PC-Compound ::= { id { id cid 53377399 }, 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, 47, 48, 49, 50 }, 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, c, c, h, h, h, h, 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, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 16, 19, 21, 10, 17, 20, 44, 20, 22, 19, 21, 43, 21, 22, 45, 10, 13, 14, 15, 11, 29, 12, 30, 31, 16, 18, 32, 39, 40, 36, 37, 38, 33, 34, 35, 17, 41, 42, 19, 20, 23, 24, 25, 26, 46, 27, 47, 28, 48, 28, 49, 50 }, order { single, single, double, 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, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 9, bottom 11, below 29, parity any, type tetrahedral } }, 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, 47, 48, 49, 50 }, conformers { { x { { 64103, 10, -4 }, { 79939, 10, -4 }, { 3732, 10, -3 }, { 60531, 10, -4 }, { 76995, 10, -4 }, { 94939, 10, -4 }, { 79939, 10, -4 }, { 94939, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 64103, 10, -4 }, { 69939, 10, -4 }, { 6721, 10, -3 }, { 84939, 10, -4 }, { 99939, 10, -4 }, { 109939, 10, -4 }, { 114939, 10, -4 }, { 114939, 10, -4 }, { 124939, 10, -4 }, { 124939, 10, -4 }, { 129939, 10, -4 }, { 31951, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 231, 10, -2 }, { 3903, 10, -3 }, { 3676, 10, -3 }, { 28291, 10, -4 }, { 18291, 10, -4 }, { 2056, 10, -3 }, { 2903, 10, -3 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 83039, 10, -4 }, { 62458, 10, -4 }, { 98039, 10, -4 }, { 111839, 10, -4 }, { 111839, 10, -4 }, { 128039, 10, -4 }, { 128039, 10, -4 }, { 136139, 10, -4 } }, y { { -10501, 10, -4 }, { -19774, 10, -4 }, { -7454, 10, -4 }, { 22542, 10, -4 }, { 17161, 10, -4 }, { -28435, 10, -4 }, { -2454, 10, -4 }, { -11114, 10, -4 }, { 7546, 10, -4 }, { 2546, 10, -4 }, { 7546, 10, -4 }, { 2546, 10, -4 }, { 12546, 10, -4 }, { -1114, 10, -4 }, { 16206, 10, -4 }, { -7454, 10, -4 }, { -12454, 10, -4 }, { 5593, 10, -4 }, { -2454, 10, -4 }, { 15098, 10, -4 }, { -11114, 10, -4 }, { -19774, 10, -4 }, { -19774, 10, -4 }, { -11114, 10, -4 }, { -28435, 10, -4 }, { -11114, 10, -4 }, { -28435, 10, -4 }, { -19774, 10, -4 }, { -554, 10, -4 }, { 12296, 10, -4 }, { 12296, 10, -4 }, { 17915, 10, -4 }, { 13106, 10, -4 }, { 21576, 10, -4 }, { 19306, 10, -4 }, { 1986, 10, -4 }, { -6484, 10, -4 }, { -4214, 10, -4 }, { 15646, 10, -4 }, { 7177, 10, -4 }, { -17204, 10, -4 }, { -17204, 10, -4 }, { 2915, 10, -4 }, { 28435, 10, -4 }, { -5745, 10, -4 }, { -5745, 10, -4 }, { -33804, 10, -4 }, { -5745, 10, -4 }, { -33804, 10, -4 }, { -19774, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 10, 12, 12, 18, 23, 23, 24, 25, 26, 27 }, aid2 { 16, 19, 9, 16, 18, 19, 24, 25, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 616, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07B3800600000000000000000000000000120000000344000 00000000004801C000001E04100800000E14A1D802338982C006088C0221D25800830080650819 088811004CC888263AE0B5998671886EC10368F9E798FC6ECF8000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-(benzoylcarbamothioylamino)-5-tert-butyl-5,7-dihydro-4H-th ieno[2,3-c]pyran-3-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[[benzamido(sulfanylidene)methyl]amino]-5-tert-butyl-5,7-d ihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-(benzoylcarbamothioylamino)-5-tert-butyl-5,7-dihydro-4H-th ieno[2,3-c]pyran-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "5-tert-butyl-2-(phenylcarbonylcarbamothioylamino)-5,7-dihydr o-4H-thieno[2,3-c]pyran-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-(benzoylthiocarbamoylamino)-5-tert-butyl-5,7-dihydro-4H-th ieno[2,3-c]pyran-3-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C20H22N2O4S2/c1-20(2,3)14-9-12-13(10-26-14)28-17(15 (12)18(24)25)22-19(27)21-16(23)11-7-5-4-6-8-11/h4-8,14H,9-10H2,1-3H3,(H,24,25) (H2,21,22,23,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "ZFCKCMYWAFSXOW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 46, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 418102099, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C20H22N2O4S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 41852968, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(C)(C)C1CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(C)(C)C1CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC=CC=C3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 148, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 418102099, 10, -6 } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 11 } }