
 SCHEMBL1278819

 47 49  0  0  0  0  0  0  0  0999 V2000
    1.3138    2.1598    0.0054 C   0  0  0  0  0
    2.4273    1.2717   -0.0149 O   0  0  0  0  0
    3.6592    1.8725   -0.0019 C   0  0  0  0  0
    3.9119    3.0984    0.6255 C   0  0  0  0  0
    5.1763    3.6860    0.5507 C   0  0  0  0  0
    6.1995    3.0514   -0.1434 C   0  0  0  0  0
    5.9632    1.8172   -0.7453 C   0  0  0  0  0
    4.7011    1.1991   -0.6607 C   0  0  0  0  0
    4.4783   -0.0948   -1.4060 C   0  0  0  0  0
    3.9933   -1.2651   -0.6246 N   0  0  0  0  0
    3.0571   -2.1092   -1.4209 C   0  0  0  0  0
    3.7058   -2.7556   -2.6017 C   0  0  0  0  0
    3.9784   -4.0672   -2.9361 C   0  0  0  0  0
    4.6117   -4.0361   -4.2031 C   0  0  0  0  0
    4.6863   -2.7128   -4.5639 C   0  0  0  0  0
    4.1164   -1.9313   -3.6121 O   0  0  0  0  0
    5.1383   -2.1521    0.2576 S   0  0  0  0  0
    4.5039   -3.3611    0.7428 O   0  0  0  0  0
    6.3650   -2.2278   -0.5121 O   0  0  0  0  0
    5.4700   -1.1545    1.6989 C   0  0  0  0  0
    6.6073   -0.3463    1.7427 C   0  0  0  0  0
    6.9129    0.3688    2.9046 C   0  0  0  0  0
    6.1063    0.2379    4.0437 C   0  0  0  0  0
    4.9874   -0.6060    4.0058 C   0  0  0  0  0
    4.6652   -1.3008    2.8354 C   0  0  0  0  0
    6.4160    0.9473    5.3080 C   0  0  0  0  0
    5.7980    0.8450    6.3541 O   0  0  0  0  0
    7.4910    1.7533    5.2071 O   0  0  0  0  0
    0.4279    1.5912   -0.2930 H   0  0  0  0  0
    1.4376    2.9805   -0.7105 H   0  0  0  0  0
    1.1400    2.5431    1.0155 H   0  0  0  0  0
    3.1373    3.6201    1.1780 H   0  0  0  0  0
    5.3580    4.6464    1.0274 H   0  0  0  0  0
    7.1792    3.5157   -0.2197 H   0  0  0  0  0
    6.7728    1.3369   -1.2932 H   0  0  0  0  0
    5.3909   -0.3760   -1.9458 H   0  0  0  0  0
    3.7519    0.1512   -2.1925 H   0  0  0  0  0
    2.2242   -1.4826   -1.7644 H   0  0  0  0  0
    2.5936   -2.8651   -0.7777 H   0  0  0  0  0
    3.7543   -4.9375   -2.3349 H   0  0  0  0  0
    4.9777   -4.8740   -4.7809 H   0  0  0  0  0
    5.0884   -2.1893   -5.4194 H   0  0  0  0  0
    7.2641   -0.2655    0.8787 H   0  0  0  0  0
    7.7887    1.0123    2.9163 H   0  0  0  0  0
    4.3684   -0.7338    4.8938 H   0  0  0  0  0
    3.8069   -1.9693    2.8254 H   0  0  0  0  0
    7.5752    2.1384    6.1055 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 17  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
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 14 15  2  0  0  0
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 15 16  1  0  0  0
 15 42  1  0  0  0
 17 20  1  0  0  0
 17 19  2  0  0  0
 17 18  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
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 23 24  1  0  0  0
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 24 25  2  0  0  0
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 26 28  1  0  0  0
 26 27  2  0  0  0
 28 47  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL1278819

>  <PubChem CID>
57944927

>  <Formula>
C20H19NO6S

>  <Molecular Weight>
401.433000

>  <IUPAC Name>
4-[furan-2-ylmethyl-[(2-methoxyphenyl)methyl]sulfamoyl]benzoic acid

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=CC=C1CN(CC2=CC=CO2)S(=O)(=O)C3=CC=C(C=C3)C(=O)O

>  <Isomeric SMILES>
COC1=CC=CC=C1CN(CC2=CC=CO2)S(=O)(=O)C3=CC=C(C=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C20H19NO6S/c1-26-19-7-3-2-5-16(19)13-21(14-17-6-4-12-27-17)28(24,25)18-10-8-15(9-11-18)20(22)23/h2-12H,13-14H2,1H3,(H,22,23)

>  <InChI Key>
UOCGGLUFMCGMCT-UHFFFAOYSA-N

