PC-Compound ::= { id { id cid 2293437 }, 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 }, element { s, s, o, o, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 15, 15, 15, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 13, 14, 18, 16, 19, 17, 20, 16, 17, 24, 27, 22, 13, 18, 31, 18, 22, 36, 12, 14, 15, 13, 16, 17, 28, 29, 30, 21, 32, 33, 23, 34, 35, 37, 38, 39, 24, 40, 41, 42, 25, 26, 43, 27, 44, 45 }, order { single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 82665, 10, -4 }, { 64712, 10, -4 }, { 96325, 10, -4 }, { 94476, 10, -4 }, { 79005, 10, -4 }, { 108488, 10, -4 }, { 3309, 10, -3 }, { 4777, 10, -3 }, { 70064, 10, -4 }, { 53122, 10, -4 }, { 95755, 10, -4 }, { 87665, 10, -4 }, { 79575, 10, -4 }, { 92665, 10, -4 }, { 105266, 10, -4 }, { 87665, 10, -4 }, { 98543, 10, -4 }, { 62633, 10, -4 }, { 96325, 10, -4 }, { 100353, 10, -4 }, { 104986, 10, -4 }, { 45691, 10, -4 }, { 96286, 10, -4 }, { 3618, 10, -3 }, { 2809, 10, -3 }, { 2, 10, 0 }, { 2309, 10, -3 }, { 107182, 10, -4 }, { 111162, 10, -4 }, { 10335, 10, -3 }, { 68775, 10, -4 }, { 94205, 10, -4 }, { 9022, 10, -3 }, { 105493, 10, -4 }, { 10466, 10, -3 }, { 51833, 10, -4 }, { 108086, 10, -4 }, { 110355, 10, -4 }, { 101886, 10, -4 }, { 90622, 10, -4 }, { 93764, 10, -4 }, { 10195, 10, -3 }, { 2809, 10, -3 }, { 14103, 10, -4 }, { 19446, 10, -4 } }, y { { -5469, 10, -4 }, { -9341, 10, -4 }, { 2492, 10, -3 }, { -22694, 10, -4 }, { 2492, 10, -3 }, { -12514, 10, -4 }, { 944, 10, -3 }, { -12942, 10, -4 }, { 7132, 10, -4 }, { 3531, 10, -4 }, { 4042, 10, -4 }, { 992, 10, -3 }, { 4042, 10, -4 }, { -5469, 10, -4 }, { 7132, 10, -4 }, { 1992, 10, -3 }, { -13559, 10, -4 }, { 441, 10, -4 }, { 3492, 10, -3 }, { -30784, 10, -4 }, { 3992, 10, -3 }, { -316, 10, -3 }, { -3992, 10, -3 }, { -7, 10, -3 }, { -5948, 10, -4 }, { -7, 10, -3 }, { 944, 10, -3 }, { 1236, 10, -4 }, { 9048, 10, -4 }, { 13029, 10, -4 }, { 13197, 10, -4 }, { 40746, 10, -4 }, { 33843, 10, -4 }, { -34251, 10, -4 }, { -26324, 10, -4 }, { 9596, 10, -4 }, { 3455, 10, -3 }, { 4302, 10, -3 }, { 45289, 10, -4 }, { -37398, 10, -4 }, { -45584, 10, -4 }, { -42442, 10, -4 }, { -12148, 10, -4 }, { -1986, 10, -4 }, { 14456, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 11, 11, 12, 24, 25, 26 }, aid2 { 13, 14, 24, 27, 12, 14, 13, 25, 26, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 588, 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 8 }, { 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 8 }, { 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 '00000371E07B3800600000000000000000000000000122400000000000 00000000000001E000001E04100000000C04A1D802338D82C004488C02A9D2D802830880652819 088811C64CC88E263AE4B5BF8719A8EEC11378E9E698370A0E8000000000000000000000000000 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 "diethyl 5-(furan-2-carbonylcarbamothioylamino)-3-methyl-thiophene-2,4-dicarboxylate" }, { 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 "5-[[[[2-furanyl(oxo)methyl]amino]-sulfanylidenemethyl]amino] -3-methylthiophene-2,4-dicarboxylic acid diethyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "diethyl 5-(furan-2-carbonylcarbamothioylamino)-3-methylthiophene-2,4-dicarboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "diethyl 5-(furan-2-ylcarbonylcarbamothioylamino)-3-methyl-thiophene-2,4-dicarboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "5-(2-furoylthiocarbamoylamino)-3-methyl-thiophene-2,4-dicarb oxylic acid diethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C17H18N2O6S2/c1-4-23-15(21)11-9(3)12(16(22)24-5-2)2 7-14(11)19-17(26)18-13(20)10-7-6-8-25-10/h6-8H,4-5H2,1-3H3,(H2,18,19,20,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "MFWSFIUBWNCUPB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 41, 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 { 410060628, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C17H18N2O6S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 41046462, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=S)NC(=O)C2=CC=CO2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCOC(=O)C1=C(SC(=C1C)C(=O)OCC)NC(=S)NC(=O)C2=CC=CO2" }, { 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 { 167, 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 { 410060628, 10, -6 } } }, count { heavy-atom 27, 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 39 } }