
 CHEMBL1938927

 57 61  0  0  0  0  0  0  0  0999 V2000
    5.4536    1.0522    0.4518 C   0  0  0  0  0
    4.3417    1.2396   -0.5750 C   0  0  0  0  0
    2.9153    1.0467    0.0042 C   0  0  0  0  0
    2.6481    2.0077    1.1642 C   0  0  0  0  0
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    2.4877    4.2449    2.0742 C   0  0  0  0  0
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    2.1664    2.3503    3.5292 C   0  0  0  0  0
    2.3791    1.4967    2.4408 C   0  0  0  0  0
    2.0724    4.6989    4.3386 N   0  0  0  0  0
    2.1902    5.9138    3.8364 C   0  0  0  0  0
    2.5215    5.9607    2.1472 S   0  0  0  0  0
    2.1306    7.1359    4.6547 C   0  0  0  0  0
    1.7334    8.3847    4.1651 C   0  0  0  0  0
    1.6968    9.5126    4.9881 C   0  0  0  0  0
    2.0483    9.4220    6.3412 C   0  0  0  0  0
    2.4370    8.1776    6.8485 C   0  0  0  0  0
    2.4731    7.0516    6.0165 C   0  0  0  0  0
    2.0063   10.6463    7.2288 C   0  0  0  0  0
    0.6632   11.2340    7.2938 N   0  0  0  0  0
   -0.2229   10.4556    8.1886 C   0  0  0  0  0
   -0.6833   11.7834    8.8253 C   0  0  0  0  0
    0.6309   12.3576    8.2539 C   0  0  0  0  0
   -1.9939   12.4389    8.3510 C   0  0  0  0  0
   -2.2661   13.6346    8.3299 O   0  0  0  0  0
   -2.9517   11.5595    7.9641 O   0  0  0  0  0
    1.3489    8.5424    2.8895 F   0  0  0  0  0
    1.8276    1.1119   -1.0733 C   0  0  0  0  0
    0.4891    0.9043   -0.7301 C   0  0  0  0  0
   -0.4841    0.9435   -1.7260 C   0  0  0  0  0
   -0.1041    1.1737   -3.0408 C   0  0  0  0  0
    1.2400    1.3621   -3.3051 C   0  0  0  0  0
    2.2037    1.3385   -2.3580 N   0  0  0  0  0
    6.4292    1.1169   -0.0399 H   0  0  0  0  0
    5.3811    0.0737    0.9351 H   0  0  0  0  0
    5.4243    1.8255    1.2245 H   0  0  0  0  0
    4.5058    0.5102   -1.3801 H   0  0  0  0  0
    4.4474    2.2320   -1.0327 H   0  0  0  0  0
    2.8780    0.0179    0.3909 H   0  0  0  0  0
    2.8841    3.8224   -0.0142 H   0  0  0  0  0
    1.9652    1.9489    4.5172 H   0  0  0  0  0
    2.3420    0.4221    2.6097 H   0  0  0  0  0
    1.3734   10.4604    4.5649 H   0  0  0  0  0
    2.7107    8.0665    7.8955 H   0  0  0  0  0
    2.7756    6.0930    6.4402 H   0  0  0  0  0
    2.7008   11.3829    6.8034 H   0  0  0  0  0
    2.3992   10.4006    8.2250 H   0  0  0  0  0
    0.2762    9.7887    8.9037 H   0  0  0  0  0
   -0.9879    9.8751    7.6639 H   0  0  0  0  0
   -0.6769   11.7434    9.9233 H   0  0  0  0  0
    0.5552   13.3429    7.7833 H   0  0  0  0  0
    1.4459   12.3906    8.9875 H   0  0  0  0  0
   -3.6950   12.1362    7.6891 H   0  0  0  0  0
    0.1986    0.7205    0.2996 H   0  0  0  0  0
   -1.5305    0.7939   -1.4747 H   0  0  0  0  0
   -0.8356    1.2058   -3.8393 H   0  0  0  0  0
    1.5917    1.5404   -4.3163 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
  2 37  1  0  0  0
  2 38  1  0  0  0
  3 28  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 41  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
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 15 16  2  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
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 19 20  1  0  0  0
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 19 47  1  0  0  0
 20 23  1  0  0  0
 20 21  1  0  0  0
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 24 25  2  0  0  0
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 28 33  1  0  0  0
 29 30  1  0  0  0
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 32 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1938927

>  <PubChem CID>
57402358

>  <Formula>
C26H24FN3O2S

>  <Molecular Weight>
461.555000

>  <IUPAC Name>
1-[[3-fluoro-4-[6-(1-pyridin-2-ylpropyl)-1,3-benzothiazol-2-yl]phenyl]methyl]azetidine-3-carboxylic acid

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC(C1=CC2=C(C=C1)N=C(S2)C3=C(C=C(C=C3)CN4CC(C4)C(=O)O)F)C5=CC=CC=N5

>  <Isomeric SMILES>
CCC(C1=CC2=C(C=C1)N=C(S2)C3=C(C=C(C=C3)CN4CC(C4)C(=O)O)F)C5=CC=CC=N5

>  <InChI Std. ID>
InChI=1S/C26H24FN3O2S/c1-2-19(22-5-3-4-10-28-22)17-7-9-23-24(12-17)33-25(29-23)20-8-6-16(11-21(20)27)13-30-14-18(15-30)26(31)32/h3-12,18-19H,2,13-15H2,1H3,(H,31,32)

>  <InChI Key>
ADQHYBHAWCALRO-UHFFFAOYSA-N

