PC-Compound ::= { id { id cid 4843477 }, 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 { o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 30, 30, 30 }, aid2 { 19, 28, 30, 29, 28, 31, 22, 29, 51, 23, 29, 52, 24, 31, 54, 10, 11, 12, 13, 14, 15, 32, 39, 40, 36, 37, 38, 33, 34, 35, 17, 41, 18, 42, 17, 18, 19, 43, 44, 20, 21, 45, 46, 28, 47, 48, 23, 25, 26, 25, 27, 49, 27, 50, 53, 31, 55, 56 }, order { double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 { { 63301, 10, -4 }, { 97942, 10, -4 }, { 175202, 10, -4 }, { 89282, 10, -4 }, { 115263, 10, -4 }, { 159366, 10, -4 }, { 159366, 10, -4 }, { 123923, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 149904, 10, -4 }, { 149904, 10, -4 }, { 132583, 10, -4 }, { 141244, 10, -4 }, { 141244, 10, -4 }, { 132583, 10, -4 }, { 89282, 10, -4 }, { 165202, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 231, 10, -2 }, { 3903, 10, -3 }, { 3676, 10, -3 }, { 28291, 10, -4 }, { 18291, 10, -4 }, { 2056, 10, -3 }, { 2903, 10, -3 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 141244, 10, -4 }, { 141244, 10, -4 }, { 161292, 10, -4 }, { 161292, 10, -4 }, { 127214, 10, -4 }, { 123923, 10, -4 }, { 110588, 10, -4 }, { 102617, 10, -4 } }, y { { -1486, 10, -3 }, { -486, 10, -3 }, { -986, 10, -3 }, { 1014, 10, -3 }, { -1486, 10, -3 }, { -1813, 10, -4 }, { -17907, 10, -4 }, { 14, 10, -3 }, { 1514, 10, -3 }, { 1014, 10, -3 }, { 2014, 10, -3 }, { 648, 10, -3 }, { 238, 10, -2 }, { 14, 10, -3 }, { 1514, 10, -3 }, { 14, 10, -3 }, { -486, 10, -3 }, { 1014, 10, -3 }, { -486, 10, -3 }, { 14, 10, -3 }, { -486, 10, -3 }, { -486, 10, -3 }, { -1486, 10, -3 }, { -486, 10, -3 }, { 14, 10, -3 }, { -1986, 10, -3 }, { -1486, 10, -3 }, { 14, 10, -3 }, { -986, 10, -3 }, { 14, 10, -3 }, { -486, 10, -3 }, { 2551, 10, -3 }, { 207, 10, -2 }, { 2917, 10, -3 }, { 269, 10, -2 }, { 958, 10, -3 }, { 1111, 10, -4 }, { 338, 10, -3 }, { 2324, 10, -3 }, { 14771, 10, -4 }, { -296, 10, -3 }, { 2134, 10, -3 }, { -1106, 10, -3 }, { 1324, 10, -3 }, { 489, 10, -3 }, { 489, 10, -3 }, { -9609, 10, -4 }, { -9609, 10, -4 }, { 634, 10, -3 }, { -2606, 10, -3 }, { 4081, 10, -4 }, { -238, 10, -2 }, { -1796, 10, -3 }, { 634, 10, -3 }, { 489, 10, -3 }, { 489, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 10, 10, 14, 15, 16, 16, 22, 22, 23, 24, 24, 26 }, aid2 { 22, 29, 23, 29, 14, 15, 17, 18, 17, 18, 23, 25, 26, 25, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 694, 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 5 }, { 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 3 }, { 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 9 }, { 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 '00000371E07B3800000000000000000000000000000160000000306000 000000000058014000001E00100000000E0CA1980233C882C004008802A5D25802820000250200 0888014074C88A6032C0D5D59721086C9402D8C9A79BC8F08FC000800004000020800100000800 0040000000000000'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-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-(4-tert-butylphenyl)-4-oxo-butanoate" }, { 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 "4-(4-tert-butylphenyl)-4-oxobutanoic acid [2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 4-(4-tert-butylphenyl)-4-oxobutanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "[2-oxidanylidene-2-[(2-oxidanylidene-1,3-dihydrobenzimidazol -5-yl)amino]ethyl] 4-(4-tert-butylphenyl)-4-oxidanylidene-butanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "4-(4-tert-butylphenyl)-4-keto-butyric acid [2-keto-2-[(2-keto-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C23H25N3O5/c1-23(2,3)15-6-4-14(5-7-15)19(27)10-11-2 1(29)31-13-20(28)24-16-8-9-17-18(12-16)26-22(30)25-17/h4-9,12H,10-11,13H2,1-3H 3,(H,24,28)(H2,25,26,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "UMDODKYLTQTMHM-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 { 26, 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 { 423179421, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C23H25N3O5" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 4234617, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(C)(C)C1=CC=C(C=C1)C(=O)CCC(=O)OCC(=O)NC2=CC3=C(C=C2)NC(=O )N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC(C)(C)C1=CC=C(C=C1)C(=O)CCC(=O)OCC(=O)NC2=CC3=C(C=C2)NC(=O )N3" }, { 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 { 114, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 423179421, 10, -6 } } }, count { heavy-atom 31, 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 18 } }