
 CHEMBL420620

 60 62  0  0  0  0  0  0  0  0999 V2000
    4.4081   -3.3795    8.2337 C   0  0  0  0  0
    4.5270   -2.0731    7.6045 N   0  0  0  0  0
    4.3767   -0.9327    8.4988 C   0  0  0  0  0
    4.6929   -2.0141    6.2159 C   0  0  0  0  0
    4.6787   -3.0233    5.5042 O   0  0  0  0  0
    4.9262   -0.7160    5.5322 C   0  0  0  0  0
    4.3360   -0.4452    4.2844 C   0  0  0  0  0
    4.5416    0.7421    3.6583 N   0  0  0  0  0
    5.3845    1.6342    4.2180 C   0  0  0  0  0
    6.0739    1.4022    5.3901 C   0  0  0  0  0
    5.8550    0.1983    6.0470 C   0  0  0  0  0
    3.4557   -1.3699    3.6739 N   0  0  0  0  0
    3.3804   -1.2048    2.2206 C   0  0  0  0  0
    2.5526   -2.3258    1.5890 C   0  0  0  0  0
    1.0733   -2.2180    1.9714 C   0  0  0  0  0
    0.2173   -3.1370    1.1978 N   0  0  0  0  0
    0.4063   -4.5603    1.5569 C   0  0  0  0  0
   -0.1036   -4.9851    2.9576 C   0  0  0  0  0
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   -1.2110   -2.8209    1.4188 C   0  0  0  0  0
   -2.1742   -5.0268    4.3553 C   0  0  0  0  0
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    4.5963   -4.1986    7.5355 H   0  0  0  0  0
    3.3938   -3.4834    8.6315 H   0  0  0  0  0
    5.1287   -3.4437    9.0545 H   0  0  0  0  0
    3.6035   -1.1499    9.2413 H   0  0  0  0  0
    4.0874   -0.0259    7.9662 H   0  0  0  0  0
    5.3287   -0.7756    9.0157 H   0  0  0  0  0
    5.5007    2.5646    3.6710 H   0  0  0  0  0
    6.7693    2.1378    5.7791 H   0  0  0  0  0
    6.4181   -0.0274    6.9471 H   0  0  0  0  0
    3.7812   -2.3107    3.9289 H   0  0  0  0  0
    4.3891   -1.2463    1.7882 H   0  0  0  0  0
    2.9366   -0.2365    1.9581 H   0  0  0  0  0
    2.9628   -3.2962    1.8903 H   0  0  0  0  0
    2.6519   -2.2545    0.4985 H   0  0  0  0  0
    0.7544   -1.1901    1.7531 H   0  0  0  0  0
    0.9567   -2.3604    3.0512 H   0  0  0  0  0
    1.4568   -4.8516    1.4491 H   0  0  0  0  0
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    0.5539   -4.5518    3.7207 H   0  0  0  0  0
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    0.9128   -7.8741    5.2245 H   0  0  0  0  0
   -0.8071   -8.2604    5.3675 H   0  0  0  0  0
    0.1158   -7.6305    6.7829 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
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 13 14  1  0  0  0
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 30 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL420620

>  <PubChem CID>
10621790

>  <Formula>
C22H30FN5O2

>  <Molecular Weight>
415.513000

>  <IUPAC Name>
2-[3-[4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide

>  <XlogP>
3.200

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN(C)C(=O)C1=C(N=CC=C1)NCCCN2CCN(CC2)C3=C(C=C(C=C3)F)OC

>  <Isomeric SMILES>
CN(C)C(=O)C1=C(N=CC=C1)NCCCN2CCN(CC2)C3=C(C=C(C=C3)F)OC

>  <InChI Std. ID>
InChI=1S/C22H30FN5O2/c1-26(2)22(29)18-6-4-9-24-21(18)25-10-5-11-27-12-14-28(15-13-27)19-8-7-17(23)16-20(19)30-3/h4,6-9,16H,5,10-15H2,1-3H3,(H,24,25)

>  <InChI Key>
ONPBIKNDHFIIGZ-UHFFFAOYSA-N

