PC-Compounds ::= { { id { id cid 23700180 }, 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, na, 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, h, h }, charge { { aid 3, value 1 }, { aid 9, value -1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 4, 5, 5, 8, 9, 10, 10, 10, 11, 11, 12, 13, 13, 13, 14, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 25, 25, 25 }, aid2 { 18, 6, 7, 9, 11, 9, 24, 14, 25, 15, 15, 12, 14, 16, 12, 26, 27, 15, 18, 19, 17, 20, 28, 21, 29, 22, 23, 30, 21, 31, 32, 24, 33, 24, 34, 35, 36, 37 }, order { single, double, double, single, single, ionic, single, single, single, double, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 11, ltop 2, lbottom 26, right 12, rtop 27, rbottom 10, parity opposite, 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 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 } }, y { { -2, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { -5, 10, 0 }, { 3, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { 3, 10, 0 }, { 15, 10, -1 }, { 2, 10, 0 }, { -2, 10, 0 }, { 35, 10, -1 }, { -1, 10, 0 }, { 35, 10, -1 }, { 45, 10, -1 }, { -25, 10, -1 }, { -25, 10, -1 }, { 45, 10, -1 }, { 5, 10, 0 }, { -35, 10, -1 }, { -35, 10, -1 }, { -4, 10, 0 }, { 35, 10, -1 }, { 181, 10, -2 }, { 169, 10, -2 }, { 319, 10, -2 }, { 481, 10, -2 }, { -219, 10, -2 }, { 481, 10, -2 }, { 562, 10, -2 }, { -381, 10, -2 }, { -381, 10, -2 }, { 40369, 10, -4 }, { 381, 10, -2 }, { 29631, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 13, 13, 14, 16, 17, 18, 19, 20, 22, 23 }, aid2 { 14, 16, 18, 19, 17, 20, 21, 22, 23, 21, 24, 24 } } } } } }, 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 { 569, 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 6 }, { 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 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 "2021.05.07" }, value binary '00000371C07A39204400000000000000000000000000000000003060 00000000000000014000001F06004000000C0685D82AB206800004028802215210708208002425 00088801060EC80C263285B71B80312064C01108AD8798C8208E00000000000900000000000000 120000000000000000'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 "sodium;(2-chloro-4-fluoro-benzoyl)-[(E)-2-(2-methoxyphenyl )vinyl]sulfonyl-azanide" }, { 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 "sodium;[(2-chloro-4-fluorophenyl)-oxomethyl]-[(E)-2-(2-met hoxyphenyl)ethenyl]sulfonylazanide" }, { 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 "sodium;(2-chloro-4-fluorobenzoyl)-[(E)-2-(2-methoxy phenyl)ethenyl]sulfonylazanide" }, { 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 "sodium;(2-chloro-4-fluorobenzoyl)-[(E)-2-(2-methoxyphenyl) ethenyl]sulfonylazanide" }, { 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 "sodium;(2-chloranyl-4-fluoranyl-phenyl)carbonyl-[(E)-2-(2- methoxyphenyl)ethenyl]sulfonyl-azanide" }, { 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 "sodium;(2-chloro-4-fluoro-benzoyl)-[(E)-2-(2-methoxyphenyl )vinyl]sulfonyl-azanide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H13ClFNO4S.Na/c1-23-15-5-3-2-4-11(15)8-9-24(21 ,22)19-16(20)13-7-6-12(18)10-14(13)17;/h2-10H,1H3,(H,19,20);/q;+1/p-1/b9-8+;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DTLDGOJCETZYTJ-HRNDJLQDSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "391.0057292" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H12ClFNNaO4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "391.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC=C1C=CS(=O)(=O)[N-]C(=O)C2=C(C=C(C=C2)F)Cl.[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=CC=C1/C=C/S(=O)(=O)[N-]C(=O)C2=C(C=C(C=C2)F)Cl.[Na +]" }, { 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 { 698, 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 "391.0057292" } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }