PC-Compounds ::= { { id { id cid 56639560 }, 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, n, n, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 22, 23, 25, 25, 26, 26, 27, 27 }, aid2 { 20, 23, 28, 15, 24, 8, 11, 13, 12, 15, 40, 19, 24, 47, 9, 12, 29, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 14, 38, 39, 41, 42, 43, 16, 17, 18, 19, 44, 21, 45, 20, 21, 46, 23, 24, 25, 26, 27, 48, 28, 49, 28, 50 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 12, bottom 9, below 29, parity counterclockwise, 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 { { 9734, 10, -3 }, { 131156, 10, -4 }, { 56778, 10, -4 }, { 106679, 10, -4 }, { 35863, 10, -4 }, { 51608, 10, -4 }, { 9234, 10, -3 }, { 34708, 10, -4 }, { 24904, 10, -4 }, { 2, 10, 0 }, { 26773, 10, -4 }, { 42064, 10, -4 }, { 44578, 10, -4 }, { 44689, 10, -4 }, { 58965, 10, -4 }, { 6851, 10, -3 }, { 762, 10, -2 }, { 70827, 10, -4 }, { 86105, 10, -4 }, { 8833, 10, -3 }, { 80804, 10, -4 }, { 108574, 10, -4 }, { 106349, 10, -4 }, { 10234, 10, -3 }, { 11848, 10, -3 }, { 113875, 10, -4 }, { 12617, 10, -3 }, { 123852, 10, -4 }, { 4052, 10, -3 }, { 26754, 10, -4 }, { 19212, 10, -4 }, { 14944, 10, -4 }, { 15903, 10, -4 }, { 21798, 10, -4 }, { 29933, 10, -4 }, { 44914, 10, -4 }, { 37136, 10, -4 }, { 50696, 10, -4 }, { 46634, 10, -4 }, { 52965, 10, -4 }, { 3849, 10, -3 }, { 44758, 10, -4 }, { 50889, 10, -4 }, { 7489, 10, -3 }, { 66299, 10, -4 }, { 82254, 10, -4 }, { 8965, 10, -3 }, { 119789, 10, -4 }, { 112425, 10, -4 }, { 132087, 10, -4 } }, y { { -4394, 10, -4 }, { -11094, 10, -4 }, { 18634, 10, -4 }, { 26522, 10, -4 }, { -11619, 10, -4 }, { 2103, 10, -4 }, { 17512, 10, -4 }, { -1686, 10, -4 }, { 284, 10, -4 }, { -8431, 10, -4 }, { -15788, 10, -4 }, { 5087, 10, -4 }, { -16523, 10, -4 }, { -26522, 10, -4 }, { 8876, 10, -4 }, { 5892, 10, -4 }, { 12918, 10, -4 }, { -4263, 10, -4 }, { 9694, 10, -4 }, { -55, 10, -4 }, { -7257, 10, -4 }, { 9694, 10, -4 }, { -55, 10, -4 }, { 17512, 10, -4 }, { 12917, 10, -4 }, { -7257, 10, -4 }, { 5891, 10, -4 }, { -4264, 10, -4 }, { -3844, 10, -4 }, { 6202, 10, -4 }, { 2743, 10, -4 }, { -4842, 10, -4 }, { -13084, 10, -4 }, { -19487, 10, -4 }, { -21122, 10, -4 }, { 10594, 10, -4 }, { 885, 10, -3 }, { -17531, 10, -4 }, { -10673, 10, -4 }, { -3947, 10, -4 }, { -26591, 10, -4 }, { -32722, 10, -4 }, { -26453, 10, -4 }, { 18978, 10, -4 }, { -8498, 10, -4 }, { -13285, 10, -4 }, { 23098, 10, -4 }, { 18977, 10, -4 }, { -13285, 10, -4 }, { 7742, 10, -4 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 16, 16, 17, 18, 19, 20, 22, 22, 23, 25, 26, 27 }, aid2 { 12, 17, 18, 19, 21, 20, 21, 23, 25, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 { 592, 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 4 }, { 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 '00000371E07B31004000000000000000000000000001600000003060 00000580000000014000001F04100000000C28C1D80C32C183C00008880225525000820000250A 1008889D0864C8086032E09591942108609600E8C9871C88008E10000040000401002000008000 080200000000000000'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-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-9-fluoro-6-oxo-5H- benzo[b][1,4]benzothiazepine-3-carboxamide" }, { 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-[[(2R)-1-ethyl-2-pyrrolidinyl]methyl]-9-fluoro-6-oxo-5H- benzo[b][1,4]benzothiazepine-3-carboxamide" }, { 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-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-9-fl uoro-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide" }, { 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-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-9-fluoro-6-oxo-5H- benzo[b][1,4]benzothiazepine-3-carboxamide" }, { 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-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-9-fluoranyl-6-oxid anylidene-5H-benzo[b][1,4]benzothiazepine-3-carboxamide" }, { 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-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-9-fluoro-6-keto-5H -benzo[b][1,4]benzothiazepine-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H22FN3O2S/c1-2-25-9-3-4-15(25)12-23-20(26)13-5 -8-18-17(10-13)24-21(27)16-7-6-14(22)11-19(16)28-18/h5-8,10-11,15H,2-4,9,12H2, 1H3,(H,23,26)(H,24,27)/t15-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MYEFOCUAYUGPHR-OAHLLOKOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 32, 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 "399.14167629" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H22FN3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "399.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=C(C=CC(=C4)F)C(=O)N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1CCC[C@@H]1CNC(=O)C2=CC3=C(C=C2)SC4=C(C=CC(=C4)F)C(=O)N3" }, { 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 { 867, 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 "399.14167629" } }, count { heavy-atom 28, 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 } } }