
 SCHEMBL1615032

 46 48  0  0  0  0  0  0  0  0999 V2000
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    2.7154   -3.5514    2.7662 C   0  0  0  0  0
    3.3177   -2.4450    2.1685 C   0  0  0  0  0
    2.5306   -1.4943    1.5125 C   0  0  0  0  0
    1.1373   -1.5947    1.5451 C   0  0  0  0  0
    0.5386   -2.7003    2.1501 C   0  0  0  0  0
    3.3102   -0.0964    0.7300 S   0  0  0  0  0
    2.2589    0.8030    0.2993 O   0  0  0  0  0
    4.3260    0.3580    1.6570 O   0  0  0  0  0
    4.0521   -0.7194   -0.6480 N   0  0  0  0  0
    3.2613   -0.8833   -1.8817 C   0  0  0  0  0
    2.1994   -1.9589   -1.8613 C   0  0  0  0  0
    2.5262   -3.3169   -1.9783 C   0  0  0  0  0
    1.5240   -4.2937   -1.9799 C   0  0  0  0  0
    0.1773   -3.9262   -1.8627 C   0  0  0  0  0
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    0.8460   -1.6008   -1.7472 C   0  0  0  0  0
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   -0.6436   -6.1891   -1.8639 O   0  0  0  0  0
   -2.1043   -4.5019   -1.9631 O   0  0  0  0  0
    5.2747   -1.5335   -0.5553 C   0  0  0  0  0
    6.5138   -0.7924   -0.1240 C   0  0  0  0  0
    7.1690   -1.1071    1.0772 C   0  0  0  0  0
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    6.4723    0.5219   -2.0962 F   0  0  0  0  0
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    2.8112    0.0823   -2.1418 H   0  0  0  0  0
    3.5628   -3.6298   -2.0884 H   0  0  0  0  0
    1.7936   -5.3436   -2.0841 H   0  0  0  0  0
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    0.5641   -0.5531   -1.6450 H   0  0  0  0  0
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    5.0966   -2.3997    0.0876 H   0  0  0  0  0
    6.7787   -1.8782    1.7361 H   0  0  0  0  0
    8.8175   -0.6665    2.3967 H   0  0  0  0  0
    9.7436    1.1182    0.9433 H   0  0  0  0  0
    8.5994    1.6828   -1.1970 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
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  4  5  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL1615032

>  <PubChem CID>
57422394

>  <Formula>
C21H18FNO4S

>  <Molecular Weight>
399.436000

>  <IUPAC Name>
4-[[benzenesulfonyl-[(2-fluorophenyl)methyl]amino]methyl]benzoic acid

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)S(=O)(=O)N(CC2=CC=C(C=C2)C(=O)O)CC3=CC=CC=C3F

>  <Isomeric SMILES>
C1=CC=C(C=C1)S(=O)(=O)N(CC2=CC=C(C=C2)C(=O)O)CC3=CC=CC=C3F

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

>  <InChI Key>
GLZJPRAWXKLWRY-UHFFFAOYSA-N

