
 SCHEMBL1279120

 47 49  0  0  0  0  0  0  0  0999 V2000
    2.2322    1.9317    3.9689 C   0  0  0  0  0
    3.2467    2.5128    3.2120 C   0  0  0  0  0
    3.4587    2.1000    1.8958 C   0  0  0  0  0
    2.6637    1.0965    1.3226 C   0  0  0  0  0
    1.6597    0.5034    2.1019 C   0  0  0  0  0
    1.4416    0.9260    3.4162 C   0  0  0  0  0
    2.8553    0.7050   -0.1230 C   0  0  0  0  0
    3.6102   -0.5350   -0.3525 N   0  0  0  0  0
    3.0016   -1.5328   -1.2428 C   0  0  0  0  0
    2.7611   -1.0358   -2.6537 C   0  0  0  0  0
    1.4744   -1.0768   -3.2123 C   0  0  0  0  0
    1.2484   -0.6093   -4.5090 C   0  0  0  0  0
    2.3044   -0.1022   -5.2547 C   0  0  0  0  0
    3.5899   -0.0638   -4.7298 C   0  0  0  0  0
    3.8167   -0.5359   -3.4342 C   0  0  0  0  0
    2.0376    0.3527   -6.5114 O   0  0  0  0  0
    5.2542   -0.6050   -0.0281 S   0  0  0  0  0
    5.8719   -1.5721   -0.9108 O   0  0  0  0  0
    5.7718    0.7458    0.0620 O   0  0  0  0  0
    5.3101   -1.3277    1.5969 C   0  0  0  0  0
    4.9827   -2.6779    1.7507 C   0  0  0  0  0
    5.0956   -3.2763    3.0071 C   0  0  0  0  0
    5.5546   -2.5329    4.1024 C   0  0  0  0  0
    5.8918   -1.1817    3.9376 C   0  0  0  0  0
    5.7740   -0.5777    2.6830 C   0  0  0  0  0
    5.6804   -3.2163    5.4105 C   0  0  0  0  0
    5.2354   -4.3183    5.6819 O   0  0  0  0  0
    6.3930   -2.5087    6.3025 O   0  0  0  0  0
    2.0556    2.2661    4.9883 H   0  0  0  0  0
    3.8669    3.2954    3.6409 H   0  0  0  0  0
    4.2471    2.5741    1.3145 H   0  0  0  0  0
    1.0249   -0.2726    1.6834 H   0  0  0  0  0
    0.6447    0.4799    4.0056 H   0  0  0  0  0
    3.3236    1.5244   -0.6828 H   0  0  0  0  0
    1.8518    0.6178   -0.5604 H   0  0  0  0  0
    2.0517   -1.8438   -0.7883 H   0  0  0  0  0
    3.5972   -2.4511   -1.2922 H   0  0  0  0  0
    0.6341   -1.4693   -2.6436 H   0  0  0  0  0
    0.2501   -0.6398   -4.9368 H   0  0  0  0  0
    4.4257    0.3240   -5.3045 H   0  0  0  0  0
    4.8305   -0.5060   -3.0413 H   0  0  0  0  0
    2.8631    0.6883   -6.8994 H   0  0  0  0  0
    4.6621   -3.2720    0.8986 H   0  0  0  0  0
    4.8448   -4.3292    3.1267 H   0  0  0  0  0
    6.2531   -0.5920    4.7775 H   0  0  0  0  0
    6.0543    0.4658    2.5619 H   0  0  0  0  0
    6.4303   -3.0911    7.0898 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8 17  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 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  2  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 15 41  1  0  0  0
 16 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
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 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>
SCHEMBL1279120

>  <PubChem CID>
57422390

>  <Formula>
C21H19NO5S

>  <Molecular Weight>
397.445000

>  <IUPAC Name>
4-[benzyl-[(4-hydroxyphenyl)methyl]sulfamoyl]benzoic acid

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)CN(CC2=CC=C(C=C2)O)S(=O)(=O)C3=CC=C(C=C3)C(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)CN(CC2=CC=C(C=C2)O)S(=O)(=O)C3=CC=C(C=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C21H19NO5S/c23-19-10-6-17(7-11-19)15-22(14-16-4-2-1-3-5-16)28(26,27)20-12-8-18(9-13-20)21(24)25/h1-13,23H,14-15H2,(H,24,25)

>  <InChI Key>
KJMPZEBJZPBLBI-UHFFFAOYSA-N

