PC-Compounds ::= { { id { id cid 69429527 }, 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 }, element { cl, s, f, f, f, f, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 5, 6, 7, 7, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 22, 8, 9, 11, 13, 26, 27, 27, 27, 19, 27, 16, 16, 30, 15, 17, 18, 15, 28, 16, 22, 23, 29, 20, 31, 21, 32, 20, 21, 33, 34, 24, 25, 35, 26, 36, 26, 37 }, order { single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 13, ltop 2, lbottom 28, right 15, rtop 12, rbottom 29, parity any, type planar } }, 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 }, conformers { { x { { 2, 10, 0 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 58301, 10, -4 }, { 68301, 10, -4 }, { 54641, 10, -4 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 } }, y { { -3183, 10, -3 }, { -683, 10, -3 }, { -6183, 10, -3 }, { 5817, 10, -3 }, { 6183, 10, -3 }, { 4451, 10, -3 }, { 4817, 10, -3 }, { -683, 10, -3 }, { -683, 10, -3 }, { -1683, 10, -3 }, { -1683, 10, -3 }, { 1817, 10, -3 }, { 317, 10, -3 }, { -3183, 10, -3 }, { 817, 10, -3 }, { -2183, 10, -3 }, { 2317, 10, -3 }, { 2317, 10, -3 }, { 3817, 10, -3 }, { 3317, 10, -3 }, { 3317, 10, -3 }, { -3683, 10, -3 }, { -3683, 10, -3 }, { -4683, 10, -3 }, { -4683, 10, -3 }, { -5183, 10, -3 }, { 5317, 10, -3 }, { 627, 10, -3 }, { 507, 10, -3 }, { -1993, 10, -3 }, { 2007, 10, -3 }, { 2007, 10, -3 }, { 3627, 10, -3 }, { 3627, 10, -3 }, { -3373, 10, -3 }, { -4993, 10, -3 }, { -4993, 10, -3 } }, style { annotation { aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 14, 14, 17, 18, 19, 19, 22, 23, 24, 25 }, aid2 { 17, 18, 15, 22, 23, 20, 21, 20, 21, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 642, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C07A39C04400000000000000000000000000000000003060 00000000000000014000001F06104000000C0685D838B006804004028802215210708208002425 00088801060EC80C263285B71B80312064C01108AD8798C8008E20000000000100004000000000 020000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-chloro-4-fluoro-N-[2-[4-(trifluoromethoxy)phenyl]vinylsu lfonyl]benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-chloro-4-fluoro-N-[2-[4-(trifluoromethoxy)phenyl]ethenyl sulfonyl]benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-chloro-4-fluoro-N-[2-[4-(trifluoromethoxy)phenyl] ethenylsulfonyl]benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-chloro-4-fluoro-N-[2-[4-(trifluoromethoxy)phenyl]ethenyl sulfonyl]benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-chloranyl-4-fluoranyl-N-[2-[4-(trifluoromethyloxy)phenyl ]ethenylsulfonyl]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-chloro-4-fluoro-N-[2-[4-(trifluoromethoxy)phenyl]vinylsu lfonyl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C16H10ClF4NO4S/c17-14-9-11(18)3-6-13(14)15(23)22- 27(24,25)8-7-10-1-4-12(5-2-10)26-16(19,20)21/h1-9H,(H,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CSYHAUPONBWQSD-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 47, 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 "422.9955193" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H10ClF4NO4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "423.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=CC=C1C=CS(=O)(=O)NC(=O)C2=C(C=C(C=C2)F)Cl)OC(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=CC=C1C=CS(=O)(=O)NC(=O)C2=C(C=C(C=C2)F)Cl)OC(F)(F)F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, 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 "422.9955193" } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }