PC-Compounds ::= { { id { id cid 5215987 }, 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 }, element { s, f, 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, 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 } }, 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, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 18, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31 }, aid2 { 17, 22, 32, 12, 20, 7, 12, 42, 14, 18, 20, 8, 9, 33, 10, 34, 35, 11, 36, 37, 11, 38, 39, 40, 41, 13, 15, 16, 15, 17, 43, 19, 44, 19, 23, 45, 46, 47, 21, 22, 24, 25, 26, 27, 28, 48, 29, 49, 30, 50, 31, 51, 29, 52, 53, 32, 54, 32, 55 }, 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, double, single, single, double, single, double, single, 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 } }, 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 }, conformers { { x { { 91455, 10, -4 }, { 104649, 10, -4 }, { 50893, 10, -4 }, { 100794, 10, -4 }, { 45724, 10, -4 }, { 86455, 10, -4 }, { 36179, 10, -4 }, { 32984, 10, -4 }, { 28155, 10, -4 }, { 22984, 10, -4 }, { 2, 10, 0 }, { 5308, 10, -3 }, { 62625, 10, -4 }, { 8022, 10, -3 }, { 70315, 10, -4 }, { 64942, 10, -4 }, { 82445, 10, -4 }, { 82116, 10, -4 }, { 74919, 10, -4 }, { 96455, 10, -4 }, { 10269, 10, -3 }, { 100464, 10, -4 }, { 87749, 10, -4 }, { 112595, 10, -4 }, { 10799, 10, -3 }, { 8341, 10, -3 }, { 97721, 10, -4 }, { 120285, 10, -4 }, { 117967, 10, -4 }, { 89044, 10, -4 }, { 103355, 10, -4 }, { 99016, 10, -4 }, { 37217, 10, -4 }, { 39034, 10, -4 }, { 32267, 10, -4 }, { 24058, 10, -4 }, { 32354, 10, -4 }, { 23564, 10, -4 }, { 16906, 10, -4 }, { 14308, 10, -4 }, { 1696, 10, -3 }, { 4708, 10, -3 }, { 69005, 10, -4 }, { 60414, 10, -4 }, { 77678, 10, -4 }, { 77082, 10, -4 }, { 76369, 10, -4 }, { 113904, 10, -4 }, { 10654, 10, -3 }, { 77228, 10, -4 }, { 100411, 10, -4 }, { 126202, 10, -4 }, { 122495, 10, -4 }, { 86354, 10, -4 }, { 109537, 10, -4 } }, y { { -30551, 10, -4 }, { 33414, 10, -4 }, { -7523, 10, -4 }, { 365, 10, -4 }, { -24054, 10, -4 }, { -8645, 10, -4 }, { -2107, 10, -3 }, { -11594, 10, -4 }, { -27037, 10, -4 }, { -11705, 10, -4 }, { -2125, 10, -3 }, { -17281, 10, -4 }, { -20265, 10, -4 }, { -16463, 10, -4 }, { -1324, 10, -3 }, { -30421, 10, -4 }, { -26212, 10, -4 }, { 365, 10, -4 }, { -33414, 10, -4 }, { -8645, 10, -4 }, { -16463, 10, -4 }, { -26212, 10, -4 }, { 8627, 10, -4 }, { -1324, 10, -3 }, { -33414, 10, -4 }, { 17637, 10, -4 }, { 788, 10, -3 }, { -20266, 10, -4 }, { -30421, 10, -4 }, { 25899, 10, -4 }, { 16142, 10, -4 }, { 25152, 10, -4 }, { -27182, 10, -4 }, { -10238, 10, -4 }, { -5436, 10, -4 }, { -3169, 10, -3 }, { -31598, 10, -4 }, { -5532, 10, -4 }, { -10483, 10, -4 }, { -18791, 10, -4 }, { -26653, 10, -4 }, { -30104, 10, -4 }, { -718, 10, -3 }, { -34655, 10, -4 }, { 4694, 10, -4 }, { -3254, 10, -4 }, { -39442, 10, -4 }, { -718, 10, -3 }, { -39442, 10, -4 }, { 181, 10, -2 }, { 2294, 10, -4 }, { -18416, 10, -4 }, { -34656, 10, -4 }, { 31485, 10, -4 }, { 15679, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 14, 16, 17, 21, 21, 22, 23, 23, 24, 25, 26, 27, 28, 30, 31 }, aid2 { 15, 16, 15, 17, 19, 19, 22, 24, 25, 26, 27, 28, 29, 30, 31, 29, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 677, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B31004000000000000000000000000001800000003060 C0000580000000015000001F04100000000C28C1D80C30C183C00008880225525000820000250A 1008889D0864C8082032E09591842108609600E8C9871C88008E10000040000401002000008000 080200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-cyclopentyl-5-[(4-fluorophenyl)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 "2021.10.14" }, value sval "N-cyclopentyl-5-[(4-fluorophenyl)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 "2021.10.14" }, value sval "N-cyclopentyl-5-[(4-fluorophenyl)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 "2021.10.14" }, value sval "N-cyclopentyl-5-[(4-fluorophenyl)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 "2021.10.14" }, value sval "N-cyclopentyl-5-[(4-fluorophenyl)methyl]-6-oxidanylidene-b enzo[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 "2021.10.14" }, value sval "N-cyclopentyl-5-(4-fluorobenzyl)-6-keto-benzo[b][1,4]benzo thiazepine-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H23FN2O2S/c27-19-12-9-17(10-13-19)16-29-22-15- 18(25(30)28-20-5-1-2-6-20)11-14-24(22)32-23-8-4-3-7-21(23)26(29)31/h3-4,7-15,2 0H,1-2,5-6,16H2,(H,28,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KRHMAHKBOFGFPY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 52, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "446.14642732" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H23FN2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "446.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(C1)NC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3CC5=CC=C(C =C5)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC(C1)NC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3CC5=CC=C(C =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 "2021.10.14" }, value fval { 747, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "446.14642732" } }, count { heavy-atom 32, 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 } } }