
 CHEMBL224571

 51 54  0  0  0  0  0  0  0  0999 V2000
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   -1.7051    2.8987   -0.1425 C   0  0  0  0  0
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   -4.1255    5.0790   -6.0860 F   0  0  0  0  0
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   -8.0839    8.1264   -4.0080 C   0  0  0  0  0
   -6.1482    3.3514    0.5300 Cl  0  0  0  0  0
   -2.1758   -1.3249   -4.4669 C   0  0  0  0  0
   -2.3745   -2.4542   -4.9035 O   0  0  0  0  0
   -2.8002   -0.2874   -5.0752 O   0  0  0  0  0
   -2.3517   -2.2727   -1.8728 H   0  0  0  0  0
   -0.7860   -1.6922   -1.2622 H   0  0  0  0  0
   -0.2105   -1.1968   -3.5649 H   0  0  0  0  0
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   -4.5520    1.0601    0.1518 H   0  0  0  0  0
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   -2.7672    6.6135   -0.8141 H   0  0  0  0  0
   -4.1131    7.5362   -0.1901 H   0  0  0  0  0
   -6.5629    7.2550   -1.3945 H   0  0  0  0  0
   -8.2264    4.7716   -4.6078 H   0  0  0  0  0
  -10.3801    5.4428   -5.5981 H   0  0  0  0  0
  -11.0925    7.8180   -5.5629 H   0  0  0  0  0
   -9.6276    9.5366   -4.5336 H   0  0  0  0  0
   -7.4497    8.8943   -3.5705 H   0  0  0  0  0
   -3.3663   -0.7160   -5.7511 H   0  0  0  0  0
  1  4  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
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 23 24  2  0  0  0
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 24 25  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL224571

>  <PubChem CID>
10217498

>  <Formula>
C23H19ClF3NO3S

>  <Molecular Weight>
481.914000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1C(CN1CC2=CC(=C(C=C2)OCC3=CC(=C(S3)C(F)(F)F)C4=CC=CC=C4)Cl)C(=O)O

>  <Isomeric SMILES>
C1C(CN1CC2=CC(=C(C=C2)OCC3=CC(=C(S3)C(F)(F)F)C4=CC=CC=C4)Cl)C(=O)O

>  <InChI Std. ID>
InChI=1S/C23H19ClF3NO3S/c24-19-8-14(10-28-11-16(12-28)22(29)30)6-7-20(19)31-13-17-9-18(15-4-2-1-3-5-15)21(32-17)23(25,26)27/h1-9,16H,10-13H2,(H,29,30)

>  <InChI Key>
AHFAXNLVTHDCEY-UHFFFAOYSA-N

