PC-Compounds ::= { { id { id cid 8035027 }, 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 }, element { 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 18, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 13, 15, 16, 18, 16, 17, 20, 24, 15, 17, 33, 17, 19, 34, 9, 10, 25, 26, 11, 27, 28, 12, 29, 30, 13, 14, 13, 31, 32, 15, 16, 21, 35, 36, 20, 37, 38, 22, 39, 40, 41, 23, 42, 24, 43, 44 }, order { single, single, single, single, double, double, 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, double, single, single, single, single, single, double, 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, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 46783, 10, -4 }, { 43211, 10, -4 }, { 59674, 10, -4 }, { 62619, 10, -4 }, { 98497, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 49889, 10, -4 }, { 67619, 10, -4 }, { 46318, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 39639, 10, -4 }, { 98497, 10, -4 }, { 108007, 10, -4 }, { 108007, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 65719, 10, -4 }, { 80719, 10, -4 }, { 51787, 10, -4 }, { 50143, 10, -4 }, { 76793, 10, -4 }, { 83695, 10, -4 }, { 44254, 10, -4 }, { 35498, 10, -4 }, { 35024, 10, -4 }, { 96581, 10, -4 }, { 113023, 10, -4 }, { 113023, 10, -4 } }, y { { -16314, 10, -4 }, { 16729, 10, -4 }, { 11348, 10, -4 }, { -25587, 10, -4 }, { -17497, 10, -4 }, { -8267, 10, -4 }, { -16927, 10, -4 }, { -3267, 10, -4 }, { 1733, 10, -4 }, { -13267, 10, -4 }, { -3267, 10, -4 }, { -18266, 10, -4 }, { -13267, 10, -4 }, { -219, 10, -4 }, { -8267, 10, -4 }, { 9286, 10, -4 }, { -16927, 10, -4 }, { 26234, 10, -4 }, { -25587, 10, -4 }, { -25587, 10, -4 }, { 33677, 10, -4 }, { -33677, 10, -4 }, { -30587, 10, -4 }, { -20587, 10, -4 }, { 256, 10, -3 }, { -4343, 10, -4 }, { 6483, 10, -4 }, { 6483, 10, -4 }, { -1219, 10, -3 }, { -19093, 10, -4 }, { -23016, 10, -4 }, { -23016, 10, -4 }, { -2897, 10, -4 }, { -11557, 10, -4 }, { 23314, 10, -4 }, { 31113, 10, -4 }, { -27708, 10, -4 }, { -31693, 10, -4 }, { 37818, 10, -4 }, { 38292, 10, -4 }, { 29537, 10, -4 }, { -39574, 10, -4 }, { -34231, 10, -4 }, { -16943, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 11, 11, 14, 20, 22, 23 }, aid2 { 13, 15, 20, 24, 13, 14, 15, 22, 23, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 462, 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 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 '00000371E07B38004000000000000000000000000001224000003000 0000000000004801E000001E04100000000C04E1D806338D82C004488C02A8D2D8008308806528 190888918E4CC88E263AE4B5BB8719A8EEC61378E9E798D9E28E80000000000000000000000000 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 2-(2-furylmethylcarbamoylamino)-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 "2-[[(2-furanylmethylamino)-oxomethyl]amino]-4,5,6,7-tetrah ydro-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 2-(furan-2-ylmethylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carb oxylate" }, { 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 2-(furan-2-ylmethylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carb oxylate" }, { 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 2-(furan-2-ylmethylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carb oxylate" }, { 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-(2-furfurylcarbamoylamino)-4,5,6,7-tetrahydrobenzothioph ene-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/C17H20N2O4S/c1-2-22-16(20)14-12-7-3-4-8-13(12)24- 15(14)19-17(21)18-10-11-6-5-9-23-11/h5-6,9H,2-4,7-8,10H2,1H3,(H2,18,19,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RLMLROXUPQCJFZ-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 { 35, 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 "348.11437830" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H20N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "348.4" }, { 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=C1CCCC2)NC(=O)NCC3=CC=CO3" }, { 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=C1CCCC2)NC(=O)NCC3=CC=CO3" }, { 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 { 109, 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 "348.11437830" } }, 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 } } }