PC-Compounds ::= { { id { id cid 4672365 }, 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, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35 }, aid2 { 20, 25, 29, 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, 34, 59, 32, 60, 61, 35, 62, 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, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, 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 { { 9734, 10, -3 }, { 79323, 10, -4 }, { 56778, 10, -4 }, { 106679, 10, -4 }, { 35863, 10, -4 }, { 51608, 10, -4 }, { 9234, 10, -3 }, { 34708, 10, -4 }, { 26773, 10, -4 }, { 24904, 10, -4 }, { 2, 10, 0 }, { 40032, 10, -4 }, { 42064, 10, -4 }, { 34244, 10, -4 }, { 58965, 10, -4 }, { 6851, 10, -3 }, { 762, 10, -2 }, { 70827, 10, -4 }, { 86105, 10, -4 }, { 8833, 10, -3 }, { 80804, 10, -4 }, { 88001, 10, -4 }, { 10234, 10, -3 }, { 108574, 10, -4 }, { 106349, 10, -4 }, { 93634, 10, -4 }, { 11848, 10, -3 }, { 113875, 10, -4 }, { 89295, 10, -4 }, { 103606, 10, -4 }, { 12617, 10, -3 }, { 123852, 10, -4 }, { 94929, 10, -4 }, { 109239, 10, -4 }, { 104901, 10, -4 }, { 42022, 10, -4 }, { 4052, 10, -3 }, { 21798, 10, -4 }, { 29933, 10, -4 }, { 26754, 10, -4 }, { 19212, 10, -4 }, { 14944, 10, -4 }, { 15903, 10, -4 }, { 44388, 10, -4 }, { 45133, 10, -4 }, { 44914, 10, -4 }, { 37136, 10, -4 }, { 29188, 10, -4 }, { 30656, 10, -4 }, { 393, 10, -2 }, { 52965, 10, -4 }, { 7489, 10, -3 }, { 66299, 10, -4 }, { 82254, 10, -4 }, { 83562, 10, -4 }, { 82967, 10, -4 }, { 119789, 10, -4 }, { 112425, 10, -4 }, { 106296, 10, -4 }, { 132087, 10, -4 }, { 12838, 10, -3 }, { 92239, 10, -4 }, { 115422, 10, -4 }, { 108393, 10, -4 } }, y { { -1599, 10, -3 }, { 32945, 10, -4 }, { 7038, 10, -4 }, { 14926, 10, -4 }, { -23215, 10, -4 }, { -9494, 10, -4 }, { 5916, 10, -4 }, { -13282, 10, -4 }, { -27384, 10, -4 }, { -11312, 10, -4 }, { -20027, 10, -4 }, { -32305, 10, -4 }, { -6509, 10, -4 }, { -4046, 10, -3 }, { -272, 10, -3 }, { -5705, 10, -4 }, { 1321, 10, -4 }, { -1586, 10, -3 }, { -1902, 10, -4 }, { -11652, 10, -4 }, { -18853, 10, -4 }, { 14926, 10, -4 }, { 5916, 10, -4 }, { -1902, 10, -4 }, { -11652, 10, -4 }, { 23188, 10, -4 }, { 1321, 10, -4 }, { -18854, 10, -4 }, { 32198, 10, -4 }, { 22441, 10, -4 }, { -5705, 10, -4 }, { -1586, 10, -3 }, { 4046, 10, -3 }, { 30703, 10, -4 }, { 39713, 10, -4 }, { -22499, 10, -4 }, { -1544, 10, -3 }, { -31084, 10, -4 }, { -32719, 10, -4 }, { -5395, 10, -4 }, { -8853, 10, -4 }, { -16439, 10, -4 }, { -2468, 10, -3 }, { -36717, 10, -4 }, { -28781, 10, -4 }, { -1003, 10, -4 }, { -2746, 10, -4 }, { -36872, 10, -4 }, { -45516, 10, -4 }, { -44048, 10, -4 }, { -15543, 10, -4 }, { 7381, 10, -4 }, { -20094, 10, -4 }, { -24882, 10, -4 }, { 19255, 10, -4 }, { 11306, 10, -4 }, { 7381, 10, -4 }, { -24882, 10, -4 }, { 16855, 10, -4 }, { -3855, 10, -4 }, { -20095, 10, -4 }, { 46046, 10, -4 }, { 3024, 10, -3 }, { 44835, 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-[(2-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-[(2-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-[(2-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-[(2-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-[(2-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-(2-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/c1-2-31-15-7-9-21(31)17-30-27(33)19- 13-14-26-24(16-19)32(18-20-8-3-5-11-23(20)29)28(34)22-10-4-6-12-25(22)35-26/h3 -6,8,10-14,16,21H,2,7,9,15,17-18H2,1H3,(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 "OZNNBFWRHMWTFO-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=C5F" }, { 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=C5F" }, { 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 } } }