PC-Compounds ::= { { id { id cid 43955019 }, 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 }, element { s, f, o, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30 }, aid2 { 4, 5, 10, 12, 31, 15, 24, 14, 22, 13, 14, 16, 22, 25, 44, 11, 15, 32, 14, 33, 34, 13, 17, 18, 19, 22, 35, 36, 20, 37, 21, 38, 23, 39, 21, 40, 41, 24, 42, 43, 26, 45, 46, 27, 28, 29, 47, 30, 48, 31, 49, 31, 50 }, order { double, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 1, top 11, bottom 15, below 32, parity any, 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 }, conformers { { x { { 49488, 10, -4 }, { 48178, 10, -4 }, { 23514, 10, -4 }, { 55723, 10, -4 }, { 47263, 10, -4 }, { 33504, 10, -4 }, { 34827, 10, -4 }, { 49488, 10, -4 }, { 46608, 10, -4 }, { 39739, 10, -4 }, { 354, 10, -2 }, { 57306, 10, -4 }, { 57306, 10, -4 }, { 39739, 10, -4 }, { 33504, 10, -4 }, { 51713, 10, -4 }, { 66246, 10, -4 }, { 66246, 10, -4 }, { 36164, 10, -4 }, { 75306, 10, -4 }, { 75306, 10, -4 }, { 44382, 10, -4 }, { 27818, 10, -4 }, { 2, 10, 0 }, { 39277, 10, -4 }, { 41502, 10, -4 }, { 51058, 10, -4 }, { 34172, 10, -4 }, { 53283, 10, -4 }, { 36397, 10, -4 }, { 45953, 10, -4 }, { 33578, 10, -4 }, { 30552, 10, -4 }, { 30552, 10, -4 }, { 55077, 10, -4 }, { 57426, 10, -4 }, { 66174, 10, -4 }, { 66174, 10, -4 }, { 41969, 10, -4 }, { 80664, 10, -4 }, { 80664, 10, -4 }, { 2754, 10, -3 }, { 14023, 10, -4 }, { 52532, 10, -4 }, { 35914, 10, -4 }, { 33564, 10, -4 }, { 55603, 10, -4 }, { 28247, 10, -4 }, { 59208, 10, -4 }, { 31852, 10, -4 } }, y { { 36914, 10, -4 }, { -57655, 10, -4 }, { 42058, 10, -4 }, { 44732, 10, -4 }, { 46663, 10, -4 }, { 8851, 10, -4 }, { 84, 10, -3 }, { 14444, 10, -4 }, { -11857, 10, -4 }, { 34688, 10, -4 }, { 25679, 10, -4 }, { 30679, 10, -4 }, { 20679, 10, -4 }, { 16669, 10, -4 }, { 42507, 10, -4 }, { 4695, 10, -4 }, { 36025, 10, -4 }, { 15332, 10, -4 }, { 52146, 10, -4 }, { 30887, 10, -4 }, { 20471, 10, -4 }, { -2107, 10, -4 }, { 57655, 10, -4 }, { 5142, 10, -3 }, { -18658, 10, -4 }, { -28408, 10, -4 }, { -31355, 10, -4 }, { -35209, 10, -4 }, { -41104, 10, -4 }, { -44958, 10, -4 }, { -47906, 10, -4 }, { 33994, 10, -4 }, { 29544, 10, -4 }, { 21813, 10, -4 }, { -514, 10, -4 }, { 7103, 10, -4 }, { 42225, 10, -4 }, { 9133, 10, -4 }, { 54325, 10, -4 }, { 34008, 10, -4 }, { 1735, 10, -3 }, { 63849, 10, -4 }, { 5307, 10, -3 }, { -13684, 10, -4 }, { -1345, 10, -3 }, { -21066, 10, -4 }, { -27138, 10, -4 }, { -33382, 10, -4 }, { -42932, 10, -4 }, { -49176, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 10, 12, 12, 13, 15, 17, 18, 19, 20, 23, 26, 26, 27, 28, 29, 30 }, aid2 { 15, 24, 15, 13, 17, 18, 19, 20, 21, 23, 21, 24, 27, 28, 29, 30, 31, 31 } } } } } }, 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 { 762, 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 '00000371E07B39004000000000000000000000000001200000003060 0000058000000001D000001F04100000000C0CE5D80EB0C583C0044A8802AD52D070C20800252A 1008889D8E6CC80C6632E4B5BB963928E4D611E8E987BFC8208E00000000000001000000000000 000200000000000000'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 "N-[(4-fluorophenyl)methyl]-2-[2-(2-furyl)-1,1,4-trioxo-2,3 -dihydro-1lambda6,5-benzothiazepin-5-yl]acetamide" }, { 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 "N-[(4-fluorophenyl)methyl]-2-[2-(2-furanyl)-1,1,4-trioxo-2 ,3-dihydro-1lambda6,5-benzothiazepin-5-yl]acetamide" }, { 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 "N-[(4-fluorophenyl)methyl]-2-[2-(furan-2-yl)-1,1,4- trioxo-2,3-dihydro-1λ6,5-benzothiazepin-5-yl]acetamide" }, { 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 "N-[(4-fluorophenyl)methyl]-2-[2-(furan-2-yl)-1,1,4-trioxo- 2,3-dihydro-1lambda6,5-benzothiazepin-5-yl]acetamide" }, { 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 "N-[(4-fluorophenyl)methyl]-2-[2-(furan-2-yl)-1,1,4-tris(ox idanylidene)-2,3-dihydro-1lambda6,5-benzothiazepin-5-yl]ethanamide" }, { 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 "N-(4-fluorobenzyl)-2-[2-(2-furyl)-1,1,4-triketo-2,3-dihydr o-1lambda6,5-benzothiazepin-5-yl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H19FN2O5S/c23-16-9-7-15(8-10-16)13-24-21(26)14 -25-17-4-1-2-6-19(17)31(28,29)20(12-22(25)27)18-5-3-11-30-18/h1-11,20H,12-14H2 ,(H,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OIUWIAUWZUGJDB-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 { 18, 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 "442.09987105" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H19FN2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "442.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C(S(=O)(=O)C2=CC=CC=C2N(C1=O)CC(=O)NCC3=CC=C(C=C3)F)C4=C C=CO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1C(S(=O)(=O)C2=CC=CC=C2N(C1=O)CC(=O)NCC3=CC=C(C=C3)F)C4=C C=CO4" }, { 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 { 105, 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 "442.09987105" } }, count { heavy-atom 31, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }