
 CHEMBL240567

 71 74  0  0  0  0  0  0  0  0999 V2000
    3.0396   -3.5161   -2.0861 C   0  0  0  0  0
    1.6389   -3.4985   -2.6730 C   0  0  0  0  0
    1.4146   -2.0237   -2.9767 C   0  0  0  0  0
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    2.7379    0.0045   -2.1200 N   0  0  0  0  0
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    2.4347    2.4156   -2.4652 C   0  0  0  0  0
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    4.5521    1.2582   -3.1993 C   0  0  0  0  0
    3.7837   -0.0605   -3.1499 C   0  0  0  0  0
    3.1661    2.4335   -4.7773 O   0  0  0  0  0
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    3.0099    4.8928   -4.8413 C   0  0  0  0  0
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    1.9418    7.0887   -7.6801 N   0  0  0  0  0
    0.8234    7.0036   -8.6304 C   0  0  0  0  0
    0.3297    8.3739   -9.0822 C   0  0  0  0  0
    1.4734    9.1059   -9.6062 N   0  0  0  0  0
    2.4592    9.3917   -8.5669 C   0  0  0  0  0
    2.8257    8.1890   -7.6721 C   0  0  0  0  0
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   -0.7698    8.0301  -14.0738 C   0  0  0  0  0
    0.4102    7.3140  -13.9350 C   0  0  0  0  0
    1.3038    7.5857  -12.9049 C   0  0  0  0  0
    0.6923    6.3371  -14.8085 F   0  0  0  0  0
   -2.1800    9.7492  -13.2938 F   0  0  0  0  0
    1.4652   -6.9418   -0.6646 C   0  0  0  0  0
    0.6987   -6.1877   -0.0964 O   0  0  0  0  0
    2.7587   -7.0285   -0.3224 O   0  0  0  0  0
    3.2607   -4.4443   -1.5523 H   0  0  0  0  0
    3.7855   -3.3943   -2.8807 H   0  0  0  0  0
    0.9097   -3.8507   -1.9352 H   0  0  0  0  0
    1.5553   -4.1237   -3.5669 H   0  0  0  0  0
    1.8671   -1.7899   -3.9453 H   0  0  0  0  0
    0.3503   -1.7770   -3.0495 H   0  0  0  0  0
    1.3280   -1.0826   -1.0497 H   0  0  0  0  0
    4.0702   -1.9316   -0.9999 H   0  0  0  0  0
    2.6663   -2.5867   -0.1778 H   0  0  0  0  0
    0.9538    1.0707   -1.7192 H   0  0  0  0  0
    1.2894    0.8447   -3.4374 H   0  0  0  0  0
    1.6910    3.1707   -2.7420 H   0  0  0  0  0
    2.7751    2.6512   -1.4496 H   0  0  0  0  0
    4.2479    3.3437   -3.2312 H   0  0  0  0  0
    5.2950    1.2049   -4.0036 H   0  0  0  0  0
    5.0975    1.3905   -2.2567 H   0  0  0  0  0
    3.3688   -0.2753   -4.1410 H   0  0  0  0  0
    4.5072   -0.8521   -2.9268 H   0  0  0  0  0
    3.3626    5.0586   -3.8296 H   0  0  0  0  0
    2.8509    7.0045   -5.1395 H   0  0  0  0  0
    1.6820    4.4855   -8.4485 H   0  0  0  0  0
    2.2487    2.5127   -7.1264 H   0  0  0  0  0
   -0.0092    6.4695   -8.1539 H   0  0  0  0  0
    1.1640    6.4303   -9.5006 H   0  0  0  0  0
   -0.4646    8.2541   -9.8209 H   0  0  0  0  0
   -0.0826    8.9455   -8.2397 H   0  0  0  0  0
    3.3810    9.7915   -9.0032 H   0  0  0  0  0
    2.0298   10.1622   -7.9154 H   0  0  0  0  0
   -0.4046   10.1672  -11.4574 H   0  0  0  0  0
   -1.4600    7.8059  -14.8787 H   0  0  0  0  0
    2.2265    7.0183  -12.8261 H   0  0  0  0  0
    1.2213   -7.6206   -1.4966 H   0  0  0  0  0
    2.8584   -6.3891    0.4136 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
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  6 11  1  0  0  0
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  8  9  1  0  0  0
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  9 12  1  0  0  0
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 26 28  1  0  0  0
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 28 29  2  0  0  0
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 32 34  1  0  0  0
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 38 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL240567

>  <PubChem CID>
24749295

>  <Formula>
C28H33F2N3O5

>  <Molecular Weight>
529.585000

>  <IUPAC Name>
1-[4-(1-cyclopentylpiperidin-4-yl)oxyphenyl]-4-(3,5-difluorobenzoyl)piperazin-2-one;formic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CCC(C1)N2CCC(CC2)OC3=CC=C(C=C3)N4CCN(CC4=O)C(=O)C5=CC(=CC(=C5)F)F.C(=O)O

>  <Isomeric SMILES>
C1CCC(C1)N2CCC(CC2)OC3=CC=C(C=C3)N4CCN(CC4=O)C(=O)C5=CC(=CC(=C5)F)F.C(=O)O

>  <InChI Std. ID>
InChI=1S/C27H31F2N3O3.CH2O2/c28-20-15-19(16-21(29)17-20)27(34)31-13-14-32(26(33)18-31)23-5-7-24(8-6-23)35-25-9-11-30(12-10-25)22-3-1-2-4-22;2-1-3/h5-8,15-17,22,25H,1-4,9-14,18H2;1H,(H,2,3)

>  <InChI Key>
ALWGROOEKGXBRR-UHFFFAOYSA-N

