
 SCHEMBL1279380

 50 52  0  0  0  0  0  0  0  0999 V2000
    3.8734   -1.6201    1.3540 C   0  0  0  0  0
    3.4023   -0.7967    0.2960 O   0  0  0  0  0
    3.9434    0.4545    0.1937 C   0  0  0  0  0
    3.3494    1.2609   -0.7769 C   0  0  0  0  0
    3.7803    2.5734   -0.9711 C   0  0  0  0  0
    4.8287    3.1018   -0.2027 C   0  0  0  0  0
    5.4430    2.2808    0.7505 C   0  0  0  0  0
    4.9973    0.9663    0.9523 C   0  0  0  0  0
    5.2265    4.5524   -0.3698 C   0  0  0  0  0
    6.4875    4.8422   -1.1253 N   0  0  0  0  0
    6.5219    4.2067   -2.4777 C   0  0  0  0  0
    7.9226    3.8998   -2.9669 C   0  0  0  0  0
    8.5037    4.6679   -3.9906 C   0  0  0  0  0
    9.8095    4.4218   -4.4134 C   0  0  0  0  0
   10.5319    3.3893   -3.8319 C   0  0  0  0  0
    9.9721    2.6000   -2.8339 C   0  0  0  0  0
    8.6705    2.8573   -2.3955 C   0  0  0  0  0
   11.7877    3.1546   -4.2353 F   0  0  0  0  0
    6.7770    6.5488   -1.2015 S   0  0  0  0  0
    7.8825    6.8320   -2.0858 O   0  0  0  0  0
    5.4981    7.2019   -1.4031 O   0  0  0  0  0
    7.3379    6.9411    0.4416 C   0  0  0  0  0
    6.4396    7.4291    1.3946 C   0  0  0  0  0
    6.9110    7.8153    2.6521 C   0  0  0  0  0
    8.2817    7.7447    2.9417 C   0  0  0  0  0
    9.1781    7.2823    1.9692 C   0  0  0  0  0
    8.7080    6.8758    0.7191 C   0  0  0  0  0
    8.8271    8.1697    4.2522 C   0  0  0  0  0
   10.0034    8.3363    4.5160 O   0  0  0  0  0
    7.8700    8.3280    5.1829 O   0  0  0  0  0
    3.2987   -2.5515    1.3322 H   0  0  0  0  0
    3.7062   -1.1494    2.3285 H   0  0  0  0  0
    4.9282   -1.8752    1.2121 H   0  0  0  0  0
    2.5311    0.8679   -1.3761 H   0  0  0  0  0
    3.2795    3.1835   -1.7202 H   0  0  0  0  0
    6.2564    2.6662    1.3622 H   0  0  0  0  0
    5.4886    0.3711    1.7153 H   0  0  0  0  0
    5.3151    4.9627    0.6424 H   0  0  0  0  0
    4.3880    5.0758   -0.8458 H   0  0  0  0  0
    5.9806    4.8311   -3.1999 H   0  0  0  0  0
    5.9909    3.2501   -2.4791 H   0  0  0  0  0
    7.9543    5.4959   -4.4353 H   0  0  0  0  0
   10.2683    5.0401   -5.1785 H   0  0  0  0  0
   10.5573    1.7957   -2.3990 H   0  0  0  0  0
    8.2413    2.2453   -1.6049 H   0  0  0  0  0
    5.3799    7.5243    1.1663 H   0  0  0  0  0
    6.2082    8.1912    3.3922 H   0  0  0  0  0
   10.2464    7.2473    2.1783 H   0  0  0  0  0
    9.4127    6.5342   -0.0375 H   0  0  0  0  0
    8.3678    8.5746    5.9907 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 19  1  0  0  0
 10 11  1  0  0  0
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 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
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 19 21  2  0  0  0
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 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
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 30 50  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL1279380

>  <PubChem CID>
25205359

>  <Formula>
C22H20FNO5S

>  <Molecular Weight>
429.462000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=C(C=C1)CN(CC2=CC=C(C=C2)F)S(=O)(=O)C3=CC=C(C=C3)C(=O)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CN(CC2=CC=C(C=C2)F)S(=O)(=O)C3=CC=C(C=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H20FNO5S/c1-29-20-10-4-17(5-11-20)15-24(14-16-2-8-19(23)9-3-16)30(27,28)21-12-6-18(7-13-21)22(25)26/h2-13H,14-15H2,1H3,(H,25,26)

>  <InChI Key>
DFSLJMTUTPQCHL-UHFFFAOYSA-N

