PC-Compounds ::= { { id { id cid 60158810 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 7, 7, 8, 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, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 33 }, aid2 { 3, 4, 9, 17, 34, 20, 33, 20, 26, 29, 26, 30, 14, 18, 15, 16, 19, 13, 23, 24, 13, 21, 15, 20, 35, 36, 37, 17, 38, 39, 40, 41, 22, 42, 43, 21, 44, 45, 23, 27, 28, 46, 25, 47, 48, 26, 49, 50, 51, 31, 52, 32, 53, 30, 54, 55, 56, 57, 34, 58, 34, 59, 60, 61, 62 }, order { double, double, single, single, single, single, single, double, single, single, 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, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 9, top 15, bottom 20, 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, 61, 62 }, conformers { { x { { 56871, 10, -4 }, { 31239, 10, -4 }, { 47122, 10, -4 }, { 52532, 10, -4 }, { 92017, 10, -4 }, { 81218, 10, -4 }, { 27911, 10, -4 }, { 33369, 10, -4 }, { 65881, 10, -4 }, { 70881, 10, -4 }, { 56786, 10, -4 }, { 7296, 10, -3 }, { 65049, 10, -4 }, { 7489, 10, -3 }, { 77116, 10, -4 }, { 60881, 10, -4 }, { 54646, 10, -4 }, { 65881, 10, -4 }, { 75219, 10, -4 }, { 82709, 10, -4 }, { 69586, 10, -4 }, { 5722, 10, -3 }, { 59591, 10, -4 }, { 47373, 10, -4 }, { 45587, 10, -4 }, { 36173, 10, -4 }, { 4856, 10, -3 }, { 5722, 10, -3 }, { 2, 10, 0 }, { 23373, 10, -4 }, { 399, 10, -2 }, { 4856, 10, -3 }, { 93508, 10, -4 }, { 399, 10, -2 }, { 74196, 10, -4 }, { 82701, 10, -4 }, { 80981, 10, -4 }, { 6226, 10, -3 }, { 55294, 10, -4 }, { 5078, 10, -3 }, { 4906, 10, -3 }, { 68001, 10, -4 }, { 71986, 10, -4 }, { 80253, 10, -4 }, { 79658, 10, -4 }, { 55798, 10, -4 }, { 41173, 10, -4 }, { 46326, 10, -4 }, { 51787, 10, -4 }, { 46633, 10, -4 }, { 40686, 10, -4 }, { 4856, 10, -3 }, { 6259, 10, -3 }, { 14414, 10, -4 }, { 16741, 10, -4 }, { 24206, 10, -4 }, { 1735, 10, -3 }, { 3453, 10, -3 }, { 4856, 10, -3 }, { 99639, 10, -4 }, { 94432, 10, -4 }, { 87377, 10, -4 } }, y { { -18441, 10, -4 }, { -5278, 10, -3 }, { -20666, 10, -4 }, { -27451, 10, -4 }, { -21023, 10, -4 }, { -34564, 10, -4 }, { 37249, 10, -4 }, { 52481, 10, -4 }, { -2278, 10, -3 }, { -874, 10, -4 }, { 26296, 10, -4 }, { 25812, 10, -4 }, { 3193, 10, -3 }, { -18441, 10, -4 }, { -8692, 10, -4 }, { -874, 10, -4 }, { -8692, 10, -4 }, { -3278, 10, -3 }, { 8136, 10, -4 }, { -24676, 10, -4 }, { 16398, 10, -4 }, { -3778, 10, -3 }, { 16698, 10, -4 }, { 2967, 10, -3 }, { 39509, 10, -4 }, { 42882, 10, -4 }, { -3278, 10, -3 }, { -4778, 10, -3 }, { 43366, 10, -4 }, { 5278, 10, -3 }, { -3778, 10, -3 }, { -5278, 10, -3 }, { -11134, 10, -4 }, { -4778, 10, -3 }, { -24602, 10, -4 }, { -11382, 10, -4 }, { -3845, 10, -4 }, { 5171, 10, -4 }, { 1816, 10, -4 }, { -3845, 10, -4 }, { -11382, 10, -4 }, { -38606, 10, -4 }, { -31704, 10, -4 }, { 4517, 10, -4 }, { 12465, 10, -4 }, { 11793, 10, -4 }, { 29639, 10, -4 }, { 23559, 10, -4 }, { 3954, 10, -3 }, { 4562, 10, -3 }, { 47133, 10, -4 }, { -2658, 10, -3 }, { -5088, 10, -3 }, { 46056, 10, -4 }, { 38092, 10, -4 }, { 58924, 10, -4 }, { 5425, 10, -3 }, { -3468, 10, -3 }, { -5898, 10, -3 }, { -12058, 10, -4 }, { -5004, 10, -4 }, { -1021, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 12, 12, 14, 21, 22, 22, 27, 28, 31, 32 }, aid2 { 13, 23, 13, 21, 20, 23, 27, 28, 31, 32, 34, 34 } } } } } }, 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 { 772, 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 9 }, { 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 '00000371E07BB9004000000000000000000000000001624000003000 0000058000000001C000001F04084000000C28F5DE0FBE8893080402AA0334F74C70C204043192 0018D801B874881B602AC0D131B72008628000DE88071080000E00000000000000000000000000 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-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-2-[(4-fluorophenyl)met hyl]-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 "5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]-4-triazolyl]methyl]-2-[ (4-fluorophenyl)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 5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-2-[(4-fluorophenyl)met hyl]-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 5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-2-[(4-fluorophenyl)met hyl]-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 5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]-1,2,3-triazol-4-yl]methyl]-2-[(4-fluorophe nyl)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 "5-[[1-[2-(1,3-dioxolan-2-yl)ethyl]triazol-4-yl]methyl]-2-( 4-fluorobenzyl)-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/C21H28FN5O6S/c1-31-21(28)19-15-25(13-18-14-26(24- 23-18)7-6-20-32-9-10-33-20)8-11-34(29,30)27(19)12-16-2-4-17(22)5-3-16/h2-5,14, 19-20H,6-13,15H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OCESUZOSOBAARL-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 { 1, 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 "497.17443297" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H28FN5O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "497.5" }, { 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)CCC4O CCO4" }, { 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)CCC4O CCO4" }, { 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 { 125, 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 "497.17443297" } }, 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 } } }