PC-Compounds ::= { { id { id cid 69446922 }, 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 }, element { s, f, f, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24 }, aid2 { 11, 15, 23, 25, 13, 14, 16, 19, 16, 17, 15, 17, 32, 10, 11, 12, 13, 26, 27, 14, 15, 16, 28, 29, 30, 31, 18, 20, 21, 22, 33, 34, 23, 35, 24, 36, 37, 38, 39, 25, 25, 40 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 46783, 10, -4 }, { 97619, 10, -4 }, { 107619, 10, -4 }, { 2, 10, 0 }, { 43211, 10, -4 }, { 59674, 10, -4 }, { 62619, 10, -4 }, { 62619, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 52619, 10, -4 }, { 49889, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 46318, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 39639, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 97619, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 65719, 10, -4 }, { 51787, 10, -4 }, { 50143, 10, -4 }, { 79519, 10, -4 }, { 79519, 10, -4 }, { 44254, 10, -4 }, { 35498, 10, -4 }, { 35024, 10, -4 }, { 95719, 10, -4 } }, y { { -16029, 10, -4 }, { -33962, 10, -4 }, { -16642, 10, -4 }, { -12982, 10, -4 }, { 17014, 10, -4 }, { 11633, 10, -4 }, { -25302, 10, -4 }, { -7982, 10, -4 }, { -2982, 10, -4 }, { 2018, 10, -4 }, { -12982, 10, -4 }, { 66, 10, -4 }, { -2982, 10, -4 }, { -17982, 10, -4 }, { -7982, 10, -4 }, { 9571, 10, -4 }, { -16642, 10, -4 }, { -16642, 10, -4 }, { 26519, 10, -4 }, { -25302, 10, -4 }, { -7982, 10, -4 }, { 33962, 10, -4 }, { -25302, 10, -4 }, { -7982, 10, -4 }, { -16642, 10, -4 }, { 6768, 10, -4 }, { 6768, 10, -4 }, { 2845, 10, -4 }, { -4058, 10, -4 }, { -22731, 10, -4 }, { -22731, 10, -4 }, { -2612, 10, -4 }, { 23599, 10, -4 }, { 31398, 10, -4 }, { -30671, 10, -4 }, { -2612, 10, -4 }, { 38103, 10, -4 }, { 38577, 10, -4 }, { 29822, 10, -4 }, { -2612, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 9, 12, 18, 18, 20, 21, 23, 24 }, aid2 { 11, 15, 11, 12, 15, 20, 21, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 509, 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 7 }, { 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 '00000371C07A39804000000000000000000000000001200000003440 0000000000004801C000001F04100000000C00A1D80A328982C004088C0221D258008300806508 19088811004CC808263AE0B59986318866C401E8E9C798BC0A8E80000000000000000000000000 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-[(3,4-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[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-[[(3,4-difluorophenyl)-oxomethyl]amino]-5,7-dihydro-4H-t hieno[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-[(3,4-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-car boxylate" }, { 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-[(3,4-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[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-[[3,4-bis(fluoranyl)phenyl]carbonylamino]-5,7-dihydro-4H-thieno[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-[(3,4-difluorobenzoyl)amino]-5,7-dihydro-4H-thieno[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/C17H15F2NO4S/c1-2-24-17(22)14-10-5-6-23-8-13(10)2 5-16(14)20-15(21)9-3-4-11(18)12(19)7-9/h3-4,7H,2,5-6,8H2,1H3,(H,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WDVRZQLBJQLCJR-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 "367.06898546" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H15F2NO4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "367.4" }, { 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=C1CCOC2)NC(=O)C3=CC(=C(C=C3)F)F" }, { 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=C1CCOC2)NC(=O)C3=CC(=C(C=C3)F)F" }, { 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 { 929, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "367.06898546" } }, 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 } } }