
 CHEMBL1258999

 52 55  0  0  0  0  0  0  0  0999 V2000
    4.9905    1.4834   -6.0011 C   0  0  0  0  0
    5.8370    1.4206   -4.7704 C   0  0  0  0  0
    5.7443    0.3498   -3.8905 C   0  0  0  0  0
    6.4680    0.2353   -2.7540 N   0  0  0  0  0
    7.3480    1.2294   -2.4669 C   0  0  0  0  0
    7.4750    2.3598   -3.2714 C   0  0  0  0  0
    6.7071    2.4553   -4.4301 C   0  0  0  0  0
    8.2018    1.1098   -1.2118 C   0  0  0  0  0
    8.1495   -0.1926   -0.5244 N   0  0  0  0  0
    8.8664   -1.2422   -1.2682 C   0  0  0  0  0
    8.7717   -2.6165   -0.5653 C   0  0  0  0  0
    9.4777   -2.6228    0.7929 C   0  0  0  0  0
    9.4213   -4.0061    1.4304 C   0  0  0  0  0
    9.9340   -5.0395    0.5279 N   0  0  0  0  0
    9.2866   -5.0679   -0.7809 C   0  0  0  0  0
    9.3355   -3.7121   -1.4694 C   0  0  0  0  0
   10.3797   -6.2858    1.0089 C   0  0  0  0  0
   10.2065   -7.3188    0.3627 O   0  0  0  0  0
   11.0799   -6.3432    2.2801 C   0  0  0  0  0
   11.9902   -5.4297    2.7756 C   0  0  0  0  0
   12.4735   -5.8211    3.9828 O   0  0  0  0  0
   11.9115   -7.0291    4.2605 C   0  0  0  0  0
   12.1558   -7.7926    5.4000 C   0  0  0  0  0
   11.4931   -9.0216    5.4836 C   0  0  0  0  0
   10.6339   -9.4493    4.4686 C   0  0  0  0  0
   10.4044   -8.6545    3.3369 C   0  0  0  0  0
   11.0577   -7.4108    3.2328 C   0  0  0  0  0
    7.4472   -2.8981   -0.3560 F   0  0  0  0  0
    4.8489    0.4839   -6.4261 H   0  0  0  0  0
    5.4662    2.0980   -6.7727 H   0  0  0  0  0
    4.0115    1.9109   -5.7645 H   0  0  0  0  0
    5.0673   -0.4792   -4.0805 H   0  0  0  0  0
    8.1624    3.1568   -3.0064 H   0  0  0  0  0
    6.7976    3.3338   -5.0640 H   0  0  0  0  0
    7.8448    1.8671   -0.5039 H   0  0  0  0  0
    9.2430    1.3606   -1.4488 H   0  0  0  0  0
    7.1606   -0.4694   -0.5054 H   0  0  0  0  0
    9.9208   -0.9629   -1.3830 H   0  0  0  0  0
    8.4409   -1.3447   -2.2723 H   0  0  0  0  0
    9.0071   -1.9072    1.4761 H   0  0  0  0  0
   10.5261   -2.3236    0.6675 H   0  0  0  0  0
    9.9617   -3.9861    2.3772 H   0  0  0  0  0
    8.3864   -4.2750    1.6763 H   0  0  0  0  0
    9.7731   -5.8083   -1.4263 H   0  0  0  0  0
    8.2498   -5.3962   -0.6346 H   0  0  0  0  0
   10.3723   -3.4773   -1.7404 H   0  0  0  0  0
    8.7543   -3.7715   -2.3971 H   0  0  0  0  0
   12.3833   -4.4939    2.4032 H   0  0  0  0  0
   12.8312   -7.4499    6.1742 H   0  0  0  0  0
   11.6543   -9.6578    6.3518 H   0  0  0  0  0
   10.1364  -10.4132    4.5527 H   0  0  0  0  0
    9.7393   -8.9980    2.5486 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 27  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 26 27  2  0  0  0
 26 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1258999

>  <PubChem CID>
42606573

>  <Formula>
C22H24FN3O2

>  <Molecular Weight>
381.451000

>  <IUPAC Name>
1-benzofuran-3-yl-[4-fluoro-4-[[(5-methylpyridin-2-yl)methylamino]methyl]piperidin-1-yl]methanone

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CN=C(C=C1)CNCC2(CCN(CC2)C(=O)C3=COC4=CC=CC=C43)F

>  <Isomeric SMILES>
CC1=CN=C(C=C1)CNCC2(CCN(CC2)C(=O)C3=COC4=CC=CC=C43)F

>  <InChI Std. ID>
InChI=1S/C22H24FN3O2/c1-16-6-7-17(25-12-16)13-24-15-22(23)8-10-26(11-9-22)21(27)19-14-28-20-5-3-2-4-18(19)20/h2-7,12,14,24H,8-11,13,15H2,1H3

>  <InChI Key>
GUOJBWOHCJIFQW-UHFFFAOYSA-N

