PC-Compounds ::= { { id { id cid 46916263 }, 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, 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, 12, 13, 13, 14, 14, 15, 15, 15, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 12, 16, 18, 10, 13, 17, 35, 17, 19, 16, 18, 34, 18, 19, 36, 10, 11, 26, 27, 15, 28, 12, 14, 13, 29, 30, 16, 17, 31, 32, 33, 20, 21, 22, 23, 37, 24, 38, 25, 39, 25, 40, 41 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 3, top 9, bottom 15, below 28, 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 }, conformers { { x { { 55443, 10, -4 }, { 71279, 10, -4 }, { 2866, 10, -3 }, { 51871, 10, -4 }, { 68335, 10, -4 }, { 86279, 10, -4 }, { 71279, 10, -4 }, { 86279, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 55443, 10, -4 }, { 2, 10, 0 }, { 61279, 10, -4 }, { 5855, 10, -3 }, { 76279, 10, -4 }, { 91279, 10, -4 }, { 101279, 10, -4 }, { 106279, 10, -4 }, { 106279, 10, -4 }, { 116279, 10, -4 }, { 116279, 10, -4 }, { 121279, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 23291, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 74379, 10, -4 }, { 53797, 10, -4 }, { 89379, 10, -4 }, { 103179, 10, -4 }, { 103179, 10, -4 }, { 119379, 10, -4 }, { 119379, 10, -4 }, { 127479, 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 }, { 2546, 10, -4 }, { -7454, 10, -4 }, { -12454, 10, -4 }, { 5593, 10, -4 }, { 7546, 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 }, { 12296, 10, -4 }, { 12296, 10, -4 }, { -554, 10, -4 }, { -17204, 10, -4 }, { -17204, 10, -4 }, { 12915, 10, -4 }, { 10646, 10, -4 }, { 2177, 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, 11, 11, 14, 20, 20, 21, 22, 23, 24 }, aid2 { 12, 16, 15, 12, 14, 16, 21, 22, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 539, 10, 0 } }, { 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 '00000371E07B38006000000000000000000000000001200000003440 0000000000004801C000001E04100800000C14A1D802338982C006088C0221D258008300806508 19088811004CC888263AE0B5998671886EC10368F9E798FC0ECE80000000000000000000000000 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-methyl-5,7-dihydro-4H-thie no[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-methyl-5,7-dih ydro-4H-thieno[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-methyl-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-methyl-5,7-dihydro-4H-thie no[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 "5-methyl-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-methyl-5,7-dihydro-4H-thie no[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/C17H16N2O4S2/c1-9-7-11-12(8-23-9)25-15(13(11)16(2 1)22)19-17(24)18-14(20)10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,21,22)(H2,18,19,20 ,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UJFUDRXBOPWUEV-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 { 32, 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 "376.05514934" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H16N2O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "376.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC2=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 "3.4.8.18", 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 "376.05514934" } }, count { heavy-atom 25, 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 -1 } } }