PC-Compounds ::= { { id { id cid 46916266 }, 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 }, 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, 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, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 11, 15, 17, 12, 14, 16, 33, 16, 18, 15, 17, 31, 17, 18, 32, 10, 11, 13, 12, 25, 26, 14, 27, 28, 15, 16, 29, 30, 19, 20, 21, 22, 34, 23, 35, 24, 36, 24, 37, 38 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 46783, 10, -4 }, { 62619, 10, -4 }, { 2, 10, 0 }, { 43211, 10, -4 }, { 59674, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 52619, 10, -4 }, { 49889, 10, -4 }, { 67619, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 97619, 10, -4 }, { 97619, 10, -4 }, { 107619, 10, -4 }, { 107619, 10, -4 }, { 112619, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 65719, 10, -4 }, { 80719, 10, -4 }, { 45137, 10, -4 }, { 94519, 10, -4 }, { 94519, 10, -4 }, { 110719, 10, -4 }, { 110719, 10, -4 }, { 118819, 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 }, { 2546, 10, -4 }, { 7546, 10, -4 }, { -7454, 10, -4 }, { 2546, 10, -4 }, { 5593, 10, -4 }, { -12454, 10, -4 }, { -2454, 10, -4 }, { 15098, 10, -4 }, { -11114, 10, -4 }, { -19774, 10, -4 }, { -19774, 10, -4 }, { -28435, 10, -4 }, { -11114, 10, -4 }, { -28435, 10, -4 }, { -11114, 10, -4 }, { -19774, 10, -4 }, { 12296, 10, -4 }, { 12296, 10, -4 }, { 8372, 10, -4 }, { 1469, 10, -4 }, { -17204, 10, -4 }, { -17204, 10, -4 }, { 2915, 10, -4 }, { -5745, 10, -4 }, { 28435, 10, -4 }, { -33804, 10, -4 }, { -5745, 10, -4 }, { -33804, 10, -4 }, { -5745, 10, -4 }, { -19774, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 9, 13, 19, 19, 20, 21, 22, 23 }, aid2 { 11, 15, 11, 13, 15, 20, 21, 22, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 51, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371C07B38006000000000000000000000000001200000003440 0000000000004801C000001E04100800000C00A1D802318982C006088C0221D258008300806508 19088811004CC888263AE0B5998671886EC10368F9E798BC0A8E80000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(benzoylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c] pyran-3-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[[benzamido(sulfanylidene)methyl]amino]-5,7-dihydro-4H-t hieno[2,3-c]pyran-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(benzoylcarbamothioylamino)-5,7-dihydro-4H-thieno [2,3-c]pyran-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(benzoylcarbamothioylamino)-5,7-dihydro-4H-thieno[2,3-c] pyran-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(phenylcarbonylcarbamothioylamino)-5,7-dihydro-4H-thieno [2,3-c]pyran-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(benzoylthiocarbamoylamino)-5,7-dihydro-4H-thieno[2,3-c] pyran-3-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H14N2O4S2/c19-13(9-4-2-1-3-5-9)17-16(23)18-14- 12(15(20)21)10-6-7-22-8-11(10)24-14/h1-5H,6-8H2,(H,20,21)(H2,17,18,19,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OHWYZDOSPXBVBL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 28, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "362.03949928" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H14N2O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "362.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COCC2=C1C(=C(S2)NC(=S)NC(=O)C3=CC=CC=C3)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COCC2=C1C(=C(S2)NC(=S)NC(=O)C3=CC=CC=C3)C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 148, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "362.03949928" } }, count { heavy-atom 24, 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 -1 } } }