
 CHEMBL224800

 55 58  0  0  0  0  0  0  0  0999 V2000
    2.3941   -0.6487    0.9773 C   0  0  0  0  0
    2.3589    0.1731   -0.1890 O   0  0  0  0  0
    3.1961    1.2447   -0.0191 C   0  0  0  0  0
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    4.9231    3.4045    0.3083 C   0  0  0  0  0
    5.4228    2.1921   -0.1941 C   0  0  0  0  0
    4.5424    1.1128   -0.3592 C   0  0  0  0  0
    6.8787    2.0511   -0.5835 C   0  0  0  0  0
    7.0840    2.2722   -2.0203 N   0  0  0  0  0
    7.1590    3.7079   -2.3384 C   0  0  0  0  0
    8.5575    3.5096   -2.9405 C   0  0  0  0  0
    8.4965    2.0805   -2.3772 C   0  0  0  0  0
    8.7907    3.6494   -4.4526 C   0  0  0  0  0
    9.8335    3.4282   -5.0582 O   0  0  0  0  0
    7.7259    4.0966   -5.1605 O   0  0  0  0  0
    1.3573    2.5828    0.6975 O   0  0  0  0  0
    0.6916    3.5354   -0.1436 C   0  0  0  0  0
    0.1231    2.8214   -1.3335 C   0  0  0  0  0
   -1.0590    2.1184   -1.4265 C   0  0  0  0  0
   -1.3030    1.6000   -2.7422 C   0  0  0  0  0
   -0.2777    1.9305   -3.6195 C   0  0  0  0  0
    0.9495    2.8380   -2.8269 S   0  0  0  0  0
   -0.1141    1.6144   -5.0730 C   0  0  0  0  0
    0.7444    2.4542   -5.7135 F   0  0  0  0  0
    0.3663    0.3562   -5.2623 F   0  0  0  0  0
   -1.2852    1.6911   -5.7591 F   0  0  0  0  0
   -2.4990    0.8656   -3.1449 C   0  0  0  0  0
   -2.4145   -0.3918   -3.7542 C   0  0  0  0  0
   -3.5765   -1.0686   -4.1350 C   0  0  0  0  0
   -4.8281   -0.5032   -3.8938 C   0  0  0  0  0
   -4.9218    0.7391   -3.2705 C   0  0  0  0  0
   -3.7622    1.4214   -2.8977 C   0  0  0  0  0
    2.2234   -0.0701    1.8929 H   0  0  0  0  0
    3.3471   -1.1856    1.0418 H   0  0  0  0  0
    1.5934   -1.3895    0.8926 H   0  0  0  0  0
    3.2015    4.4877    1.0080 H   0  0  0  0  0
    5.5864    4.2540    0.4511 H   0  0  0  0  0
    4.9017    0.1690   -0.7625 H   0  0  0  0  0
    7.1914    1.0289   -0.3294 H   0  0  0  0  0
    7.4985    2.7104    0.0403 H   0  0  0  0  0
    7.1608    4.4023   -1.4888 H   0  0  0  0  0
    6.3771    4.0410   -3.0283 H   0  0  0  0  0
    9.3053    4.1160   -2.4076 H   0  0  0  0  0
    8.6502    1.2867   -3.1168 H   0  0  0  0  0
    9.1910    1.9022   -1.5469 H   0  0  0  0  0
    8.0449    4.1025   -6.0875 H   0  0  0  0  0
    1.3247    4.3825   -0.4349 H   0  0  0  0  0
   -0.1308    3.9575    0.4464 H   0  0  0  0  0
   -1.7284    1.9808   -0.5848 H   0  0  0  0  0
   -1.4506   -0.8616   -3.9357 H   0  0  0  0  0
   -3.5040   -2.0395   -4.6189 H   0  0  0  0  0
   -5.7303   -1.0321   -4.1900 H   0  0  0  0  0
   -5.8966    1.1796   -3.0779 H   0  0  0  0  0
   -3.8535    2.3946   -2.4209 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  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 17  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 13  1  0  0  0
 10 11  1  0  0  0
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 14 16  1  0  0  0
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 17 18  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
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 19 20  2  0  0  0
 19 23  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL224800

>  <PubChem CID>
10310952

>  <Formula>
C24H22F3NO4S

>  <Molecular Weight>
477.498000

>  <IUPAC Name>
1-[[3-methoxy-4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]azetidine-3-carboxylic acid

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=C(C=CC(=C1)CN2CC(C2)C(=O)O)OCC3=CC(=C(S3)C(F)(F)F)C4=CC=CC=C4

>  <Isomeric SMILES>
COC1=C(C=CC(=C1)CN2CC(C2)C(=O)O)OCC3=CC(=C(S3)C(F)(F)F)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C24H22F3NO4S/c1-31-21-9-15(11-28-12-17(13-28)23(29)30)7-8-20(21)32-14-18-10-19(16-5-3-2-4-6-16)22(33-18)24(25,26)27/h2-10,17H,11-14H2,1H3,(H,29,30)

>  <InChI Key>
CRSDAUWBRRWRFZ-UHFFFAOYSA-N

