PC-Compounds ::= { { id { id cid 56673915 }, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, 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, 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, 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, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 25, 26, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 37, 37, 38, 38, 39 }, aid2 { 5, 23, 29, 35, 19, 27, 12, 13, 14, 18, 19, 60, 21, 25, 27, 11, 12, 15, 40, 11, 13, 16, 41, 42, 43, 44, 45, 46, 47, 17, 48, 49, 50, 51, 52, 53, 54, 55, 18, 56, 57, 58, 59, 20, 22, 24, 22, 23, 61, 26, 26, 62, 30, 63, 64, 65, 28, 29, 31, 32, 35, 36, 33, 66, 34, 67, 34, 68, 69, 37, 38, 70, 39, 71, 39, 72, 73 }, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, 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 1, above 5, top 23, bottom 29, below -1, parity any, type tetrahedral }, tetrahedral { center 9, above 11, top 12, bottom 15, below 40, parity any, type tetrahedral }, tetrahedral { center 10, above 11, top 13, bottom 16, below 41, 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, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { 125978, 10, -4 }, { 107962, 10, -4 }, { 85416, 10, -4 }, { 135317, 10, -4 }, { 125978, 10, -4 }, { 46445, 10, -4 }, { 80247, 10, -4 }, { 120978, 10, -4 }, { 29544, 10, -4 }, { 41276, 10, -4 }, { 31732, 10, -4 }, { 36901, 10, -4 }, { 48633, 10, -4 }, { 53802, 10, -4 }, { 2, 10, 0 }, { 43464, 10, -4 }, { 63346, 10, -4 }, { 70703, 10, -4 }, { 87604, 10, -4 }, { 97148, 10, -4 }, { 114743, 10, -4 }, { 104838, 10, -4 }, { 116969, 10, -4 }, { 99466, 10, -4 }, { 11664, 10, -3 }, { 109443, 10, -4 }, { 130978, 10, -4 }, { 137213, 10, -4 }, { 134988, 10, -4 }, { 122273, 10, -4 }, { 147118, 10, -4 }, { 142513, 10, -4 }, { 154808, 10, -4 }, { 15249, 10, -3 }, { 117934, 10, -4 }, { 132245, 10, -4 }, { 123567, 10, -4 }, { 137878, 10, -4 }, { 133539, 10, -4 }, { 28188, 10, -4 }, { 36715, 10, -4 }, { 25538, 10, -4 }, { 30937, 10, -4 }, { 39751, 10, -4 }, { 31973, 10, -4 }, { 51976, 10, -4 }, { 54355, 10, -4 }, { 56652, 10, -4 }, { 48874, 10, -4 }, { 2185, 10, -3 }, { 14083, 10, -4 }, { 1815, 10, -3 }, { 37414, 10, -4 }, { 4482, 10, -3 }, { 49514, 10, -4 }, { 60496, 10, -4 }, { 68274, 10, -4 }, { 73553, 10, -4 }, { 65775, 10, -4 }, { 81604, 10, -4 }, { 103529, 10, -4 }, { 94937, 10, -4 }, { 112201, 10, -4 }, { 111606, 10, -4 }, { 110892, 10, -4 }, { 148428, 10, -4 }, { 141064, 10, -4 }, { 160726, 10, -4 }, { 157019, 10, -4 }, { 134935, 10, -4 }, { 120877, 10, -4 }, { 144061, 10, -4 }, { 137032, 10, -4 } }, y { { -1454, 10, -3 }, { 34395, 10, -4 }, { 8488, 10, -4 }, { 16376, 10, -4 }, { -2454, 10, -3 }, { -15621, 10, -4 }, { -8043, 10, -4 }, { 7366, 10, -4 }, { -1941, 10, -3 }, { -32152, 10, -4 }, { -29168, 10, -4 }, { -12637, 10, -4 }, { -25379, 10, -4 }, { -8848, 10, -4 }, { -16426, 10, -4 }, { -4191, 10, -3 }, { -11832, 10, -4 }, { -5059, 10, -4 }, { -127, 10, -3 }, { -4254, 10, -4 }, { -452, 10, -4 }, { 2771, 10, -4 }, { -10201, 10, -4 }, { -1441, 10, -3 }, { 16376, 10, -4 }, { -17403, 10, -4 }, { 7366, 10, -4 }, { -452, 10, -4 }, { -10202, 10, -4 }, { 24638, 10, -4 }, { 2771, 10, -4 }, { -17403, 10, -4 }, { -4255, 10, -4 }, { -1441, 10, -3 }, { 33648, 10, -4 }, { 23891, 10, -4 }, { 4191, 10, -3 }, { 32153, 10, -4 }, { 41163, 10, -4 }, { -1336, 10, -3 }, { -36352, 10, -4 }, { -29453, 10, -4 }, { -35317, 10, -4 }, { -7131, 10, -4 }, { -8874, 10, -4 }, { -306, 10, -2 }, { -22993, 10, -4 }, { -3342, 10, -4 }, { -5085, 10, -4 }, { -10508, 10, -4 }, { -14575, 10, -4 }, { -22343, 10, -4 }, { -43266, 10, -4 }, { -4796, 10, -3 }, { -40554, 10, -4 }, { -17339, 10, -4 }, { -15595, 10, -4 }, { 447, 10, -4 }, { -1296, 10, -4 }, { -14093, 10, -4 }, { 8831, 10, -4 }, { -18644, 10, -4 }, { 20705, 10, -4 }, { 12757, 10, -4 }, { -23431, 10, -4 }, { 8831, 10, -4 }, { -23432, 10, -4 }, { -2405, 10, -4 }, { -18645, 10, -4 }, { 18305, 10, -4 }, { 47496, 10, -4 }, { 3169, 10, -3 }, { 46286, 10, -4 } }, style { annotation { wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 9, 10, 20, 20, 21, 21, 23, 24, 28, 28, 29, 30, 30, 31, 32, 33, 35, 36, 37, 38 }, aid2 { 29, 15, 16, 22, 24, 22, 23, 26, 26, 29, 31, 32, 35, 36, 33, 34, 34, 37, 38, 39, 39 } } } } } }, charge 0, 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 { 879, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 7 }, { 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 '00000371F07B31004000000000000000000000000000000000003C60 C1000580000000015000001F04100000000D08C1D80C32C183C0000A880225525040C20000250A 1008889D0864C8082032E0D591842108609600E8C9871C88008E10000040000401002000008000 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-[3-(3,5-dimethyl-1-piperidyl)propyl]-5-[(2-fluorophenyl) methyl]-6,11-dioxo-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-[3-(3,5-dimethyl-1-piperidinyl)propyl]-5-[(2-fluoropheny l)methyl]-6,11-dioxo-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-[3-(3,5-dimethylpiperidin-1-yl)propyl]-5-[(2-fluo rophenyl)methyl]-6,11-dioxobenzo[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-[3-(3,5-dimethylpiperidin-1-yl)propyl]-5-[(2-fluoropheny l)methyl]-6,11-dioxobenzo[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-[3-(3,5-dimethylpiperidin-1-yl)propyl]-5-[(2-fluoropheny l)methyl]-6,11-bis(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-[3-(3,5-dimethylpiperidino)propyl]-5-(2-fluorobenzyl)-6, 11-diketo-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/C31H34FN3O3S/c1-21-16-22(2)19-34(18-21)15-7-14-33 -30(36)23-12-13-29-27(17-23)35(20-24-8-3-5-10-26(24)32)31(37)25-9-4-6-11-28(25 )39(29)38/h3-6,8-13,17,21-22H,7,14-16,18-20H2,1-2H3,(H,33,36)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LREBZSFQVNJDOZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 48, 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 "547.23049129" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H34FN3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "547.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC(CN(C1)CCCNC(=O)C2=CC3=C(C=C2)S(=O)C4=CC=CC=C4C(=O)N3 CC5=CC=CC=C5F)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC(CN(C1)CCCNC(=O)C2=CC3=C(C=C2)S(=O)C4=CC=CC=C4C(=O)N3 CC5=CC=CC=C5F)C" }, { 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 { 889, 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 "547.23049129" } }, count { heavy-atom 39, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }