PC-Compounds ::= { { id { id cid 60158806 }, 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 }, element { s, 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, 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, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 3, 4, 7, 14, 28, 18, 27, 18, 12, 16, 13, 15, 17, 11, 21, 26, 11, 20, 13, 18, 35, 36, 37, 15, 38, 39, 40, 41, 19, 42, 43, 20, 44, 45, 22, 23, 21, 46, 24, 47, 25, 48, 28, 49, 28, 50, 29, 51, 52, 53, 54, 55, 30, 31, 32, 56, 33, 57, 34, 58, 34, 59, 60 }, order { double, double, single, single, single, 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, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 7, top 13, bottom 18, below 35, 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 }, conformers { { x { { 45631, 10, -4 }, { 2, 10, 0 }, { 35882, 10, -4 }, { 41292, 10, -4 }, { 80778, 10, -4 }, { 69979, 10, -4 }, { 54641, 10, -4 }, { 59641, 10, -4 }, { 45547, 10, -4 }, { 6172, 10, -3 }, { 53809, 10, -4 }, { 63651, 10, -4 }, { 65876, 10, -4 }, { 43406, 10, -4 }, { 49641, 10, -4 }, { 54641, 10, -4 }, { 6398, 10, -3 }, { 71469, 10, -4 }, { 45981, 10, -4 }, { 58347, 10, -4 }, { 48351, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 36133, 10, -4 }, { 82268, 10, -4 }, { 2866, 10, -3 }, { 34347, 10, -4 }, { 24934, 10, -4 }, { 41976, 10, -4 }, { 23148, 10, -4 }, { 4019, 10, -3 }, { 30776, 10, -4 }, { 62956, 10, -4 }, { 71462, 10, -4 }, { 69742, 10, -4 }, { 3954, 10, -3 }, { 3782, 10, -3 }, { 51021, 10, -4 }, { 44055, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 69014, 10, -4 }, { 68418, 10, -4 }, { 44558, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 29933, 10, -4 }, { 35087, 10, -4 }, { 88399, 10, -4 }, { 83192, 10, -4 }, { 76137, 10, -4 }, { 20204, 10, -4 }, { 47812, 10, -4 }, { 17311, 10, -4 }, { 4492, 10, -3 }, { 29669, 10, -4 } }, y { { -21645, 10, -4 }, { -55984, 10, -4 }, { -2387, 10, -3 }, { -30655, 10, -4 }, { -24226, 10, -4 }, { -37768, 10, -4 }, { -25984, 10, -4 }, { -4077, 10, -4 }, { 23093, 10, -4 }, { 22609, 10, -4 }, { 28726, 10, -4 }, { -21645, 10, -4 }, { -11896, 10, -4 }, { -11896, 10, -4 }, { -4077, 10, -4 }, { -35984, 10, -4 }, { 4932, 10, -4 }, { -2788, 10, -3 }, { -40984, 10, -4 }, { 13195, 10, -4 }, { 13494, 10, -4 }, { -35984, 10, -4 }, { -50984, 10, -4 }, { -40984, 10, -4 }, { -55984, 10, -4 }, { 26466, 10, -4 }, { -14338, 10, -4 }, { -50984, 10, -4 }, { 36305, 10, -4 }, { 39678, 10, -4 }, { 42771, 10, -4 }, { 49518, 10, -4 }, { 5261, 10, -3 }, { 55984, 10, -4 }, { -27806, 10, -4 }, { -14586, 10, -4 }, { -7048, 10, -4 }, { -7048, 10, -4 }, { -14586, 10, -4 }, { 1967, 10, -4 }, { -1387, 10, -4 }, { -4181, 10, -3 }, { -34907, 10, -4 }, { 1313, 10, -4 }, { 9261, 10, -4 }, { 8589, 10, -4 }, { -29784, 10, -4 }, { -54084, 10, -4 }, { -37884, 10, -4 }, { -62184, 10, -4 }, { 26435, 10, -4 }, { 20355, 10, -4 }, { -15262, 10, -4 }, { -8207, 10, -4 }, { -13414, 10, -4 }, { 3567, 10, -3 }, { 4068, 10, -3 }, { 51609, 10, -4 }, { 56619, 10, -4 }, { 62084, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 12, 19, 19, 20, 22, 23, 24, 25, 29, 29, 30, 31, 32, 33 }, aid2 { 11, 21, 11, 20, 18, 22, 23, 21, 24, 25, 28, 28, 30, 31, 32, 33, 34, 34 } } } } } }, 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 { 768, 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 9 }, { 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 8 }, { 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 '00000371E07BB9004000000000000000000000000001600000003060 0000058000000001D000001F04084000000C28C5DE0EBE8893080402AA0334F74C70C204043192 0018D801B874880A602AC0D131952008628000D888071080000E00000000000000000000000000 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 5-[(1-benzyltriazol-4-yl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-t hiadiazepane-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-[(4-fluorophenyl)methyl]-1,1-dioxo-5-[[1-(phenylmethyl)- 4-triazolyl]methyl]-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 5-[(1-benzyltriazol-4-yl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-t hiadiazepane-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 5-[(1-benzyltriazol-4-yl)methyl]-2-[(4-fluorophenyl)methyl]-1,1-dioxo-1,2,5-t hiadiazepane-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-[(4-fluorophenyl)methyl]-1,1-bis(oxidanylidene)-5-[[1-(phenylmethyl)-1,2,3- triazol-4-yl]methyl]-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 "5-[(1-benzyltriazol-4-yl)methyl]-2-(4-fluorobenzyl)-1,1-di keto-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/C23H26FN5O4S/c1-33-23(30)22-17-27(15-21-16-28(26- 25-21)13-18-5-3-2-4-6-18)11-12-34(31,32)29(22)14-19-7-9-20(24)10-8-19/h2-10,16 ,22H,11-15,17H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GJSMXWAQQMZMFG-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 { 18, 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 "487.16895366" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H26FN5O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "487.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)C1CN(CCS(=O)(=O)N1CC2=CC=C(C=C2)F)CC3=CN(N=N3)CC4=C C=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(=O)C1CN(CCS(=O)(=O)N1CC2=CC=C(C=C2)F)CC3=CN(N=N3)CC4=C C=CC=C4" }, { 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 { 106, 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 "487.16895366" } }, count { heavy-atom 34, 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 } } }