PC-Compound ::= { id { id cid 1010466 }, 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 }, element { i, s, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 26, 26, 26 }, aid2 { 23, 13, 15, 16, 19, 16, 17, 25, 26, 15, 17, 35, 9, 10, 27, 28, 11, 29, 30, 12, 31, 32, 13, 14, 13, 33, 34, 15, 16, 18, 20, 21, 22, 36, 37, 23, 38, 24, 39, 40, 41, 42, 25, 25, 43, 44, 45, 46 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { 97619, 10, -4 }, { 46783, 10, -4 }, { 43211, 10, -4 }, { 59674, 10, -4 }, { 62619, 10, -4 }, { 107619, 10, -4 }, { 62619, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 49889, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 46318, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 39639, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 97619, 10, -4 }, { 112619, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 65719, 10, -4 }, { 51787, 10, -4 }, { 50143, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 44254, 10, -4 }, { 35498, 10, -4 }, { 35024, 10, -4 }, { 95719, 10, -4 }, { 117988, 10, -4 }, { 115719, 10, -4 }, { 107249, 10, -4 } }, y { { -33962, 10, -4 }, { -16029, 10, -4 }, { 17014, 10, -4 }, { 11633, 10, -4 }, { -25302, 10, -4 }, { -16642, 10, -4 }, { -7982, 10, -4 }, { -2982, 10, -4 }, { 2018, 10, -4 }, { -12982, 10, -4 }, { -2982, 10, -4 }, { -17982, 10, -4 }, { -12982, 10, -4 }, { 66, 10, -4 }, { -7982, 10, -4 }, { 9571, 10, -4 }, { -16642, 10, -4 }, { -16642, 10, -4 }, { 26519, 10, -4 }, { -25302, 10, -4 }, { -7982, 10, -4 }, { 33962, 10, -4 }, { -25302, 10, -4 }, { -7982, 10, -4 }, { -16642, 10, -4 }, { -7982, 10, -4 }, { 2845, 10, -4 }, { -4058, 10, -4 }, { 6768, 10, -4 }, { 6768, 10, -4 }, { -11905, 10, -4 }, { -18808, 10, -4 }, { -22731, 10, -4 }, { -22731, 10, -4 }, { -2612, 10, -4 }, { 23599, 10, -4 }, { 31398, 10, -4 }, { -30671, 10, -4 }, { -2612, 10, -4 }, { 38103, 10, -4 }, { 38577, 10, -4 }, { 29822, 10, -4 }, { -2612, 10, -4 }, { -11082, 10, -4 }, { -2612, 10, -4 }, { -4882, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 11, 11, 14, 18, 18, 20, 21, 23, 24 }, aid2 { 13, 15, 13, 14, 15, 20, 21, 23, 24, 25, 25 } } } } } }, 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 { 52, 10, 1 } }, { 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 1 }, { 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 6 }, { 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 '00000371E07A3800400200000000000000000000000120000000306000 00000000004801C000001E04300000000C04A3D802328F82C004088C0221D25800830880652819 088811064CC80C263AE4B59B8631A866C411E8E9C798DCE2CEA000000000000000400000000008 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 "ethyl 2-[(3-iodo-4-methoxy-benzoyl)amino]-4,5,6,7-tetrahydrobenzothiophene-3-carbox ylate" }, { 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 "2-[[(3-iodo-4-methoxyphenyl)-oxomethyl]amino]-4,5,6,7-tetrah ydro-1-benzothiophene-3-carboxylic acid ethyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "ethyl 2-[(3-iodo-4-methoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carb oxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "ethyl 2-[(3-iodanyl-4-methoxy-phenyl)carbonylamino]-4,5,6,7-tetrahydro-1-benzothiop hene-3-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[(3-iodo-4-methoxy-benzoyl)amino]-4,5,6,7-tetrahydrobenzot hiophene-3-carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C19H20INO4S/c1-3-25-19(23)16-12-6-4-5-7-15(12)26-18 (16)21-17(22)11-8-9-14(24-2)13(20)10-11/h8-10H,3-7H2,1-2H3,(H,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "PLTMWYMWMKHPAD-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 { 54, 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 { 485015777, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C19H20INO4S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 48533587, 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(SC2=C1CCCC2)NC(=O)C3=CC(=C(C=C3)OC)I" }, { 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(SC2=C1CCCC2)NC(=O)C3=CC(=C(C=C3)OC)I" }, { 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 { 929, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 485015777, 10, -6 } } }, count { heavy-atom 26, 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 4 } }