PC-Compounds ::= { { id { id cid 60158807 }, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34 }, aid2 { 4, 5, 8, 15, 29, 35, 19, 28, 19, 13, 17, 14, 16, 18, 12, 22, 27, 12, 21, 14, 19, 36, 37, 38, 16, 39, 40, 41, 42, 20, 43, 44, 21, 45, 46, 23, 24, 22, 47, 25, 48, 26, 49, 29, 52, 29, 53, 30, 50, 51, 54, 55, 56, 31, 32, 33, 57, 34, 58, 35, 59, 35, 60 }, order { double, double, single, 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 } }, stereo { tetrahedral { center 13, above 8, top 14, bottom 19, below 36, 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 }, { 28991, 10, -4 }, { 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 }, { 29933, 10, -4 }, { 35087, 10, -4 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 88399, 10, -4 }, { 83192, 10, -4 }, { 76137, 10, -4 }, { 20204, 10, -4 }, { 47812, 10, -4 }, { 17311, 10, -4 }, { 4492, 10, -3 } }, y { { -26565, 10, -4 }, { -60903, 10, -4 }, { 60903, 10, -4 }, { -2879, 10, -3 }, { -35574, 10, -4 }, { -29146, 10, -4 }, { -42688, 10, -4 }, { -30903, 10, -4 }, { -8997, 10, -4 }, { 18173, 10, -4 }, { 17689, 10, -4 }, { 23806, 10, -4 }, { -26565, 10, -4 }, { -16815, 10, -4 }, { -16815, 10, -4 }, { -8997, 10, -4 }, { -40903, 10, -4 }, { 13, 10, -4 }, { -328, 10, -2 }, { -45903, 10, -4 }, { 8275, 10, -4 }, { 8574, 10, -4 }, { -40903, 10, -4 }, { -55903, 10, -4 }, { -45903, 10, -4 }, { -60903, 10, -4 }, { 21546, 10, -4 }, { -19258, 10, -4 }, { -55903, 10, -4 }, { 31386, 10, -4 }, { 34759, 10, -4 }, { 37852, 10, -4 }, { 44598, 10, -4 }, { 47691, 10, -4 }, { 51064, 10, -4 }, { -32726, 10, -4 }, { -19505, 10, -4 }, { -11968, 10, -4 }, { -11968, 10, -4 }, { -19505, 10, -4 }, { -2952, 10, -4 }, { -6307, 10, -4 }, { -4673, 10, -3 }, { -39827, 10, -4 }, { -3607, 10, -4 }, { 4342, 10, -4 }, { 367, 10, -3 }, { -34704, 10, -4 }, { -59003, 10, -4 }, { 21515, 10, -4 }, { 15435, 10, -4 }, { -42803, 10, -4 }, { -67103, 10, -4 }, { -20182, 10, -4 }, { -13127, 10, -4 }, { -18334, 10, -4 }, { 3075, 10, -3 }, { 3576, 10, -3 }, { 4669, 10, -3 }, { 517, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 11, 13, 20, 20, 21, 23, 24, 25, 26, 30, 30, 31, 32, 33, 34 }, aid2 { 12, 22, 12, 21, 19, 23, 24, 22, 25, 26, 29, 29, 31, 32, 33, 34, 35, 35 } } } } } }, 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 { 8, 10, 2 } }, { 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 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 '00000371E07BB9804000000000000000000000000001600000003060 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 2-[(4-fluorophenyl)methyl]-5-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl] -1,1-dioxo-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-[(4-fluorophenyl)methyl]-5-[[1-[(4-fluorophenyl)methyl]- 4-triazolyl]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-[(4-fluorophenyl)methyl]-5-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl] -1,1-dioxo-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-[(4-fluorophenyl)methyl]-5-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl] -1,1-dioxo-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-[(4-fluorophenyl)methyl]-5-[[1-[(4-fluorophenyl)methyl]-1,2,3-triazol-4-yl] 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-(4-fluorobenzyl)-5-[[1-(4-fluorobenzyl)triazol-4-yl]meth 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/C23H25F2N5O4S/c1-34-23(31)22-16-28(10-11-35(32,33 )30(22)13-18-4-8-20(25)9-5-18)14-21-15-29(27-26-21)12-17-2-6-19(24)7-3-17/h2-9 ,15,22H,10-14,16H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LYKHREHYBDQKPC-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 { 19, 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 "505.15953179" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H25F2N5O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "505.5" }, { 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=C(C=C4)F" }, { 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=C(C=C4)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "505.15953179" } }, 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 } } }