
 CHEMBL194727

 56 58  0  0  0  0  0  0  0  0999 V2000
    3.8010    0.8354    3.1891 C   0  0  0  0  0
    4.1177    0.6191    1.8218 O   0  0  0  0  0
    4.1581    1.6920    0.9630 C   0  0  0  0  0
    3.9683    3.0066    1.4404 C   0  0  0  0  0
    4.0066    4.1031    0.5857 C   0  0  0  0  0
    4.2171    3.8999   -0.7639 C   0  0  0  0  0
    4.4018    2.6017   -1.2515 C   0  0  0  0  0
    4.4153    1.4507   -0.4228 C   0  0  0  0  0
    4.6275    0.1704   -1.0222 N   0  0  0  0  0
    4.7754   -1.0003   -0.1220 C   0  0  0  0  0
    5.0469   -2.3381   -0.8541 C   0  0  0  0  0
    6.1081   -2.3030   -1.8855 N   0  0  0  0  0
    5.7097   -1.2403   -2.8280 C   0  0  0  0  0
    5.5276    0.1611   -2.2061 C   0  0  0  0  0
    7.4278   -2.0775   -1.2689 C   0  0  0  0  0
    8.5771   -2.0892   -2.2847 C   0  0  0  0  0
    9.9298   -1.8968   -1.5958 C   0  0  0  0  0
   11.0462   -1.7623   -2.6282 C   0  0  0  0  0
   12.3496   -1.6389   -2.0115 N   0  0  0  0  0
   12.7910   -0.4444   -1.4808 C   0  0  0  0  0
   12.1252    0.5836   -1.4628 O   0  0  0  0  0
   14.1535   -0.4638   -0.8816 C   0  0  0  0  0
   14.4264    0.3919    0.1951 C   0  0  0  0  0
   15.6970    0.4032    0.7743 C   0  0  0  0  0
   16.6889   -0.4294    0.2674 C   0  0  0  0  0
   16.4377   -1.2707   -0.8117 C   0  0  0  0  0
   15.1678   -1.2879   -1.3929 C   0  0  0  0  0
   17.9084   -0.4162    0.8206 F   0  0  0  0  0
    3.7726   -0.1413    3.6820 H   0  0  0  0  0
    2.8118    1.2907    3.3028 H   0  0  0  0  0
    4.5761    1.4308    3.6823 H   0  0  0  0  0
    3.7879    3.2123    2.4899 H   0  0  0  0  0
    3.8611    5.1069    0.9741 H   0  0  0  0  0
    4.2330    4.7427   -1.4495 H   0  0  0  0  0
    4.5219    2.5234   -2.3263 H   0  0  0  0  0
    3.8417   -1.1578    0.4294 H   0  0  0  0  0
    5.5974   -0.8286    0.5834 H   0  0  0  0  0
    5.2737   -3.1160   -0.1140 H   0  0  0  0  0
    4.1155   -2.6654   -1.3365 H   0  0  0  0  0
    6.4111   -1.1820   -3.6672 H   0  0  0  0  0
    4.7584   -1.5387   -3.2913 H   0  0  0  0  0
    6.5056    0.5764   -1.9331 H   0  0  0  0  0
    5.1131    0.7708   -3.0146 H   0  0  0  0  0
    7.6131   -2.8837   -0.5470 H   0  0  0  0  0
    7.4627   -1.1395   -0.7032 H   0  0  0  0  0
    8.4483   -1.2837   -3.0154 H   0  0  0  0  0
    8.5769   -3.0368   -2.8374 H   0  0  0  0  0
   10.1344   -2.7437   -0.9295 H   0  0  0  0  0
    9.8998   -1.0000   -0.9648 H   0  0  0  0  0
   10.8754   -0.8836   -3.2607 H   0  0  0  0  0
   11.0812   -2.6458   -3.2741 H   0  0  0  0  0
   12.8667   -2.4876   -1.8267 H   0  0  0  0  0
   13.6490    1.0483    0.5819 H   0  0  0  0  0
   15.9193    1.0584    1.6107 H   0  0  0  0  0
   17.2349   -1.8974   -1.1996 H   0  0  0  0  0
   14.9929   -1.9204   -2.2587 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  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 35  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 36  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 24 54  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 55  1  0  0  0
 27 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL194727

>  <PubChem CID>
44403210

>  <Formula>
C22H28FN3O2

>  <Molecular Weight>
385.483000

>  <IUPAC Name>
4-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCNC(=O)C3=CC=C(C=C3)F

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCNC(=O)C3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C22H28FN3O2/c1-28-21-7-3-2-6-20(21)26-16-14-25(15-17-26)13-5-4-12-24-22(27)18-8-10-19(23)11-9-18/h2-3,6-11H,4-5,12-17H2,1H3,(H,24,27)

>  <InChI Key>
HGRPPZKIXIZLRX-UHFFFAOYSA-N

