PC-Compound ::= { id { id cid 6388335 }, 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 }, element { s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 17, 17, 18, 18, 19, 19, 20, 22, 22, 23, 23, 24 }, aid2 { 9, 13, 19, 24, 16, 21, 36, 21, 8, 9, 25, 9, 16, 10, 11, 14, 26, 15, 27, 14, 15, 21, 16, 17, 28, 29, 18, 30, 20, 31, 20, 22, 32, 23, 33, 24, 34, 35 }, order { single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single } }, stereo { planar { left 13, ltop 1, lbottom 16, right 17, rtop 30, rbottom 18, parity opposite, type planar }, planar { left 18, ltop 17, lbottom 31, right 20, rtop 32, rbottom 19, parity opposite, 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 }, conformers { { x { { 38366, 10, -4 }, { 81172, 10, -4 }, { 63092, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 46456, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 48147, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 53147, 10, -4 }, { 52215, 10, -4 }, { 6216, 10, -3 }, { 76172, 10, -4 }, { 66227, 10, -4 }, { 2866, 10, -3 }, { 82864, 10, -4 }, { 91999, 10, -4 }, { 90954, 10, -4 }, { 23291, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 4857, 10, -3 }, { 65804, 10, -4 }, { 62583, 10, -4 }, { 81575, 10, -4 }, { 97369, 10, -4 }, { 95561, 10, -4 }, { 2, 10, 0 } }, y { { 17522, 10, -4 }, { 48623, 10, -4 }, { 9896, 10, -4 }, { -42423, 10, -4 }, { -42423, 10, -4 }, { 2577, 10, -4 }, { 351, 10, -3 }, { -7423, 10, -4 }, { 7577, 10, -4 }, { -12423, 10, -4 }, { -12423, 10, -4 }, { -27423, 10, -4 }, { 19601, 10, -4 }, { -22423, 10, -4 }, { -22423, 10, -4 }, { 10941, 10, -4 }, { 28737, 10, -4 }, { 29782, 10, -4 }, { 39963, 10, -4 }, { 38918, 10, -4 }, { -37423, 10, -4 }, { 32531, 10, -4 }, { 36599, 10, -4 }, { 46544, 10, -4 }, { 5677, 10, -4 }, { -9323, 10, -4 }, { -9323, 10, -4 }, { -25523, 10, -4 }, { -25523, 10, -4 }, { 33753, 10, -4 }, { 24766, 10, -4 }, { 43933, 10, -4 }, { 26467, 10, -4 }, { 33499, 10, -4 }, { 50692, 10, -4 }, { -48623, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 8, 8, 10, 11, 12, 12, 19, 22, 23 }, aid2 { 19, 24, 10, 11, 14, 15, 14, 15, 22, 23, 24 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 591, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371C07B3800400000000000000000000000000122000000300000 00000000000001C000001E04100800000C0CA1D80231CC82C00648A802ADD2FC00821801652210 098801066CC80C2632C4BD9B867928E4D01148F98798D9239E0800000000000000100000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-[[(5E)-5-[(E)-3-(2-furyl)prop-2-enylidene]-4-oxo-thiazol-2 -yl]amino]benzoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-[[(5E)-5-[(E)-3-(2-furanyl)prop-2-enylidene]-4-oxo-2-thiaz olyl]amino]benzoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-[[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-1,3-th iazol-2-yl]amino]benzoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-[[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxidanylid ene-1,3-thiazol-2-yl]amino]benzoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "4-[[(5E)-5-[(E)-3-(2-furyl)prop-2-enylidene]-4-keto-2-thiazo lin-2-yl]amino]benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C17H12N2O4S/c20-15-14(5-1-3-13-4-2-10-23-13)24-17(1 9-15)18-12-8-6-11(7-9-12)16(21)22/h1-10H,(H,21,22)(H,18,19,20)/b3-1+,14-5+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "OHRWOFGVGXCVFA-GSPDUGTFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 31, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 340051778, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C17H12N2O4S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 34035318, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1=COC(=C1)C=CC=C2C(=O)N=C(S2)NC3=CC=C(C=C3)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1=COC(=C1)/C=C/C=C/2\C(=O)N=C(S2)NC3=CC=C(C=C3)C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 117, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 340051778, 10, -6 } } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } }