
 SCHEMBL1278774

 47 49  0  0  0  0  0  0  0  0999 V2000
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    4.2848   -1.7815   -1.6069 C   0  0  0  0  0
    3.4785   -1.6701   -2.8876 C   0  0  0  0  0
    2.9692   -2.8278   -3.4962 C   0  0  0  0  0
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    0.6738   -1.3601   -7.5039 N   0  0  0  0  0
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    4.9570    0.7366    1.2832 O   0  0  0  0  0
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    5.9510   -3.0192    1.1834 C   0  0  0  0  0
    5.8954   -4.1444    2.0112 C   0  0  0  0  0
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    2.3932    0.6243   -5.1711 H   0  0  0  0  0
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    6.4989   -3.0694    0.2450 H   0  0  0  0  0
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    4.2202   -0.8345    3.1547 H   0  0  0  0  0
    4.3653   -6.0572    5.5679 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1278774

>  <PubChem CID>
57422382

>  <Formula>
C22H18N2O4S

>  <Molecular Weight>
406.456000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C22H18N2O4S/c23-14-17-6-8-19(9-7-17)16-24(15-18-4-2-1-3-5-18)29(27,28)21-12-10-20(11-13-21)22(25)26/h1-13H,15-16H2,(H,25,26)

>  <InChI Key>
OMEHUFNVMNYKJR-UHFFFAOYSA-N

