PC-Compounds ::= { { id { id cid 26722795 }, 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 }, element { s, f, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 3, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 14, 14, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 4, 5, 8, 18, 28, 13, 17, 15, 9, 15, 31, 10, 12, 10, 14, 29, 13, 15, 20, 16, 30, 21, 16, 32, 33, 19, 34, 35, 36, 37, 38, 24, 25, 22, 39, 23, 40, 23, 41, 42, 26, 43, 27, 44, 28, 45, 28, 46 }, order { double, double, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single } }, 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 }, conformers { { x { { 2866, 10, -3 }, { 115263, 10, -4 }, { 71962, 10, -4 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 83913, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 111972, 10, -4 } }, y { { -2817, 10, -3 }, { 183, 10, -3 }, { 1683, 10, -3 }, { -3683, 10, -3 }, { -1951, 10, -3 }, { 183, 10, -3 }, { 183, 10, -3 }, { -2317, 10, -3 }, { -817, 10, -3 }, { -1317, 10, -3 }, { 1683, 10, -3 }, { -2817, 10, -3 }, { 2183, 10, -3 }, { -1317, 10, -3 }, { 683, 10, -3 }, { -2317, 10, -3 }, { 2183, 10, -3 }, { -3317, 10, -3 }, { 1683, 10, -3 }, { 2183, 10, -3 }, { 3183, 10, -3 }, { 3183, 10, -3 }, { 3683, 10, -3 }, { 683, 10, -3 }, { 2183, 10, -3 }, { 183, 10, -3 }, { 1683, 10, -3 }, { 683, 10, -3 }, { -1007, 10, -3 }, { -3437, 10, -3 }, { 493, 10, -3 }, { -1007, 10, -3 }, { -2627, 10, -3 }, { 2658, 10, -3 }, { 2658, 10, -3 }, { -278, 10, -2 }, { -3627, 10, -3 }, { -38539, 10, -4 }, { 1873, 10, -3 }, { 3493, 10, -3 }, { 3493, 10, -3 }, { 4303, 10, -3 }, { 373, 10, -3 }, { 2803, 10, -3 }, { -437, 10, -3 }, { 1993, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 11, 11, 12, 13, 14, 19, 19, 20, 21, 22, 24, 25, 26, 27 }, aid2 { 10, 12, 10, 14, 13, 20, 16, 21, 16, 24, 25, 22, 23, 23, 26, 27, 28, 28 } } } } } }, 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 { 612, 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 5 }, { 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 1 }, { 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 6 }, { 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 '00000371E07A39004000000000000000000000000000000000003060 C0000000000000015000001F04100000000C0CA1D80AB2C782C0040A880225525070C20800252A 10088819066CC80C2636E4B59B86396CE6F411C8E98798C8208E00000000200800000000000040 100000000000000000'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 "2-[(4-fluorophenyl)methoxy]-N-(3-methylsulfonylphenyl)benz amide" }, { 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)methoxy]-N-(3-methylsulfonylphenyl)benz amide" }, { 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 "2-[(4-fluorophenyl)methoxy]-N-(3-methylsulfonylphen yl)benzamide" }, { 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 "2-[(4-fluorophenyl)methoxy]-N-(3-methylsulfonylphenyl)benz amide" }, { 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 "2-[(4-fluorophenyl)methoxy]-N-(3-methylsulfonylphenyl)benz amide" }, { 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)oxy-N-(3-mesylphenyl)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H18FNO4S/c1-28(25,26)18-6-4-5-17(13-18)23-21(2 4)19-7-2-3-8-20(19)27-14-15-9-11-16(22)12-10-15/h2-13H,14H2,1H3,(H,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DODCJUGEQWLMMA-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 { 36, 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 "399.09405739" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H18FNO4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "399.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CS(=O)(=O)C1=CC=CC(=C1)NC(=O)C2=CC=CC=C2OCC3=CC=C(C=C3)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CS(=O)(=O)C1=CC=CC(=C1)NC(=O)C2=CC=CC=C2OCC3=CC=C(C=C3)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 { 808, 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 "399.09405739" } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }