PC-Compounds ::= { { id { id cid 1068324 }, 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 }, element { br, s, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24 }, aid2 { 25, 12, 17, 9, 13, 18, 20, 18, 19, 21, 25, 17, 19, 36, 10, 14, 15, 11, 26, 27, 12, 16, 13, 28, 29, 30, 31, 32, 33, 34, 35, 17, 18, 21, 22, 37, 38, 23, 39, 40, 41, 24, 42, 25, 43 }, order { single, single, single, single, single, single, single, double, double, 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, double, single, single, single, single, single, double, 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 }, conformers { { x { { 111097, 10, -4 }, { 56783, 10, -4 }, { 3, 10, 0 }, { 53211, 10, -4 }, { 69674, 10, -4 }, { 72619, 10, -4 }, { 93497, 10, -4 }, { 72619, 10, -4 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 2, 10, 0 }, { 25, 10, -1 }, { 56783, 10, -4 }, { 62619, 10, -4 }, { 59889, 10, -4 }, { 77619, 10, -4 }, { 56318, 10, -4 }, { 87619, 10, -4 }, { 49639, 10, -4 }, { 93497, 10, -4 }, { 103007, 10, -4 }, { 103007, 10, -4 }, { 42646, 10, -4 }, { 34675, 10, -4 }, { 34675, 10, -4 }, { 42646, 10, -4 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 30369, 10, -4 }, { 219, 10, -2 }, { 19631, 10, -4 }, { 75719, 10, -4 }, { 61787, 10, -4 }, { 60143, 10, -4 }, { 54254, 10, -4 }, { 45498, 10, -4 }, { 45024, 10, -4 }, { 91581, 10, -4 }, { 108023, 10, -4 } }, y { { -30741, 10, -4 }, { -1925, 10, -3 }, { -16203, 10, -4 }, { 13793, 10, -4 }, { 8412, 10, -4 }, { -28523, 10, -4 }, { -27953, 10, -4 }, { -11203, 10, -4 }, { -6203, 10, -4 }, { -1203, 10, -4 }, { -6203, 10, -4 }, { -16203, 10, -4 }, { -21203, 10, -4 }, { -6203, 10, -4 }, { 2457, 10, -4 }, { -3156, 10, -4 }, { -11203, 10, -4 }, { 635, 10, -3 }, { -19863, 10, -4 }, { 23298, 10, -4 }, { -19863, 10, -4 }, { 30741, 10, -4 }, { -11773, 10, -4 }, { -14863, 10, -4 }, { -24863, 10, -4 }, { 3547, 10, -4 }, { 3547, 10, -4 }, { -25952, 10, -4 }, { -25952, 10, -4 }, { -3, 10, -4 }, { -6203, 10, -4 }, { -12403, 10, -4 }, { 5557, 10, -4 }, { 7827, 10, -4 }, { -643, 10, -4 }, { -5833, 10, -4 }, { 20378, 10, -4 }, { 28177, 10, -4 }, { 34882, 10, -4 }, { 35356, 10, -4 }, { 266, 10, -2 }, { -5876, 10, -4 }, { -11219, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 7, 7, 11, 11, 16, 21, 23, 24 }, aid2 { 12, 17, 21, 25, 12, 16, 17, 23, 24, 25 } } } } } }, 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 { 531, 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 1 }, { 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 '00000371E07A38004010000000000000000000000001224000002400 0000000000004801E000001E04500000012C44A1D802328D82C004488C02A1D258028308806528 1D088811C64CE80E263AE4B4BF8719A8E6C411F8EBD7987F1E4E80000000000000000000000000 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 2-[(5-bromofuran-2-carbonyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran -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-[[(5-bromo-2-furanyl)-oxomethyl]amino]-5,5-dimethyl-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 2-[(5-bromofuran-2-carbonyl)amino]-5,5-dimethyl-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 2-[(5-bromofuran-2-carbonyl)amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran -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 2-[(5-bromanylfuran-2-yl)carbonylamino]-5,5-dimethyl-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 "2-[(5-bromo-2-furoyl)amino]-5,5-dimethyl-4,7-dihydrothieno [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/C17H18BrNO5S/c1-4-22-16(21)13-9-7-17(2,3)23-8-11( 9)25-15(13)19-14(20)10-5-6-12(18)24-10/h5-6H,4,7-8H2,1-3H3,(H,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GAIGENRJQXZCMC-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 { 43, 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 "427.00891" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H18BrNO5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "428.3" }, { 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(OC2)(C)C)NC(=O)C3=CC=C(O3)Br" }, { 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=C1CC(OC2)(C)C)NC(=O)C3=CC=C(O3)Br" }, { 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 { 106, 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 "427.00891" } }, count { heavy-atom 25, 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 } } }