PC-Compounds ::= { { id { id cid 60196438 }, 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 }, element { cl, s, na, o, o, o, o, n, 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 }, charge { { aid 3, value 1 }, { aid 8, value -1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 24, 25, 25, 25 }, aid2 { 12, 4, 5, 8, 17, 8, 22, 25, 11, 11, 11, 12, 13, 15, 16, 21, 15, 16, 26, 18, 19, 20, 27, 28, 18, 29, 30, 23, 31, 24, 32, 33, 34, 35, 23, 24, 36, 37, 38, 39, 40 }, order { single, double, double, single, single, ionic, single, single, double, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 2, lbottom 29, right 18, rtop 30, rbottom 14, 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, 38, 39, 40 }, conformers { { x { { 2, 10, 0 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 66401, 10, -4 }, { 68671, 10, -4 }, { 60201, 10, -4 } }, y { { -275, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 525, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -475, 10, -2 }, { -175, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { 225, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { 75, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { -575, 10, -2 }, { 425, 10, -2 }, { 375, 10, -2 }, { 375, 10, -2 }, { 575, 10, -2 }, { -294, 10, -2 }, { -456, 10, -2 }, { -456, 10, -2 }, { 106, 10, -2 }, { 94, 10, -2 }, { 244, 10, -2 }, { 244, 10, -2 }, { -575, 10, -2 }, { -637, 10, -2 }, { -575, 10, -2 }, { 406, 10, -2 }, { 406, 10, -2 }, { 52131, 10, -4 }, { 606, 10, -2 }, { 62869, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 12, 13, 14, 14, 19, 20, 22, 22 }, aid2 { 12, 13, 15, 16, 15, 16, 19, 20, 23, 24, 23, 24 } } } } } }, 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 { 556, 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 0 }, { 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 '00000371C07A38204400000000000000000000000000000000003060 00000000000000014000001E06004000000C0685D822B206800004028802215210708208002425 00088801060EC80C263285B71B80312064C01108AD8798C8008E6000002000010000C000004000 020000000000000000'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 "sodium;(2-chloro-4-methyl-benzoyl)-[(E)-2-(4-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 "2021.10.14" }, value sval "sodium;[(2-chloro-4-methylphenyl)-oxomethyl]-[(E)-2-(4-met hoxyphenyl)ethenyl]sulfonylazanide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;(2-chloro-4-methylbenzoyl)-[(E)-2-(4-methoxy phenyl)ethenyl]sulfonylazanide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "sodium;(2-chloro-4-methylbenzoyl)-[(E)-2-(4-methoxyphenyl) ethenyl]sulfonylazanide" }, { 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 "sodium;(2-chloranyl-4-methyl-phenyl)carbonyl-[(E)-2-(4-met hoxyphenyl)ethenyl]sulfonyl-azanide" }, { 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 "sodium;(2-chloro-4-methyl-benzoyl)-[(E)-2-(4-methoxyphenyl )vinyl]sulfonyl-azanide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H16ClNO4S.Na/c1-12-3-8-15(16(18)11-12)17(20)19 -24(21,22)10-9-13-4-6-14(23-2)7-5-13;/h3-11H,1-2H3,(H,19,20);/q;+1/p-1/b10-9+;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SHOKRELNZJPTJV-RRABGKBLSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "387.0308011" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H15ClNNaO4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "387.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=C(C=C1)C(=O)[N-]S(=O)(=O)C=CC2=CC=C(C=C2)OC)Cl.[Na +]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=C(C=C1)C(=O)[N-]S(=O)(=O)/C=C/C2=CC=C(C=C2)OC)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 "2021.10.14" }, value fval { 698, 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 "387.0308011" } }, 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 } } }