PC-Compounds ::= { { id { id cid 60160136 }, 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 }, element { s, f, o, o, 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, 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, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 29, 31, 31, 32, 33, 33, 33 }, aid2 { 3, 4, 9, 16, 30, 20, 29, 20, 31, 32, 32, 14, 18, 15, 17, 19, 13, 23, 26, 13, 21, 15, 20, 34, 35, 36, 17, 37, 38, 39, 40, 21, 41, 42, 22, 43, 44, 23, 24, 25, 45, 27, 46, 28, 47, 31, 48, 49, 30, 50, 30, 51, 52, 53, 54, 55, 56, 33, 57, 58, 59 }, order { double, double, single, single, single, single, single, double, single, single, double, 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, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 9, top 15, bottom 20, below 34, 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 }, conformers { { x { { 77069, 10, -4 }, { 72884, 10, -4 }, { 67319, 10, -4 }, { 7273, 10, -3 }, { 112215, 10, -4 }, { 101416, 10, -4 }, { 35823, 10, -4 }, { 34013, 10, -4 }, { 86078, 10, -4 }, { 91078, 10, -4 }, { 61591, 10, -4 }, { 76373, 10, -4 }, { 66591, 10, -4 }, { 95088, 10, -4 }, { 97313, 10, -4 }, { 74844, 10, -4 }, { 81078, 10, -4 }, { 86078, 10, -4 }, { 95417, 10, -4 }, { 102906, 10, -4 }, { 77418, 10, -4 }, { 89784, 10, -4 }, { 68283, 10, -4 }, { 79812, 10, -4 }, { 94123, 10, -4 }, { 51646, 10, -4 }, { 74179, 10, -4 }, { 8849, 10, -3 }, { 113706, 10, -4 }, { 78518, 10, -4 }, { 45768, 10, -4 }, { 29945, 10, -4 }, { 2, 10, 0 }, { 94394, 10, -4 }, { 102899, 10, -4 }, { 101179, 10, -4 }, { 70978, 10, -4 }, { 69258, 10, -4 }, { 82458, 10, -4 }, { 75492, 10, -4 }, { 88199, 10, -4 }, { 92184, 10, -4 }, { 100451, 10, -4 }, { 99856, 10, -4 }, { 66994, 10, -4 }, { 77122, 10, -4 }, { 100306, 10, -4 }, { 53355, 10, -4 }, { 46074, 10, -4 }, { 67996, 10, -4 }, { 9118, 10, -3 }, { 119836, 10, -4 }, { 11463, 10, -3 }, { 107575, 10, -4 }, { 44059, 10, -4 }, { 51341, 10, -4 }, { 20648, 10, -4 }, { 13834, 10, -4 }, { 19352, 10, -4 } }, y { { -6849, 10, -4 }, { 52778, 10, -4 }, { -9075, 10, -4 }, { -15859, 10, -4 }, { -9431, 10, -4 }, { -22973, 10, -4 }, { -35552, 10, -4 }, { -52778, 10, -4 }, { -11188, 10, -4 }, { 10718, 10, -4 }, { -29552, 10, -4 }, { -36133, 10, -4 }, { -38212, 10, -4 }, { -6849, 10, -4 }, { 29, 10, -2 }, { 29, 10, -2 }, { 10718, 10, -4 }, { -21188, 10, -4 }, { 19728, 10, -4 }, { -13084, 10, -4 }, { -26188, 10, -4 }, { 2799, 10, -3 }, { -22121, 10, -4 }, { 27243, 10, -4 }, { 37, 10, -1 }, { -28507, 10, -4 }, { 35505, 10, -4 }, { 45262, 10, -4 }, { 457, 10, -4 }, { 44515, 10, -4 }, { -36597, 10, -4 }, { -43642, 10, -4 }, { -42597, 10, -4 }, { -1301, 10, -3 }, { 21, 10, -3 }, { 7747, 10, -4 }, { 7747, 10, -4 }, { 21, 10, -3 }, { 16763, 10, -4 }, { 13408, 10, -4 }, { -27014, 10, -4 }, { -20112, 10, -4 }, { 16109, 10, -4 }, { 24057, 10, -4 }, { -16056, 10, -4 }, { 21657, 10, -4 }, { 37463, 10, -4 }, { -22547, 10, -4 }, { -25789, 10, -4 }, { 35042, 10, -4 }, { 50848, 10, -4 }, { -467, 10, -4 }, { 6588, 10, -4 }, { 1382, 10, -4 }, { -42557, 10, -4 }, { -39315, 10, -4 }, { -36431, 10, -4 }, { -41949, 10, -4 }, { -48763, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 12, 12, 14, 21, 22, 22, 24, 25, 27, 28 }, aid2 { 13, 23, 13, 21, 20, 23, 24, 25, 27, 28, 30, 30 } } } } } }, 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 { 773, 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 11 }, { 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 10 }, { 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 '00000371E07BB9004000000000000000000000000001600000003000 0000058000000001C000001F04084000000C28E5DE0EBE8893080402AA0334F74C70C204043192 0018D801B874880A602AC0D131972008628000D888071080000E00000000000000000000000000 000000000000000000'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 "methyl 2-[[1-(2-acetoxyethyl)triazol-4-yl]methyl]-5-[(4-fluorophenyl)methyl]-1,1-dio xo-1,2,5-thiadiazepane-3-carboxylate" }, { 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 "2-[[1-(2-acetyloxyethyl)-4-triazolyl]methyl]-5-[(4-fluorop henyl)methyl]-1,1-dioxo-1,2,5-thiadiazepane-3-carboxylic acid methyl ester" }, { 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 "methyl 2-[[1-(2-acetyloxyethyl)triazol-4-yl]methyl]-5-[(4-fluorophenyl)methyl]-1,1-d ioxo-1,2,5-thiadiazepane-3-carboxylate" }, { 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 "methyl 2-[[1-(2-acetyloxyethyl)triazol-4-yl]methyl]-5-[(4-fluorophenyl)methyl]-1,1-d ioxo-1,2,5-thiadiazepane-3-carboxylate" }, { 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 "methyl 2-[[1-(2-acetyloxyethyl)-1,2,3-triazol-4-yl]methyl]-5-[(4-fluorophenyl)methyl ]-1,1-bis(oxidanylidene)-1,2,5-thiadiazepane-3-carboxylate" }, { 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 "2-[[1-(2-acetoxyethyl)triazol-4-yl]methyl]-5-(4-fluorobenz yl)-1,1-diketo-1,2,5-thiadiazepane-3-carboxylic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H26FN5O6S/c1-15(27)32-9-7-25-12-18(22-23-25)13 -26-19(20(28)31-2)14-24(8-10-33(26,29)30)11-16-3-5-17(21)6-4-16/h3-6,12,19H,7- 11,13-14H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FTZZQWACAMQATI-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 { -0, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "483.15878290" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H26FN5O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "483.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)OCCN1C=C(N=N1)CN2C(CN(CCS2(=O)=O)CC3=CC=C(C=C3)F)C(= O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)OCCN1C=C(N=N1)CN2C(CN(CCS2(=O)=O)CC3=CC=C(C=C3)F)C(= O)OC" }, { 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 { 132, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "483.15878290" } }, count { heavy-atom 33, 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 } } }