PC-Compound ::= { id { id cid 4091030 }, 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 }, element { s, s, o, o, o, o, 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, h }, charge { { aid 3, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 15, 15, 18, 18, 18, 20, 20, 21, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 14, 16, 21, 22, 17, 17, 19, 22, 16, 19, 35, 18, 20, 22, 10, 11, 27, 28, 12, 29, 30, 13, 31, 32, 14, 15, 14, 33, 34, 16, 17, 19, 36, 37, 21, 23, 24, 25, 38, 26, 39, 26, 40, 41 }, order { single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, double, single, single, 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 }, conformers { { x { { 46783, 10, -4 }, { 85938, 10, -4 }, { 43211, 10, -4 }, { 59674, 10, -4 }, { 62619, 10, -4 }, { 68783, 10, -4 }, { 62619, 10, -4 }, { 82619, 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 }, { 77619, 10, -4 }, { 67619, 10, -4 }, { 92506, 10, -4 }, { 94568, 10, -4 }, { 78568, 10, -4 }, { 99949, 10, -4 }, { 104073, 10, -4 }, { 109454, 10, -4 }, { 111516, 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 }, { 83445, 10, -4 }, { 76542, 10, -4 }, { 98671, 10, -4 }, { 105352, 10, -4 }, { 114069, 10, -4 }, { 11741, 10, -3 } }, y { { -401, 10, -3 }, { -29032, 10, -4 }, { 29032, 10, -4 }, { 23652, 10, -4 }, { -13284, 10, -4 }, { -24424, 10, -4 }, { 4037, 10, -4 }, { -13284, 10, -4 }, { 9037, 10, -4 }, { 14037, 10, -4 }, { -963, 10, -4 }, { 9037, 10, -4 }, { -5963, 10, -4 }, { -963, 10, -4 }, { 12084, 10, -4 }, { 4037, 10, -4 }, { 21589, 10, -4 }, { -4623, 10, -4 }, { -4623, 10, -4 }, { -14314, 10, -4 }, { -24099, 10, -4 }, { -22362, 10, -4 }, { -7636, 10, -4 }, { -27206, 10, -4 }, { -10742, 10, -4 }, { -20528, 10, -4 }, { 14863, 10, -4 }, { 796, 10, -3 }, { 18786, 10, -4 }, { 18786, 10, -4 }, { 113, 10, -4 }, { -6789, 10, -4 }, { -10713, 10, -4 }, { -10713, 10, -4 }, { 9406, 10, -4 }, { -2503, 10, -4 }, { 1482, 10, -4 }, { -1569, 10, -4 }, { -33273, 10, -4 }, { -6602, 10, -4 }, { -22454, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 8, 8, 12, 12, 15, 20, 20, 21, 23, 24, 25 }, aid2 { 14, 16, 21, 22, 20, 22, 14, 15, 16, 21, 23, 24, 25, 26, 26 } } } } } }, charge -1, 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 { 596, 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 6 }, { 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 3 }, { 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 '00000371C07B3800600000000000000000000000000162400000306000 00000000005801C000001E04100000000C08C1D80430C983C000088C0225D25800830080650A19 08881D886CC808663AE095B194318866D601E8C94798C8E08E8000000000000100000000000008 0200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]-4,5,6,7-tet rahydrobenzothiophene-3-carboxylate" }, { 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-[[1-oxo-2-(2-oxo-1,3-benzothiazol-3-yl)ethyl]amino]-4,5,6, 7-tetrahydro-1-benzothiophene-3-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]-4,5,6,7-tet rahydro-1-benzothiophene-3-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[2-(2-oxidanylidene-1,3-benzothiazol-3-yl)ethanoylamino]-4 ,5,6,7-tetrahydro-1-benzothiophene-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-[[2-(2-keto-1,3-benzothiazol-3-yl)acetyl]amino]-4,5,6,7-te trahydrobenzothiophene-3-carboxylate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C18H16N2O4S2/c21-14(9-20-11-6-2-4-8-13(11)26-18(20) 24)19-16-15(17(22)23)10-5-1-3-7-12(10)25-16/h2,4,6,8H,1,3,5,7,9H2,(H,19,21)(H, 22,23)/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "KEGFJKKRXSWMTJ-UHFFFAOYSA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 47, 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 { 387047324, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C18H15N2O4S2-" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 3874527, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1CCC2=C(C1)C(=C(S2)NC(=O)CN3C4=CC=CC=C4SC3=O)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 "C1CCC2=C(C1)C(=C(S2)NC(=O)CN3C4=CC=CC=C4SC3=O)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 { 143, 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 { 387047324, 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 7 } }