
 CHEMBL1672567

 52 56  0  0  0  0  0  0  0  0999 V2000
    0.3094    1.1874   -1.0920 C   0  0  0  0  0
    0.6631    0.5548    0.2680 C   0  0  0  0  0
    0.0398    1.8293    0.8712 C   0  0  0  0  0
   -0.6369    2.1074   -0.4177 N   0  0  0  0  0
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   -4.6917    2.8017    1.9565 C   0  0  0  0  0
   -4.9991    4.0792    1.4701 C   0  0  0  0  0
   -4.2661    4.5263    0.3535 C   0  0  0  0  0
   -3.2878    3.7264   -0.2531 C   0  0  0  0  0
   -6.0346    4.9713    2.0369 C   0  0  0  0  0
   -6.3279    6.1539    1.5245 N   0  0  0  0  0
   -7.3257    6.7772    2.2555 C   0  0  0  0  0
   -7.8094    6.0505    3.3388 C   0  0  0  0  0
   -6.9719    4.5560    3.4209 S   0  0  0  0  0
   -8.8222    6.5471    4.1734 C   0  0  0  0  0
   -9.3444    7.8166    3.8997 C   0  0  0  0  0
   -8.8793    8.5809    2.8242 C   0  0  0  0  0
   -7.8732    8.0509    1.9950 C   0  0  0  0  0
   -9.4698    9.9471    2.5449 C   0  0  0  0  0
   -8.4758   11.0861    2.6218 C   0  0  0  0  0
   -7.9072   11.5722    1.4293 C   0  0  0  0  0
   -6.9688   12.6053    1.4483 C   0  0  0  0  0
   -6.5839   13.1736    2.6585 C   0  0  0  0  0
   -7.1378   12.7075    3.8501 C   0  0  0  0  0
   -8.0760   11.6694    3.8352 C   0  0  0  0  0
   -8.7197   11.1577    5.3553 Cl  0  0  0  0  0
   -5.3263    2.2798    3.0164 F   0  0  0  0  0
    2.1352    0.2600    0.5891 C   0  0  0  0  0
    2.6937    0.3234    1.6764 O   0  0  0  0  0
    2.8608   -0.1403   -0.4840 O   0  0  0  0  0
    1.1393    1.7192   -1.5745 H   0  0  0  0  0
   -0.1183    0.5007   -1.8314 H   0  0  0  0  0
    0.0526   -0.3359    0.4785 H   0  0  0  0  0
   -0.6020    1.6693    1.7437 H   0  0  0  0  0
    0.7728    2.6019    1.1364 H   0  0  0  0  0
   -2.0512    0.5398   -0.0252 H   0  0  0  0  0
   -2.3218    1.4533   -1.4937 H   0  0  0  0  0
   -3.5324    1.0121    1.7763 H   0  0  0  0  0
   -4.4589    5.5154   -0.0622 H   0  0  0  0  0
   -2.7453    4.1094   -1.1162 H   0  0  0  0  0
   -9.1893    5.9658    5.0140 H   0  0  0  0  0
  -10.1251    8.2077    4.5513 H   0  0  0  0  0
   -7.4924    8.6104    1.1467 H   0  0  0  0  0
  -10.3106   10.1527    3.2197 H   0  0  0  0  0
   -9.9282    9.9196    1.5468 H   0  0  0  0  0
   -8.1897   11.1393    0.4712 H   0  0  0  0  0
   -6.5360   12.9629    0.5168 H   0  0  0  0  0
   -5.8523   13.9772    2.6756 H   0  0  0  0  0
   -6.8322   13.1571    4.7916 H   0  0  0  0  0
    3.7571   -0.2918   -0.1152 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
 10 11  2  0  0  0
 10 41  1  0  0  0
 11 42  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
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 15 17  1  0  0  0
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 18 19  1  0  0  0
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 19 20  2  0  0  0
 19 21  1  0  0  0
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 21 22  1  0  0  0
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 21 47  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
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 25 26  1  0  0  0
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 32 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1672567

>  <PubChem CID>
53320363

>  <Formula>
C25H20ClFN2O2S

>  <Molecular Weight>
466.955000

>  <IUPAC Name>
1-[[4-[5-[(2-chlorophenyl)methyl]-1,3-benzothiazol-2-yl]-3-fluorophenyl]methyl]azetidine-3-carboxylic acid

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C(CN1CC2=CC(=C(C=C2)C3=NC4=C(S3)C=CC(=C4)CC5=CC=CC=C5Cl)F)C(=O)O

>  <Isomeric SMILES>
C1C(CN1CC2=CC(=C(C=C2)C3=NC4=C(S3)C=CC(=C4)CC5=CC=CC=C5Cl)F)C(=O)O

>  <InChI Std. ID>
InChI=1S/C25H20ClFN2O2S/c26-20-4-2-1-3-17(20)9-15-6-8-23-22(11-15)28-24(32-23)19-7-5-16(10-21(19)27)12-29-13-18(14-29)25(30)31/h1-8,10-11,18H,9,12-14H2,(H,30,31)

>  <InChI Key>
AWTDCCZSGDTQGG-UHFFFAOYSA-N

