PC-Compound ::= { id { id cid 5353980 }, 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 }, element { s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27 }, aid2 { 2, 3, 7, 11, 24, 28, 42, 28, 17, 31, 9, 14, 34, 18, 17, 26, 12, 13, 15, 29, 16, 30, 15, 16, 32, 33, 19, 20, 22, 23, 35, 21, 36, 24, 28, 25, 37, 27, 38, 25, 39, 27, 40, 41 }, order { double, double, single, single, double, single, single, double, single, single, single, single, single, double, single, double, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 9, ltop -1, lbottom 8, right 18, rtop 20, rbottom 22, parity same, type planar } }, 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 }, conformers { { x { { 6001, 10, -3 }, { 7001, 10, -3 }, { 5001, 10, -3 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 3403, 10, -3 }, { 45981, 10, -4 }, { 7404, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 7404, 10, -3 }, { 6538, 10, -3 }, { 77331, 10, -4 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 9136, 10, -3 }, { 6538, 10, -3 }, { 77331, 10, -4 }, { 9136, 10, -3 }, { 2, 10, 0 } }, y { { 275, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { -575, 10, -2 }, { -425, 10, -2 }, { -575, 10, -2 }, { 375, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { 525, 10, -2 }, { 175, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 425, 10, -2 }, { -275, 10, -2 }, { 375, 10, -2 }, { -325, 10, -2 }, { -425, 10, -2 }, { -325, 10, -2 }, { 425, 10, -2 }, { -475, 10, -2 }, { -425, 10, -2 }, { 575, 10, -2 }, { 525, 10, -2 }, { -475, 10, -2 }, { 156, 10, -2 }, { 156, 10, -2 }, { 406, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { -156, 10, -2 }, { 313, 10, -2 }, { -294, 10, -2 }, { -294, 10, -2 }, { 394, 10, -2 }, { -456, 10, -2 }, { 637, 10, -2 }, { 556, 10, -2 }, { -456, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 12, 13, 14, 14, 17, 19, 23, 26 }, aid2 { 17, 26, 12, 13, 15, 16, 15, 16, 19, 23, 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 "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 804, 10, 0 } }, { 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 9 }, { 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 3 }, { 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 6 }, { 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 '00000371C07BB8004000000000000000000000000000000000003C4080 00000000000001C000001E04184800000C0CC1D2043DF9926A1202A803B6F76C70D28439310220 18D8393864D88824F6C8919184700864B802C8D9A7100000000004000000000000000800000000 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 "(3E)-6-oxo-3-[[4-(2-pyridylsulfamoyl)phenyl]hydrazono]cycloh exa-1,4-diene-1-carboxylic acid" }, { 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 "(3E)-6-oxo-3-[[4-(2-pyridinylsulfamoyl)phenyl]hydrazinyliden e]-1-cyclohexa-1,4-dienecarboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(3E)-6-oxo-3-[[4-(pyridin-2-ylsulfamoyl)phenyl]hydrazinylide ne]cyclohexa-1,4-diene-1-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(3E)-6-oxidanylidene-3-[[4-(pyridin-2-ylsulfamoyl)phenyl]hyd razinylidene]cyclohexa-1,4-diene-1-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(3E)-6-keto-3-[[4-(2-pyridylsulfamoyl)phenyl]hydrazono]cyclo hexa-1,4-diene-1-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C18H14N4O5S/c23-16-9-6-13(11-15(16)18(24)25)21-20-1 2-4-7-14(8-5-12)28(26,27)22-17-3-1-2-10-19-17/h1-11,20H,(H,19,22)(H,24,25)/b21 -13+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "OQANPHBRHBJGNZ-FYJGNVAPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 23, 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 { 398068491, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C18H14N4O5S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 39839256, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N/N=C/3\C=CC(=O)C(=C3)C( =O)O" }, { 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 { 146, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 398068491, 10, -6 } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 10 } }