PC-Compounds ::= { { id { id cid 5307352 }, 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 }, element { s, f, o, 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, 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 } }, bonds { aid1 { 1, 1, 1, 2, 3, 4, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 20, 20, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34 }, aid2 { 5, 18, 23, 35, 16, 21, 9, 10, 13, 14, 16, 48, 15, 20, 21, 11, 36, 37, 12, 38, 39, 12, 40, 41, 42, 43, 14, 44, 45, 46, 47, 18, 19, 17, 19, 24, 25, 49, 26, 50, 51, 22, 23, 27, 28, 25, 53, 52, 30, 31, 29, 54, 32, 55, 32, 58, 33, 56, 34, 57, 59, 35, 60, 35, 61 }, order { double, 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, double, single, single, double, single, single, single, single, single, single, single, single, double, double, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 1, above 5, top 18, bottom 23, below -1, 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 }, conformers { { x { { 108356, 10, -4 }, { 12155, 10, -3 }, { 67794, 10, -4 }, { 117695, 10, -4 }, { 108355, 10, -4 }, { 36179, 10, -4 }, { 62625, 10, -4 }, { 103356, 10, -4 }, { 32984, 10, -4 }, { 28155, 10, -4 }, { 22984, 10, -4 }, { 2, 10, 0 }, { 45724, 10, -4 }, { 5308, 10, -3 }, { 97121, 10, -4 }, { 69981, 10, -4 }, { 79526, 10, -4 }, { 99346, 10, -4 }, { 87216, 10, -4 }, { 99017, 10, -4 }, { 113356, 10, -4 }, { 119591, 10, -4 }, { 117365, 10, -4 }, { 81843, 10, -4 }, { 9182, 10, -3 }, { 10465, 10, -3 }, { 129496, 10, -4 }, { 124891, 10, -4 }, { 137186, 10, -4 }, { 100311, 10, -4 }, { 114622, 10, -4 }, { 134868, 10, -4 }, { 105945, 10, -4 }, { 120256, 10, -4 }, { 115917, 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 }, { 42874, 10, -4 }, { 50651, 10, -4 }, { 5593, 10, -3 }, { 48153, 10, -4 }, { 63981, 10, -4 }, { 85906, 10, -4 }, { 94579, 10, -4 }, { 93983, 10, -4 }, { 9327, 10, -3 }, { 77315, 10, -4 }, { 130805, 10, -4 }, { 123441, 10, -4 }, { 94129, 10, -4 }, { 117312, 10, -4 }, { 143103, 10, -4 }, { 139396, 10, -4 }, { 103255, 10, -4 }, { 126438, 10, -4 } }, y { { -26983, 10, -4 }, { 36983, 10, -4 }, { -3955, 10, -4 }, { 3933, 10, -4 }, { -36983, 10, -4 }, { -2129, 10, -3 }, { -20486, 10, -4 }, { -5076, 10, -4 }, { -11815, 10, -4 }, { -27258, 10, -4 }, { -11926, 10, -4 }, { -2147, 10, -3 }, { -24275, 10, -4 }, { -17501, 10, -4 }, { -12895, 10, -4 }, { -13712, 10, -4 }, { -16697, 10, -4 }, { -22644, 10, -4 }, { -9671, 10, -4 }, { 3933, 10, -4 }, { -5076, 10, -4 }, { -12895, 10, -4 }, { -22644, 10, -4 }, { -26852, 10, -4 }, { -29846, 10, -4 }, { 12196, 10, -4 }, { -9671, 10, -4 }, { -29846, 10, -4 }, { -16697, 10, -4 }, { 21206, 10, -4 }, { 11448, 10, -4 }, { -26852, 10, -4 }, { 29468, 10, -4 }, { 19711, 10, -4 }, { 2872, 10, -3 }, { -10458, 10, -4 }, { -5656, 10, -4 }, { -31911, 10, -4 }, { -31819, 10, -4 }, { -5753, 10, -4 }, { -10704, 10, -4 }, { -19011, 10, -4 }, { -26873, 10, -4 }, { -29781, 10, -4 }, { -28037, 10, -4 }, { -11995, 10, -4 }, { -13739, 10, -4 }, { -26536, 10, -4 }, { -3611, 10, -4 }, { 8262, 10, -4 }, { 314, 10, -4 }, { -35874, 10, -4 }, { -31087, 10, -4 }, { -3611, 10, -4 }, { -35874, 10, -4 }, { 21669, 10, -4 }, { 5862, 10, -4 }, { -14847, 10, -4 }, { -31087, 10, -4 }, { 35054, 10, -4 }, { 19247, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 15, 15, 17, 17, 18, 22, 22, 23, 24, 26, 26, 27, 28, 29, 30, 31, 33, 34 }, aid2 { 23, 18, 19, 19, 24, 25, 23, 27, 28, 25, 30, 31, 29, 32, 32, 33, 34, 35, 35 } } } } } }, 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 { 784, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 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 "2021.10.14" }, value binary '00000371E07B31004000000000000000000000000001600000003060 C0000580000000015000001F04100000000C08C1D80C30C183C0000A880225525040C20000250A 1008889D0864C8086032E09591942108609600E8C9871C88008E10000040000401002000008000 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 "5-[(4-fluorophenyl)methyl]-6,11-dioxo-N-(2-pyrrolidin-1-yl ethyl)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 "5-[(4-fluorophenyl)methyl]-6,11-dioxo-N-[2-(1-pyrrolidinyl )ethyl]-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 "5-[(4-fluorophenyl)methyl]-6,11-dioxo-N-(2-pyrrolid in-1-ylethyl)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 "2021.10.14" }, value sval "5-[(4-fluorophenyl)methyl]-6,11-dioxo-N-(2-pyrrolidin-1-yl ethyl)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 "2021.10.14" }, value sval "5-[(4-fluorophenyl)methyl]-6,11-bis(oxidanylidene)-N-(2-py rrolidin-1-ylethyl)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 "2021.10.14" }, value sval "5-(4-fluorobenzyl)-6,11-diketo-N-(2-pyrrolidinoethyl)benzo [b][1,4]benzothiazepine-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H26FN3O3S/c28-21-10-7-19(8-11-21)18-31-23-17-2 0(26(32)29-13-16-30-14-3-4-15-30)9-12-25(23)35(34)24-6-2-1-5-22(24)27(31)33/h1 -2,5-12,17H,3-4,13-16,18H2,(H,29,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DFTUJRGPIRVNGV-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 { 32, 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 "491.16789104" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H26FN3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "491.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCN(C1)CCNC(=O)C2=CC3=C(C=C2)S(=O)C4=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 "C1CCN(C1)CCNC(=O)C2=CC3=C(C=C2)S(=O)C4=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 { 889, 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 "491.16789104" } }, 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 } } }