PC-Compound ::= { id { id cid 240364 }, 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 }, element { s, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 12, 13, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 2, 3, 8, 10, 16, 15, 10, 12, 13, 11, 15, 16, 14, 25, 11, 12, 11, 24, 26, 27, 28, 17, 18, 20, 19, 21, 29, 22, 30, 33, 34, 35, 31, 32, 36, 23, 37, 23, 38, 39 }, order { double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 3732, 10, -3 }, { 3232, 10, -3 }, { 4232, 10, -3 }, { 27463, 10, -4 }, { 60409, 10, -4 }, { 55116, 10, -4 }, { 43936, 10, -4 }, { 2866, 10, -3 }, { 56808, 10, -4 }, { 45981, 10, -4 }, { 47026, 10, -4 }, { 61808, 10, -4 }, { 57195, 10, -4 }, { 2866, 10, -3 }, { 50627, 10, -4 }, { 34154, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 31064, 10, -4 }, { 47537, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 67974, 10, -4 }, { 23291, 10, -4 }, { 51131, 10, -4 }, { 58484, 10, -4 }, { 6326, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 53434, 10, -4 }, { 45621, 10, -4 }, { 36961, 10, -4 }, { 29148, 10, -4 }, { 25168, 10, -4 }, { 4164, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 } }, y { { -3199, 10, -4 }, { 5461, 10, -4 }, { -11859, 10, -4 }, { 15905, 10, -4 }, { 26609, 10, -4 }, { -2266, 10, -4 }, { 21257, 10, -4 }, { -8199, 10, -4 }, { 13825, 10, -4 }, { 1801, 10, -4 }, { 11746, 10, -4 }, { 5165, 10, -4 }, { -12048, 10, -4 }, { -18199, 10, -4 }, { 28688, 10, -4 }, { 23336, 10, -4 }, { -23199, 10, -4 }, { -23199, 10, -4 }, { 32847, 10, -4 }, { 38199, 10, -4 }, { -33199, 10, -4 }, { -33199, 10, -4 }, { -38199, 10, -4 }, { 4517, 10, -4 }, { -5099, 10, -4 }, { -13337, 10, -4 }, { -18112, 10, -4 }, { -10759, 10, -4 }, { -20099, 10, -4 }, { -20099, 10, -4 }, { 40115, 10, -4 }, { 44095, 10, -4 }, { 34762, 10, -4 }, { 38743, 10, -4 }, { 30931, 10, -4 }, { 36283, 10, -4 }, { -36299, 10, -4 }, { -36299, 10, -4 }, { -44399, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 9, 9, 10, 14, 14, 17, 18, 21, 22 }, aid2 { 10, 12, 11, 12, 11, 17, 18, 21, 22, 23, 23 } } } } } }, 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 "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 54, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E073B800400000000000000000000000000160000000300000 00000000000001C000001E0410400000080881D20437F1974C1002A80027737470CAD03D3112A0 09C80408748888682280999190200068952288C827100000000000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-acetyl-N-[1-methyl-5-(phenylsulfamoyl)imidazol-4-yl]acetam ide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-acetyl-N-[1-methyl-5-(phenylsulfamoyl)-4-imidazolyl]acetam ide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-acetyl-N-[1-methyl-5-(phenylsulfamoyl)imidazol-4-yl]acetam ide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-ethanoyl-N-[1-methyl-5-(phenylsulfamoyl)imidazol-4-yl]etha namide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-acetyl-N-[1-methyl-5-(phenylsulfamoyl)imidazol-4-yl]acetam ide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C14H16N4O4S/c1-10(19)18(11(2)20)13-14(17(3)9-15-13) 23(21,22)16-12-7-5-4-6-8-12/h4-9,16H,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "WVEHGISPCZSTLE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 3, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 336089226, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C14H16N4O4S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 33636624, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC(=O)N(C1=C(N(C=N1)C)S(=O)(=O)NC2=CC=CC=C2)C(=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC(=O)N(C1=C(N(C=N1)C)S(=O)(=O)NC2=CC=CC=C2)C(=O)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 11, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 336089226, 10, -6 } } }, count { heavy-atom 23, 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 1 } }