
 CHEMBL256492

 54 56  0  0  0  0  0  0  0  0999 V2000
    4.1593    0.8635    3.3039 C   0  0  0  0  0
    4.2146    0.5992    1.9092 O   0  0  0  0  0
    4.4266    1.6424    1.0372 C   0  0  0  0  0
    4.4746    2.9737    1.5038 C   0  0  0  0  0
    4.6789    4.0409    0.6354 C   0  0  0  0  0
    4.8163    3.7946   -0.7150 C   0  0  0  0  0
    4.7608    2.4800   -1.1932 C   0  0  0  0  0
    4.5944    1.3497   -0.3527 C   0  0  0  0  0
    4.5671    0.0446   -0.9362 N   0  0  0  0  0
    4.6320   -1.1229   -0.0241 C   0  0  0  0  0
    4.7102   -2.4968   -0.7330 C   0  0  0  0  0
    5.6775   -2.5908   -1.8461 N   0  0  0  0  0
    5.2924   -1.5343   -2.7994 C   0  0  0  0  0
    5.2814   -0.1003   -2.2319 C   0  0  0  0  0
    7.0527   -2.4347   -1.3420 C   0  0  0  0  0
    8.1246   -2.5826   -2.4005 C   0  0  0  0  0
    8.2692   -3.7818   -3.1123 C   0  0  0  0  0
    9.3043   -3.9482   -4.0425 C   0  0  0  0  0
   10.1919   -2.8845   -4.2969 C   0  0  0  0  0
   10.0334   -1.6822   -3.5964 C   0  0  0  0  0
    9.0150   -1.5353   -2.6541 C   0  0  0  0  0
   11.1857   -3.1032   -5.2247 O   0  0  0  0  0
   12.1338   -2.0543   -5.4090 C   0  0  0  0  0
   13.1701   -2.4586   -6.4404 C   0  0  0  0  0
   14.0628   -1.4433   -6.5902 F   0  0  0  0  0
    9.5058   -5.1107   -4.7535 O   0  0  0  0  0
    8.9299   -6.2890   -4.1999 C   0  0  0  0  0
    3.2871    1.4751    3.5556 H   0  0  0  0  0
    5.0876    1.3232    3.6583 H   0  0  0  0  0
    4.0495   -0.0953    3.8197 H   0  0  0  0  0
    4.3480    3.2163    2.5530 H   0  0  0  0  0
    4.7154    5.0575    1.0152 H   0  0  0  0  0
    4.9591    4.6170   -1.4119 H   0  0  0  0  0
    4.8470    2.3765   -2.2692 H   0  0  0  0  0
    3.7202   -1.1646    0.5818 H   0  0  0  0  0
    5.5053   -1.0331    0.6337 H   0  0  0  0  0
    4.9261   -3.2743    0.0114 H   0  0  0  0  0
    3.7141   -2.7460   -1.1233 H   0  0  0  0  0
    5.9303   -1.5678   -3.6902 H   0  0  0  0  0
    4.2846   -1.7663   -3.1737 H   0  0  0  0  0
    6.3141    0.2526   -2.1242 H   0  0  0  0  0
    4.7896    0.5061   -3.0004 H   0  0  0  0  0
    7.2489   -3.2135   -0.5931 H   0  0  0  0  0
    7.1961   -1.4818   -0.8195 H   0  0  0  0  0
    7.5506   -4.5726   -2.9182 H   0  0  0  0  0
   10.6917   -0.8346   -3.7508 H   0  0  0  0  0
    8.9281   -0.5953   -2.1153 H   0  0  0  0  0
   12.6522   -1.8346   -4.4656 H   0  0  0  0  0
   11.6359   -1.1423   -5.7632 H   0  0  0  0  0
   12.7090   -2.6581   -7.4110 H   0  0  0  0  0
   13.7151   -3.3542   -6.1310 H   0  0  0  0  0
    7.8404   -6.2799   -4.2984 H   0  0  0  0  0
    9.2328   -6.4279   -3.1564 H   0  0  0  0  0
    9.3023   -7.1458   -4.7698 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
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 12 13  1  0  0  0
 12 15  1  0  0  0
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 13 39  1  0  0  0
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 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL256492

>  <PubChem CID>
44454735

>  <Formula>
C21H27FN2O3

>  <Molecular Weight>
374.456000

>  <IUPAC Name>
1-[[4-(2-fluoroethoxy)-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CC3=CC(=C(C=C3)OCCF)OC

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CC3=CC(=C(C=C3)OCCF)OC

>  <InChI Std. ID>
InChI=1S/C21H27FN2O3/c1-25-19-6-4-3-5-18(19)24-12-10-23(11-13-24)16-17-7-8-20(27-14-9-22)21(15-17)26-2/h3-8,15H,9-14,16H2,1-2H3

>  <InChI Key>
FKHJOYFNYFVDRF-UHFFFAOYSA-N

