, 61, 62 }, order { single, double, 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 } }, 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 }, conformers { { x { { 184545, 10, -4 }, { 175885, 10, -4 }, { 115263, 10, -4 }, { 158564, 10, -4 }, { 123923, 10, -4 }, { 149904, 10, -4 }, { 141244, 10, -4 }, { 167224, 10, -4 }, { 153564, 10, -4 }, { 163564, 10, -4 }, { 132583, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 106603, 10, -4 }, { 175885, 10, -4 }, { 3732, 10, -3 }, { 115263, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 145919, 10, -4 }, { 153889, 10, -4 }, { 145229, 10, -4 }, { 137258, 10, -4 }, { 17121, 10, -3 }, { 163239, 10, -4 }, { 158195, 10, -4 }, { 166664, 10, -4 }, { 168933, 10, -4 }, { 158933, 10, -4 }, { 150464, 10, -4 }, { 148195, 10, -4 }, { 128598, 10, -4 }, { 136569, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 93957, 10, -4 }, { 101928, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 110588, 10, -4 }, { 102617, 10, -4 }, { 123923, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { 817, 10, -3 }, { -683, 10, -3 }, { -1183, 10, -3 }, { 317, 10, -3 }, { 317, 10, -3 }, { -183, 10, -3 }, { 317, 10, -3 }, { 817, 10, -3 }, { 1183, 10, -3 }, { -549, 10, -3 }, { -183, 10, -3 }, { 317, 10, -3 }, { -183, 10, -3 }, { -183, 10, -3 }, { 317, 10, -3 }, { 317, 10, -3 }, { -183, 10, -3 }, { -183, 10, -3 }, { 317, 10, -3 }, { 317, 10, -3 }, { 317, 10, -3 }, { -183, 10, -3 }, { -183, 10, -3 }, { 317, 10, -3 }, { -658, 10, -3 }, { -658, 10, -3 }, { 7919, 10, -4 }, { 7919, 10, -4 }, { 12919, 10, -4 }, { 12919, 10, -4 }, { -859, 10, -3 }, { -1086, 10, -3 }, { -239, 10, -3 }, { 1493, 10, -3 }, { 172, 10, -2 }, { 873, 10, -3 }, { -658, 10, -3 }, { -658, 10, -3 }, { 7919, 10, -4 }, { 7919, 10, -4 }, { -658, 10, -3 }, { -658, 10, -3 }, { -658, 10, -3 }, { -658, 10, -3 }, { 7919, 10, -4 }, { 7919, 10, -4 }, { 7919, 10, -4 }, { 7919, 10, -4 }, { -658, 10, -3 }, { -658, 10, -3 }, { -658, 10, -3 }, { -658, 10, -3 }, { 7919, 10, -4 }, { 7919, 10, -4 }, { 937, 10, -3 }, { 7919, 10, -4 }, { 7919, 10, -4 }, { -658, 10, -3 }, { -658, 10, -3 }, { 8539, 10, -4 }, { 627, 10, -3 }, { -2199, 10, -4 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 338, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 15 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371F07B3000000000000000000000000000000000000000000000 000000000000000000001E00100000000800C18004020803C00000080001901800000000000000 00008188000002001200C020040000001600900001188880800000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-[3-(dodecanoylamino)propyl-dimethyl-ammonio]acetate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-[dimethyl-[3-(1-oxododecylamino)propyl]ammonio]acetate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-[3-(dodecanoylamino)propyl-dimethylazaniumyl]acetate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-[3-(dodecanoylamino)propyl-dimethyl-azaniumyl]ethanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-[3-(lauroylamino)propyl-dimethyl-ammonio]acetate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C19H38N2O3/c1-4-5-6-7-8-9-10-11-12-14-18(22)20-15-1 3-16-21(2,3)17-19(23)24/h4-17H2,1-3H3,(H-,20,22,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "MRUAUOIMASANKQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 54, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 342288243, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C19H38N2O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 34251662, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 692, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 342288243, 10, -6 } } }, 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 1, tautomers 2 } }