
 SCHEMBL1279128

 46 48  0  0  0  0  0  0  0  0999 V2000
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    0.0611    1.7974    1.9232 C   0  0  0  0  0
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    3.6576   -0.6767   -0.1540 N   0  0  0  0  0
    4.3191   -1.3280   -1.3245 C   0  0  0  0  0
    3.5141   -2.4171   -1.9942 C   0  0  0  0  0
    2.6810   -3.2836   -1.2732 C   0  0  0  0  0
    1.9398   -4.2677   -1.9329 C   0  0  0  0  0
    2.0551   -4.4252   -3.3140 C   0  0  0  0  0
    2.9199   -3.6047   -4.0345 C   0  0  0  0  0
    3.6405   -2.6153   -3.3723 C   0  0  0  0  0
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    5.9552   -0.6772    1.0105 O   0  0  0  0  0
    5.1973    1.5999   -0.0152 C   0  0  0  0  0
    4.4895    2.7860    0.2151 C   0  0  0  0  0
    4.7478    3.9119   -0.5676 C   0  0  0  0  0
    5.7440    3.8634   -1.5500 C   0  0  0  0  0
    6.5123    2.7002   -1.7108 C   0  0  0  0  0
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    3.0376   -3.7288   -5.1064 H   0  0  0  0  0
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    7.3098    2.6703   -2.4518 H   0  0  0  0  0
    6.8343    0.6629   -1.0826 H   0  0  0  0  0
    5.2628    6.5636   -3.1206 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
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M  END

>  <Chemical Name>
SCHEMBL1279128

>  <PubChem CID>
57422365

>  <Formula>
C21H18FNO4S

>  <Molecular Weight>
399.436000

>  <IUPAC Name>
4-[benzyl-[(2-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=C2F)S(=O)(=O)C3=CC=C(C=C3)C(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)CN(CC2=CC=CC=C2F)S(=O)(=O)C3=CC=C(C=C3)C(=O)O

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

>  <InChI Key>
RSRNGNJRMKTOEE-UHFFFAOYSA-N

