PC-Compounds ::= { { id { id cid 60326222 }, 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 }, 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, 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, 3, 4, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 21, 21, 22, 22, 23, 24, 24, 25, 26, 27, 27, 27 }, aid2 { 5, 6, 21, 27, 25, 8, 14, 20, 20, 22, 44, 9, 10, 28, 11, 29, 30, 12, 31, 32, 13, 33, 34, 13, 35, 36, 37, 38, 15, 16, 17, 39, 18, 40, 19, 41, 19, 42, 20, 23, 24, 23, 25, 43, 26, 45, 26, 46, 47, 48, 49 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, 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, 47, 48, 49 }, conformers { { x { { 3732, 10, -3 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 4232, 10, -3 }, { 3232, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 2556, 10, -3 }, { 23291, 10, -4 }, { 3176, 10, -3 } }, y { { -4317, 10, -3 }, { -2317, 10, -3 }, { 3183, 10, -3 }, { -1317, 10, -3 }, { -5183, 10, -3 }, { -3451, 10, -3 }, { -1317, 10, -3 }, { 3683, 10, -3 }, { 4683, 10, -3 }, { 3183, 10, -3 }, { 5183, 10, -3 }, { 3683, 10, -3 }, { 4683, 10, -3 }, { 2183, 10, -3 }, { 1683, 10, -3 }, { 1683, 10, -3 }, { 683, 10, -3 }, { 683, 10, -3 }, { 183, 10, -3 }, { -817, 10, -3 }, { -3817, 10, -3 }, { -2317, 10, -3 }, { -2817, 10, -3 }, { -4317, 10, -3 }, { -2817, 10, -3 }, { -3817, 10, -3 }, { -4817, 10, -3 }, { 3063, 10, -3 }, { 45754, 10, -4 }, { 52656, 10, -4 }, { 27081, 10, -4 }, { 27081, 10, -4 }, { 5658, 10, -3 }, { 5658, 10, -3 }, { 37907, 10, -4 }, { 31004, 10, -4 }, { 52656, 10, -4 }, { 45754, 10, -4 }, { 1993, 10, -3 }, { 1993, 10, -3 }, { 373, 10, -3 }, { 373, 10, -3 }, { -2507, 10, -3 }, { -1007, 10, -3 }, { -4937, 10, -3 }, { -4127, 10, -3 }, { -428, 10, -2 }, { -5127, 10, -3 }, { -53539, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 16, 17, 18, 21, 21, 22, 22, 24, 25 }, aid2 { 15, 16, 17, 18, 19, 19, 23, 24, 23, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 592, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 5 }, { 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 "2021.10.14" }, value binary '00000371E07A39004000000000000000000000000000000000003060 C0000000000000014000001F04100000000C1CA1D80AB2C782C0040A880225525070C20800252A 10088819066CC80C2632E4B59B86392CE4D411C8E98798DC02CE20000000200000004000000040 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(cyclohexoxy)-N-(2-fluoro-5-methylsulfonyl-phenyl)benzam ide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-cyclohexyloxy-N-(2-fluoro-5-methylsulfonylphenyl)benzami de" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-cyclohexyloxy-N-(2-fluoro-5-methylsulfonylphenyl) benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-cyclohexyloxy-N-(2-fluoro-5-methylsulfonylphenyl)benzami de" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-cyclohexyloxy-N-(2-fluoranyl-5-methylsulfonyl-phenyl)ben zamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-(cyclohexoxy)-N-(2-fluoro-5-mesyl-phenyl)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H22FNO4S/c1-27(24,25)17-11-12-18(21)19(13-17)2 2-20(23)14-7-9-16(10-8-14)26-15-5-3-2-4-6-15/h7-13,15H,2-6H2,1H3,(H,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZGYPZWBSFAIRDR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 39, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "391.12535752" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H22FNO4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "391.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CS(=O)(=O)C1=CC(=C(C=C1)F)NC(=O)C2=CC=C(C=C2)OC3CCCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CS(=O)(=O)C1=CC(=C(C=C1)F)NC(=O)C2=CC=C(C=C2)OC3CCCCC3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 808, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "391.12535752" } }, count { heavy-atom 27, 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 } } }