PC-Compounds ::= { { id { id cid 51360523 }, 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 }, element { s, f, f, f, o, o, o, o, n, n, 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, 1, 2, 3, 4, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 34, 34, 36, 36, 37, 38, 38, 39, 39, 40 }, aid2 { 5, 6, 9, 15, 35, 35, 35, 17, 33, 40, 14, 18, 16, 17, 20, 13, 25, 30, 13, 22, 17, 19, 41, 16, 42, 43, 44, 45, 21, 46, 47, 48, 49, 50, 22, 51, 52, 23, 24, 25, 27, 53, 28, 54, 55, 27, 28, 29, 56, 57, 31, 32, 33, 58, 59, 34, 35, 36, 60, 38, 37, 61, 37, 62, 63, 39, 64, 40, 65, 66 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 9, top 17, bottom 19, 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 }, conformers { { x { { 35749, 10, -4 }, { 62079, 10, -4 }, { 75739, 10, -4 }, { 65739, 10, -4 }, { 26, 10, -1 }, { 3141, 10, -3 }, { 65743, 10, -4 }, { 26466, 10, -4 }, { 44758, 10, -4 }, { 49758, 10, -4 }, { 43927, 10, -4 }, { 38469, 10, -4 }, { 35664, 10, -4 }, { 53768, 10, -4 }, { 33524, 10, -4 }, { 39758, 10, -4 }, { 55993, 10, -4 }, { 44758, 10, -4 }, { 61586, 10, -4 }, { 54097, 10, -4 }, { 53419, 10, -4 }, { 48464, 10, -4 }, { 53419, 10, -4 }, { 62079, 10, -4 }, { 51837, 10, -4 }, { 70739, 10, -4 }, { 62079, 10, -4 }, { 70739, 10, -4 }, { 794, 10, -2 }, { 44226, 10, -4 }, { 794, 10, -2 }, { 8806, 10, -3 }, { 35719, 10, -4 }, { 8806, 10, -3 }, { 70739, 10, -4 }, { 9672, 10, -3 }, { 9672, 10, -3 }, { 34972, 10, -4 }, { 25257, 10, -4 }, { 2, 10, 0 }, { 53074, 10, -4 }, { 29658, 10, -4 }, { 27938, 10, -4 }, { 41138, 10, -4 }, { 34172, 10, -4 }, { 38653, 10, -4 }, { 42638, 10, -4 }, { 57721, 10, -4 }, { 66434, 10, -4 }, { 65452, 10, -4 }, { 59131, 10, -4 }, { 58536, 10, -4 }, { 48049, 10, -4 }, { 62079, 10, -4 }, { 57789, 10, -4 }, { 62079, 10, -4 }, { 76109, 10, -4 }, { 50297, 10, -4 }, { 4652, 10, -3 }, { 8806, 10, -3 }, { 8806, 10, -3 }, { 102089, 10, -4 }, { 102089, 10, -4 }, { 39701, 10, -4 }, { 22906, 10, -4 }, { 13817, 10, -4 } }, y { { -9983, 10, -4 }, { -64322, 10, -4 }, { -67982, 10, -4 }, { -50662, 10, -4 }, { -12209, 10, -4 }, { -18993, 10, -4 }, { 1991, 10, -4 }, { 51847, 10, -4 }, { -14322, 10, -4 }, { 7584, 10, -4 }, { 40387, 10, -4 }, { 25155, 10, -4 }, { 34754, 10, -4 }, { -9983, 10, -4 }, { -234, 10, -4 }, { 7584, 10, -4 }, { -234, 10, -4 }, { -24322, 10, -4 }, { -16218, 10, -4 }, { 16594, 10, -4 }, { -29322, 10, -4 }, { 24856, 10, -4 }, { -39322, 10, -4 }, { -24322, 10, -4 }, { 3427, 10, -3 }, { -39322, 10, -4 }, { -44322, 10, -4 }, { -29322, 10, -4 }, { -44322, 10, -4 }, { 50383, 10, -4 }, { -54322, 10, -4 }, { -39322, 10, -4 }, { 5564, 10, -3 }, { -59322, 10, -4 }, { -59322, 10, -4 }, { -44322, 10, -4 }, { -54322, 10, -4 }, { 65612, 10, -4 }, { 67982, 10, -4 }, { 59476, 10, -4 }, { -16144, 10, -4 }, { 4613, 10, -4 }, { -2924, 10, -4 }, { 13629, 10, -4 }, { 10274, 10, -4 }, { -23246, 10, -4 }, { -30148, 10, -4 }, { -21066, 10, -4 }, { -20084, 10, -4 }, { -11371, 10, -4 }, { 12975, 10, -4 }, { 20923, 10, -4 }, { -42422, 10, -4 }, { -18122, 10, -4 }, { 36009, 10, -4 }, { -50522, 10, -4 }, { -26222, 10, -4 }, { 49124, 10, -4 }, { 56143, 10, -4 }, { -33122, 10, -4 }, { -65522, 10, -4 }, { -41222, 10, -4 }, { -57422, 10, -4 }, { 69621, 10, -4 }, { 73719, 10, -4 }, { 59012, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 11, 11, 12, 12, 14, 21, 21, 22, 23, 24, 26, 26, 29, 29, 31, 32, 33, 34, 36, 38, 39 }, aid2 { 33, 40, 13, 25, 13, 22, 19, 23, 24, 25, 27, 28, 27, 28, 31, 32, 34, 36, 38, 37, 37, 39, 40 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 972, 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 10 }, { 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 0 }, { 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 '00000371E07BB9804000000000000000000000000001624000003060 0000058000000001F400001F04084000000C2CE5DE16BE8493080442AA03BD77D470C20C0435B2 0018D801BE7CC80E6632C4F53B973928E4C611D8A9879891C20EC0000000001000008000000000 200000000000000000'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 "5-[[1-(2-furylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dio xo-2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one" }, { 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 "5-[[1-(2-furanylmethyl)-4-triazolyl]methyl]-3-methyl-1,1-d ioxo-2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one" }, { 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 "5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-1,1- dioxo-2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one" }, { 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 "5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-1,1- dioxo-2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1,2,5-thiadiazepan-4-one" }, { 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 "5-[[1-(furan-2-ylmethyl)-1,2,3-triazol-4-yl]methyl]-3-meth yl-1,1-bis(oxidanylidene)-2-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]-1,2, 5-thiadiazepan-4-one" }, { 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 "5-[[1-(2-furfuryl)triazol-4-yl]methyl]-1,1-diketo-3-methyl -2-[4-[2-(trifluoromethyl)phenyl]benzyl]-1,2,5-thiadiazepan-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H26F3N5O4S/c1-19-26(36)33(16-22-17-34(32-31-22 )18-23-5-4-13-39-23)12-14-40(37,38)35(19)15-20-8-10-21(11-9-20)24-6-2-3-7-25(2 4)27(28,29)30/h2-11,13,17,19H,12,14-16,18H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YQDQDKPWWIESSG-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 { 32, 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 "573.16575999" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H26F3N5O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "573.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1C(=O)N(CCS(=O)(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C(F)(F)F)C C4=CN(N=N4)CC5=CC=CO5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1C(=O)N(CCS(=O)(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C(F)(F)F)C C4=CN(N=N4)CC5=CC=CO5" }, { 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 { 11, 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 "573.16575999" } }, count { heavy-atom 40, 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 } } }