PC-Compounds ::= { { id { id cid 5080385 }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, 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, 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, h, h, h, h, h, h, h }, charge { { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 22, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 34, 34, 35 }, aid2 { 20, 25, 33, 15, 23, 8, 9, 12, 36, 13, 15, 51, 19, 22, 23, 10, 13, 37, 11, 38, 39, 11, 40, 41, 42, 43, 14, 44, 45, 46, 47, 48, 49, 50, 16, 17, 18, 19, 52, 21, 53, 20, 21, 54, 26, 55, 56, 24, 25, 27, 28, 29, 30, 31, 57, 32, 58, 33, 59, 34, 60, 32, 61, 62, 35, 35, 63, 64 }, 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, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 10, bottom 13, below 37, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { 109755, 10, -4 }, { 131627, 10, -4 }, { 69194, 10, -4 }, { 119094, 10, -4 }, { 37319, 10, -4 }, { 64024, 10, -4 }, { 104755, 10, -4 }, { 47123, 10, -4 }, { 32416, 10, -4 }, { 48279, 10, -4 }, { 39189, 10, -4 }, { 28604, 10, -4 }, { 5448, 10, -3 }, { 2, 10, 0 }, { 71381, 10, -4 }, { 80925, 10, -4 }, { 88616, 10, -4 }, { 83243, 10, -4 }, { 9852, 10, -3 }, { 100746, 10, -4 }, { 9322, 10, -3 }, { 100417, 10, -4 }, { 114755, 10, -4 }, { 12099, 10, -3 }, { 118765, 10, -4 }, { 10605, 10, -3 }, { 130895, 10, -4 }, { 126291, 10, -4 }, { 116022, 10, -4 }, { 101711, 10, -4 }, { 138585, 10, -4 }, { 136267, 10, -4 }, { 121655, 10, -4 }, { 107344, 10, -4 }, { 117317, 10, -4 }, { 38541, 10, -4 }, { 45452, 10, -4 }, { 2736, 10, -3 }, { 28319, 10, -4 }, { 5026, 10, -3 }, { 54329, 10, -4 }, { 34214, 10, -4 }, { 42349, 10, -4 }, { 32537, 10, -4 }, { 24566, 10, -4 }, { 5733, 10, -3 }, { 49552, 10, -4 }, { 16841, 10, -4 }, { 14665, 10, -4 }, { 23159, 10, -4 }, { 65381, 10, -4 }, { 87306, 10, -4 }, { 78714, 10, -4 }, { 94669, 10, -4 }, { 95978, 10, -4 }, { 95383, 10, -4 }, { 132205, 10, -4 }, { 124841, 10, -4 }, { 118712, 10, -4 }, { 95529, 10, -4 }, { 144503, 10, -4 }, { 140796, 10, -4 }, { 104654, 10, -4 }, { 120809, 10, -4 } }, y { { -22529, 10, -4 }, { 23418, 10, -4 }, { 5, 10, -2 }, { 8388, 10, -4 }, { -1785, 10, -3 }, { -16032, 10, -4 }, { -622, 10, -4 }, { -1982, 10, -3 }, { -26565, 10, -4 }, { -29754, 10, -4 }, { -33922, 10, -4 }, { -12946, 10, -4 }, { -13047, 10, -4 }, { -18042, 10, -4 }, { -9258, 10, -4 }, { -12243, 10, -4 }, { -5217, 10, -4 }, { -22398, 10, -4 }, { -844, 10, -3 }, { -1819, 10, -3 }, { -25391, 10, -4 }, { 8388, 10, -4 }, { -622, 10, -4 }, { -8441, 10, -4 }, { -1819, 10, -3 }, { 1665, 10, -3 }, { -5217, 10, -4 }, { -25392, 10, -4 }, { 15903, 10, -4 }, { 2566, 10, -3 }, { -12243, 10, -4 }, { -22398, 10, -4 }, { 24165, 10, -4 }, { 33922, 10, -4 }, { 33175, 10, -4 }, { -11772, 10, -4 }, { -1385, 10, -3 }, { -22977, 10, -4 }, { -31219, 10, -4 }, { -35628, 10, -4 }, { -28397, 10, -4 }, { -37622, 10, -4 }, { -39257, 10, -4 }, { -8153, 10, -4 }, { -8242, 10, -4 }, { -7541, 10, -4 }, { -9285, 10, -4 }, { -12708, 10, -4 }, { -21202, 10, -4 }, { -23377, 10, -4 }, { -22081, 10, -4 }, { 843, 10, -4 }, { -26632, 10, -4 }, { -3142, 10, -3 }, { 12717, 10, -4 }, { 4768, 10, -4 }, { 843, 10, -4 }, { -3142, 10, -3 }, { 10317, 10, -4 }, { 26123, 10, -4 }, { -10393, 10, -4 }, { -26633, 10, -4 }, { 39508, 10, -4 }, { 38297, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 16, 16, 17, 18, 19, 20, 24, 24, 25, 26, 26, 27, 28, 29, 30, 31, 33, 34 }, aid2 { 13, 17, 18, 19, 21, 20, 21, 25, 27, 28, 29, 30, 31, 32, 33, 34, 32, 35, 35 } } } } } }, charge 1, 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 { 754, 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 4 }, { 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 '00000371E07B31004000000000000000000000000001600000003060 C0000580000000015000001F04100000000C28C1D80C32C183C00008880225525000820000250A 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-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-5-[(3-fluoropheny l)methyl]-6-oxo-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-[(1-ethyl-2-pyrrolidin-1-iumyl)methyl]-5-[(3-fluoropheny l)methyl]-6-oxo-3-benzo[b][1,4]benzothiazepinecarboxamide" }, { 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-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-5-[(3-fluo rophenyl)methyl]-6-oxobenzo[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-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-5-[(3-fluoropheny l)methyl]-6-oxobenzo[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-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-5-[(3-fluoropheny l)methyl]-6-oxidanylidene-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-[(1-ethylpyrrolidin-1-ium-2-yl)methyl]-5-(3-fluorobenzyl )-6-keto-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/C28H28FN3O2S/c1-2-31-14-6-9-22(31)17-30-27(33)20- 12-13-26-24(16-20)32(18-19-7-5-8-21(29)15-19)28(34)23-10-3-4-11-25(23)35-26/h3 -5,7-8,10-13,15-16,22H,2,6,9,14,17-18H2,1H3,(H,30,33)/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HJHHRLIJLGIZMN-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 49, 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 "490.19645151" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H29FN3O2S+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "490.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC[NH+]1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3CC5=C C(=CC=C5)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC[NH+]1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3CC5=C C(=CC=C5)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 { 792, 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 "490.19645151" } }, count { heavy-atom 35, 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 } } }