
 CHEMBL270406

 58 60  0  0  0  0  0  0  0  0999 V2000
    4.1205    0.3212    2.3553 C   0  0  0  0  0
    3.3106    0.3435    1.1807 O   0  0  0  0  0
    3.5884    1.4391    0.3950 C   0  0  0  0  0
    3.1857    2.6907    0.8979 C   0  0  0  0  0
    3.3779    3.8490    0.1562 C   0  0  0  0  0
    3.9296    3.7559   -1.1120 C   0  0  0  0  0
    4.3021    2.5067   -1.6231 C   0  0  0  0  0
    4.1813    1.3058   -0.8857 C   0  0  0  0  0
    4.6263    0.0973   -1.4819 N   0  0  0  0  0
    4.3599   -1.1745   -0.7696 C   0  0  0  0  0
    4.8511   -2.4158   -1.5504 C   0  0  0  0  0
    6.2576   -2.3568   -2.0142 N   0  0  0  0  0
    6.3880   -1.1183   -2.8107 C   0  0  0  0  0
    5.9832    0.1829   -2.0809 C   0  0  0  0  0
    7.2251   -2.3626   -0.9003 C   0  0  0  0  0
    7.3265   -3.7018   -0.2029 C   0  0  0  0  0
    7.8517   -4.7942   -0.9075 C   0  0  0  0  0
    7.9341   -6.0583   -0.3176 C   0  0  0  0  0
    7.4830   -6.2631    0.9925 C   0  0  0  0  0
    6.9768   -5.1724    1.7070 C   0  0  0  0  0
    6.9397   -3.8942    1.1289 C   0  0  0  0  0
    6.4676   -2.8218    1.8422 O   0  0  0  0  0
    7.2386   -2.5402    3.0206 C   0  0  0  0  0
    8.4760   -1.7160    2.7042 C   0  0  0  0  0
    9.1175   -1.4159    3.8637 F   0  0  0  0  0
    7.6102   -7.5264    1.5113 O   0  0  0  0  0
    6.8195   -7.8332    2.6516 C   0  0  0  0  0
    8.5340   -7.0175   -1.0906 O   0  0  0  0  0
    7.7181   -8.1698   -1.2959 C   0  0  0  0  0
    3.7094    0.9848    3.1231 H   0  0  0  0  0
    5.1630    0.5784    2.1399 H   0  0  0  0  0
    4.1014   -0.7011    2.7493 H   0  0  0  0  0
    2.7040    2.7577    1.8687 H   0  0  0  0  0
    3.0720    4.8135    0.5531 H   0  0  0  0  0
    4.0548    4.6483   -1.7209 H   0  0  0  0  0
    4.6673    2.4874   -2.6461 H   0  0  0  0  0
    3.2803   -1.2962   -0.6181 H   0  0  0  0  0
    4.8645   -1.1767    0.2001 H   0  0  0  0  0
    4.6850   -3.3148   -0.9458 H   0  0  0  0  0
    4.2109   -2.5452   -2.4344 H   0  0  0  0  0
    7.4160   -1.0228   -3.1829 H   0  0  0  0  0
    5.7631   -1.2252   -3.7091 H   0  0  0  0  0
    6.7150    0.4165   -1.2982 H   0  0  0  0  0
    6.0446    0.9769   -2.8310 H   0  0  0  0  0
    7.0353   -1.5624   -0.1782 H   0  0  0  0  0
    8.2282   -2.1519   -1.2977 H   0  0  0  0  0
    8.1895   -4.6657   -1.9336 H   0  0  0  0  0
    6.6141   -5.2912    2.7214 H   0  0  0  0  0
    7.5093   -3.4402    3.5863 H   0  0  0  0  0
    6.5929   -1.9596    3.6911 H   0  0  0  0  0
    8.2095   -0.7809    2.2050 H   0  0  0  0  0
    9.1703   -2.2582    2.0577 H   0  0  0  0  0
    6.9071   -8.9089    2.8416 H   0  0  0  0  0
    5.7599   -7.6134    2.4741 H   0  0  0  0  0
    7.1880   -7.3106    3.5404 H   0  0  0  0  0
    7.7517   -8.4113   -2.3612 H   0  0  0  0  0
    6.6667   -8.0230   -1.0200 H   0  0  0  0  0
    8.1379   -9.0127   -0.7417 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  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 33  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 36  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 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 18 19  2  0  0  0
 18 28  1  0  0  0
 19 20  1  0  0  0
 19 26  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
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 24 25  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
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 27 53  1  0  0  0
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 28 29  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL270406

>  <PubChem CID>
44454709

>  <Formula>
C22H29FN2O4

>  <Molecular Weight>
404.482000

>  <IUPAC Name>
1-[[2-(2-fluoroethoxy)-4,5-dimethoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CC3=CC(=C(C=C3OCCF)OC)OC

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CC3=CC(=C(C=C3OCCF)OC)OC

>  <InChI Std. ID>
InChI=1S/C22H29FN2O4/c1-26-19-7-5-4-6-18(19)25-11-9-24(10-12-25)16-17-14-21(27-2)22(28-3)15-20(17)29-13-8-23/h4-7,14-15H,8-13,16H2,1-3H3

>  <InChI Key>
KPFBQVMYZMGXQK-UHFFFAOYSA-N

