
 CHEMBL389996

 48 51  0  0  0  0  0  0  0  0999 V2000
   -0.6470    0.9676   -0.8331 C   0  0  0  0  0
    0.1295   -0.0817   -1.6226 C   0  0  0  0  0
    1.1722   -0.5230   -0.6402 C   0  0  0  0  0
    0.8856   -0.1213    0.6130 C   0  0  0  0  0
   -0.4151    0.6329    0.6383 C   0  0  0  0  0
    1.5839   -0.3759    1.8769 C   0  0  0  0  0
    2.9699   -0.4822    1.9894 C   0  0  0  0  0
    3.6140   -0.7148    3.1644 N   0  0  0  0  0
    2.8072   -0.8265    4.2457 C   0  0  0  0  0
    1.4297   -0.7027    4.1556 C   0  0  0  0  0
    0.7932   -0.4746    2.9741 N   0  0  0  0  0
    0.6271   -0.8117    5.3972 C   0  0  0  0  0
    1.0769   -1.0140    6.5139 O   0  0  0  0  0
   -0.6959   -0.6566    5.1974 O   0  0  0  0  0
    2.2717   -1.3796   -1.0884 C   0  0  0  0  0
    3.4950   -0.8579   -1.5534 C   0  0  0  0  0
    4.5401   -1.7341   -1.8714 C   0  0  0  0  0
    4.3531   -3.1163   -1.7869 C   0  0  0  0  0
    3.1265   -3.6272   -1.3732 C   0  0  0  0  0
    2.0910   -2.7687   -1.0154 C   0  0  0  0  0
    2.8961   -5.3294   -1.2868 Cl  0  0  0  0  0
    3.6107    0.5096   -1.6079 O   0  0  0  0  0
    4.5589    1.0162   -2.5494 C   0  0  0  0  0
    4.1725    2.4165   -2.9479 C   0  0  0  0  0
    2.9690    2.6412   -3.6282 C   0  0  0  0  0
    2.5948    3.9124   -4.0445 C   0  0  0  0  0
    3.4449    4.9771   -3.7882 C   0  0  0  0  0
    4.6519    4.7883   -3.1216 C   0  0  0  0  0
    5.0170    3.5083   -2.6966 C   0  0  0  0  0
    3.1049    6.2058   -4.1985 F   0  0  0  0  0
    2.1641    1.6096   -3.9176 F   0  0  0  0  0
   -0.2501    1.9674   -1.0532 H   0  0  0  0  0
   -1.7110    0.9764   -1.0913 H   0  0  0  0  0
    0.5542    0.3518   -2.5318 H   0  0  0  0  0
   -0.5165   -0.9223   -1.9003 H   0  0  0  0  0
   -1.2204   -0.0017    1.0263 H   0  0  0  0  0
   -0.3628    1.5478    1.2373 H   0  0  0  0  0
    3.6266   -0.3590    1.1380 H   0  0  0  0  0
    3.3080   -1.0115    5.1912 H   0  0  0  0  0
   -1.1010   -0.7445    6.0834 H   0  0  0  0  0
    5.5181   -1.3700   -2.1702 H   0  0  0  0  0
    5.1703   -3.7872   -2.0396 H   0  0  0  0  0
    1.1430   -3.1778   -0.6730 H   0  0  0  0  0
    4.5995    0.4095   -3.4636 H   0  0  0  0  0
    5.5505    1.0167   -2.0807 H   0  0  0  0  0
    1.6602    4.0658   -4.5701 H   0  0  0  0  0
    5.3019    5.6396   -2.9415 H   0  0  0  0  0
    5.9642    3.3709   -2.1793 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 22  1  0  0  0
 17 18  2  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
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 19 21  1  0  0  0
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 22 23  1  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
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 24 25  2  0  0  0
 24 29  1  0  0  0
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 25 31  1  0  0  0
 26 27  2  0  0  0
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 28 47  1  0  0  0
 29 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL389996

>  <PubChem CID>
21112869

>  <Formula>
C23H17ClF2N2O3

>  <Molecular Weight>
442.847000

>  <IUPAC Name>
6-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]pyrazine-2-carboxylic acid

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC(=C(C1)C2=CN=CC(=N2)C(=O)O)C3=C(C=CC(=C3)Cl)OCC4=C(C=C(C=C4)F)F

>  <Isomeric SMILES>
C1CC(=C(C1)C2=CN=CC(=N2)C(=O)O)C3=C(C=CC(=C3)Cl)OCC4=C(C=C(C=C4)F)F

>  <InChI Std. ID>
InChI=1S/C23H17ClF2N2O3/c24-14-5-7-22(31-12-13-4-6-15(25)9-19(13)26)18(8-14)16-2-1-3-17(16)20-10-27-11-21(28-20)23(29)30/h4-11H,1-3,12H2,(H,29,30)

>  <InChI Key>
AGNDCABXSVNYAY-UHFFFAOYSA-N

