PC-Compounds ::= { { id { id cid 1068266 }, 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, 51, 52, 53 }, 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, c, h, h, 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, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 21, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 13, 18, 20, 9, 15, 19, 21, 19, 23, 18, 20, 42, 20, 23, 45, 10, 12, 14, 11, 30, 31, 13, 16, 17, 32, 33, 15, 34, 35, 36, 37, 38, 18, 19, 39, 40, 41, 22, 43, 44, 46, 47, 48, 24, 25, 26, 27, 49, 28, 50, 29, 51, 29, 52, 53 }, 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, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 12, bottom 10, below 14, parity counterclockwise, 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, 51, 52, 53 }, conformers { { x { { 61783, 10, -4 }, { 77619, 10, -4 }, { 35, 10, -1 }, { 58211, 10, -4 }, { 74674, 10, -4 }, { 92619, 10, -4 }, { 77619, 10, -4 }, { 92619, 10, -4 }, { 35, 10, -1 }, { 4366, 10, -3 }, { 5232, 10, -3 }, { 25, 10, -1 }, { 5232, 10, -3 }, { 3, 10, 0 }, { 4366, 10, -3 }, { 61783, 10, -4 }, { 2, 10, 0 }, { 67619, 10, -4 }, { 64889, 10, -4 }, { 82619, 10, -4 }, { 61318, 10, -4 }, { 54639, 10, -4 }, { 97619, 10, -4 }, { 107619, 10, -4 }, { 112619, 10, -4 }, { 112619, 10, -4 }, { 122619, 10, -4 }, { 122619, 10, -4 }, { 127619, 10, -4 }, { 47646, 10, -4 }, { 39675, 10, -4 }, { 26077, 10, -4 }, { 19174, 10, -4 }, { 35369, 10, -4 }, { 269, 10, -2 }, { 24631, 10, -4 }, { 39675, 10, -4 }, { 47646, 10, -4 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 25369, 10, -4 }, { 80719, 10, -4 }, { 66787, 10, -4 }, { 65143, 10, -4 }, { 95719, 10, -4 }, { 59254, 10, -4 }, { 50498, 10, -4 }, { 50024, 10, -4 }, { 109519, 10, -4 }, { 109519, 10, -4 }, { 125719, 10, -4 }, { 125719, 10, -4 }, { 133819, 10, -4 } }, y { { -16029, 10, -4 }, { -25302, 10, -4 }, { -12982, 10, -4 }, { 17014, 10, -4 }, { 11633, 10, -4 }, { -33962, 10, -4 }, { -7982, 10, -4 }, { -16642, 10, -4 }, { -2982, 10, -4 }, { 2018, 10, -4 }, { -2982, 10, -4 }, { -2982, 10, -4 }, { -12982, 10, -4 }, { 5679, 10, -4 }, { -17982, 10, -4 }, { 66, 10, -4 }, { -11642, 10, -4 }, { -7982, 10, -4 }, { 9571, 10, -4 }, { -16642, 10, -4 }, { 26519, 10, -4 }, { 33962, 10, -4 }, { -25302, 10, -4 }, { -25302, 10, -4 }, { -16642, 10, -4 }, { -33962, 10, -4 }, { -16642, 10, -4 }, { -33962, 10, -4 }, { -25302, 10, -4 }, { 6768, 10, -4 }, { 6768, 10, -4 }, { 3124, 10, -4 }, { -861, 10, -4 }, { 8779, 10, -4 }, { 11048, 10, -4 }, { 2579, 10, -4 }, { -22731, 10, -4 }, { -22731, 10, -4 }, { -8542, 10, -4 }, { -17011, 10, -4 }, { -14742, 10, -4 }, { -2612, 10, -4 }, { 23599, 10, -4 }, { 31398, 10, -4 }, { -11272, 10, -4 }, { 38103, 10, -4 }, { 38577, 10, -4 }, { 29822, 10, -4 }, { -11272, 10, -4 }, { -39332, 10, -4 }, { -11272, 10, -4 }, { -39332, 10, -4 }, { -25302, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 11, 11, 16, 24, 24, 25, 26, 27, 28 }, aid2 { 13, 18, 14, 13, 16, 18, 25, 26, 27, 28, 29, 29 } } } } } }, 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 { 626, 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 2 }, { 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 6 }, { 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 0000000000004801C000001E04100000000C44A1D802338982C004088C0221D258008300806508 19088811004CC888263AE0B5998631886EC10368E9E798FC7ECE80000000000000000000000000 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 "ethyl (5S)-2-(benzoylcarbamothioylamino)-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]p yran-3-carboxylate" }, { 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 "(5S)-2-[[benzamido(sulfanylidene)methyl]amino]-5-ethyl-5-m ethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid ethyl ester" }, { 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 "ethyl (5S)-2-(benzoylcarbamothioylamino)-5-ethyl-5-methyl-4,7-dihydrothieno[ 2,3-c]pyran-3-carboxylate" }, { 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 "ethyl (5S)-2-(benzoylcarbamothioylamino)-5-ethyl-5-methyl-4,7-dihydrothieno[2,3-c]p yran-3-carboxylate" }, { 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 "ethyl (5S)-5-ethyl-5-methyl-2-(phenylcarbonylcarbamothioylamino)-4,7-dihydrothieno[ 2,3-c]pyran-3-carboxylate" }, { 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 "(5S)-2-(benzoylthiocarbamoylamino)-5-ethyl-5-methyl-4,7-di hydrothieno[2,3-c]pyran-3-carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H24N2O4S2/c1-4-21(3)11-14-15(12-27-21)29-18(16 (14)19(25)26-5-2)23-20(28)22-17(24)13-9-7-6-8-10-13/h6-10H,4-5,11-12H2,1-3H3,( H2,22,23,24,28)/t21-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GYQKSCDSDWSHOB-NRFANRHFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 46, 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 "432.11774960" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H24N2O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "432.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1(CC2=C(CO1)SC(=C2C(=O)OCC)NC(=S)NC(=O)C3=CC=CC=C3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC[C@]1(CC2=C(CO1)SC(=C2C(=O)OCC)NC(=S)NC(=O)C3=CC=CC=C3)C" }, { 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 { 137, 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 "432.11774960" } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }