PC-Compounds ::= { { id { id cid 1362225 }, 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 }, element { s, s, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 14, 15, 15, 19, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 13, 16, 18, 17, 19, 17, 21, 16, 18, 38, 18, 21, 41, 9, 10, 14, 28, 11, 29, 30, 12, 31, 32, 13, 33, 34, 13, 15, 35, 36, 37, 16, 17, 20, 39, 40, 42, 43, 44, 22, 23, 24, 25, 45, 26, 46, 27, 47, 27, 48, 49 }, order { single, single, double, single, single, double, double, single, single, single, 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, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 14, below 28, parity clockwise, 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 }, conformers { { x { { 55443, 10, -4 }, { 71279, 10, -4 }, { 51871, 10, -4 }, { 68335, 10, -4 }, { 86279, 10, -4 }, { 71279, 10, -4 }, { 86279, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 55443, 10, -4 }, { 61279, 10, -4 }, { 5855, 10, -3 }, { 76279, 10, -4 }, { 54978, 10, -4 }, { 48299, 10, -4 }, { 91279, 10, -4 }, { 101279, 10, -4 }, { 106279, 10, -4 }, { 106279, 10, -4 }, { 116279, 10, -4 }, { 116279, 10, -4 }, { 121279, 10, -4 }, { 2866, 10, -3 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 74379, 10, -4 }, { 60447, 10, -4 }, { 58803, 10, -4 }, { 89379, 10, -4 }, { 52914, 10, -4 }, { 44159, 10, -4 }, { 43685, 10, -4 }, { 103179, 10, -4 }, { 103179, 10, -4 }, { 119379, 10, -4 }, { 119379, 10, -4 }, { 127479, 10, -4 } }, y { { -16029, 10, -4 }, { -25302, 10, -4 }, { 17014, 10, -4 }, { 11633, 10, -4 }, { -33962, 10, -4 }, { -7982, 10, -4 }, { -16642, 10, -4 }, { -2982, 10, -4 }, { -12982, 10, -4 }, { 2018, 10, -4 }, { -17982, 10, -4 }, { -2982, 10, -4 }, { -12982, 10, -4 }, { 2018, 10, -4 }, { 66, 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 }, { 3219, 10, -4 }, { -11905, 10, -4 }, { -18808, 10, -4 }, { 6768, 10, -4 }, { 6768, 10, -4 }, { -22731, 10, -4 }, { -22731, 10, -4 }, { 7388, 10, -4 }, { 5118, 10, -4 }, { -3351, 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, 8, 12, 12, 15, 22, 22, 23, 24, 25, 26 }, aid2 { 13, 16, 14, 13, 15, 16, 23, 24, 25, 26, 27, 27 } } } } } }, 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 { 565, 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 5 }, { 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 5 }, { 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 '00000371E07B30006000000000000000000000000001200000003060 0000000000004801C000001E04100000000D00A1D802338982C004088C0221D258008300806508 19088811004CC888263AE0B5998631886EC10368E9E798C8F08E80000000000000002000040000 080000000000000000'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-methyl-4,5,6,7-tetrahydrobenzothiophene- 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-methyl-4, 5,6,7-tetrahydro-1-benzothiophene-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-methyl-4,5,6,7-tetrahydro-1-benzo thiophene-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-methyl-4,5,6,7-tetrahydro-1-benzothiophe ne-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-methyl-2-(phenylcarbonylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzo thiophene-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-methyl-4,5,6,7-tetrah ydrobenzothiophene-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/C20H22N2O3S2/c1-3-25-19(24)16-14-11-12(2)9-10-15( 14)27-18(16)22-20(26)21-17(23)13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3,(H2,21,2 2,23,26)/t12-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FUXWTPZLNIMQEI-LBPRGKRZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 52, 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 "402.10718492" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H22N2O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "402.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C1=C(SC2=C1CC(CC2)C)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 "CCOC(=O)C1=C(SC2=C1C[C@H](CC2)C)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 { 128, 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 "402.10718492" } }, count { heavy-atom 27, 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 } } }