
 SCHEMBL1279325

 49 51  0  0  0  0  0  0  0  0999 V2000
    9.6578    0.7901    5.0610 C   0  0  0  0  0
    9.0450    0.5397    3.7144 C   0  0  0  0  0
    8.6400    1.6240    2.9262 C   0  0  0  0  0
    8.0773    1.4081    1.6687 C   0  0  0  0  0
    7.8918    0.1013    1.2037 C   0  0  0  0  0
    8.2374   -0.9876    1.9998 C   0  0  0  0  0
    8.8308   -0.7659    3.2469 C   0  0  0  0  0
    7.1642   -0.1126   -0.3937 S   0  0  0  0  0
    5.7379   -0.2119   -0.1690 O   0  0  0  0  0
    7.7087    0.9103   -1.2684 O   0  0  0  0  0
    7.7088   -1.6211   -1.0324 N   0  0  0  0  0
    6.9084   -1.9143   -2.2782 C   0  0  0  0  0
    6.7075   -3.3807   -2.5782 C   0  0  0  0  0
    6.0370   -4.2075   -1.6631 C   0  0  0  0  0
    5.8407   -5.5615   -1.9464 C   0  0  0  0  0
    6.3234   -6.1066   -3.1399 C   0  0  0  0  0
    6.9732   -5.2814   -4.0675 C   0  0  0  0  0
    7.1387   -3.9229   -3.7962 C   0  0  0  0  0
    6.1888   -7.5460   -3.4664 C   0  0  0  0  0
    6.7775   -8.1323   -4.3564 O   0  0  0  0  0
    5.2942   -8.1736   -2.6834 O   0  0  0  0  0
    9.1902   -1.6676   -1.2975 C   0  0  0  0  0
    9.8504   -2.9911   -0.9436 C   0  0  0  0  0
    9.9610   -4.0232   -1.8886 C   0  0  0  0  0
   10.5256   -5.2569   -1.5518 C   0  0  0  0  0
   11.0204   -5.4552   -0.2717 C   0  0  0  0  0
   10.9709   -4.4372    0.6699 C   0  0  0  0  0
   10.3925   -3.2093    0.3337 C   0  0  0  0  0
   11.5670   -6.6329    0.0534 F   0  0  0  0  0
   10.4560    1.5357    4.9815 H   0  0  0  0  0
   10.0990   -0.1214    5.4761 H   0  0  0  0  0
    8.8964    1.1545    5.7593 H   0  0  0  0  0
    8.7590    2.6418    3.2895 H   0  0  0  0  0
    7.7651    2.2591    1.0669 H   0  0  0  0  0
    8.0456   -2.0029    1.6652 H   0  0  0  0  0
    9.1186   -1.6184    3.8569 H   0  0  0  0  0
    7.3683   -1.4069   -3.1372 H   0  0  0  0  0
    5.8966   -1.4974   -2.2058 H   0  0  0  0  0
    5.6649   -3.7948   -0.7286 H   0  0  0  0  0
    5.3198   -6.1860   -1.2236 H   0  0  0  0  0
    7.3502   -5.6961   -4.9997 H   0  0  0  0  0
    7.6369   -3.2967   -4.5348 H   0  0  0  0  0
    5.2890   -9.0916   -3.0253 H   0  0  0  0  0
    9.7066   -0.8855   -0.7270 H   0  0  0  0  0
    9.4023   -1.4324   -2.3482 H   0  0  0  0  0
    9.6138   -3.8784   -2.9051 H   0  0  0  0  0
   10.5841   -6.0584   -2.2820 H   0  0  0  0  0
   11.3859   -4.6031    1.6591 H   0  0  0  0  0
   10.3886   -2.4192    1.0782 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
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 13 18  1  0  0  0
 14 15  1  0  0  0
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 15 16  2  0  0  0
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 22 23  1  0  0  0
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 23 24  2  0  0  0
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 26 27  1  0  0  0
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 28 49  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL1279325

>  <PubChem CID>
57422343

>  <Formula>
C22H20FNO4S

>  <Molecular Weight>
413.463000

>  <IUPAC Name>
4-[[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]methyl]benzoic acid

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N(CC2=CC=C(C=C2)C(=O)O)CC3=CC=C(C=C3)F

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N(CC2=CC=C(C=C2)C(=O)O)CC3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C22H20FNO4S/c1-16-2-12-21(13-3-16)29(27,28)24(15-18-6-10-20(23)11-7-18)14-17-4-8-19(9-5-17)22(25)26/h2-13H,14-15H2,1H3,(H,25,26)

>  <InChI Key>
IJOKPNMGSRYULE-UHFFFAOYSA-N

