
 SCHEMBL1279479

 46 48  0  0  0  0  0  0  0  0999 V2000
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    2.4815    1.0053    3.6237 C   0  0  0  0  0
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    2.7096    0.0209    1.4133 C   0  0  0  0  0
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    4.1678   -0.7208   -0.5063 N   0  0  0  0  0
    4.0833   -1.1141   -1.9308 C   0  0  0  0  0
    4.0661    0.0049   -2.9534 C   0  0  0  0  0
    5.1280    0.9131   -3.0696 C   0  0  0  0  0
    5.1149    1.8889   -4.0646 C   0  0  0  0  0
    4.0634    1.9808   -4.9663 C   0  0  0  0  0
    3.0024    1.0858   -4.8694 C   0  0  0  0  0
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    6.1419    2.7429   -4.1640 F   0  0  0  0  0
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    6.0487   -3.6970    2.5594 C   0  0  0  0  0
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    2.1685   -0.5918   -3.8265 H   0  0  0  0  0
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    5.7366    0.1545    2.9926 H   0  0  0  0  0
    6.2232   -4.1470    6.8310 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1279479

>  <PubChem CID>
57422372

>  <Formula>
C21H18FNO4S

>  <Molecular Weight>
399.436000

>  <IUPAC Name>
4-[benzyl-[(3-fluorophenyl)methyl]sulfamoyl]benzoic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C21H18FNO4S/c22-19-8-4-7-17(13-19)15-23(14-16-5-2-1-3-6-16)28(26,27)20-11-9-18(10-12-20)21(24)25/h1-13H,14-15H2,(H,24,25)

>  <InChI Key>
JEZFCSUSQBVELK-UHFFFAOYSA-N

