
 CHEMBL3289648

 50 52  0  0  0  0  0  0  0  0999 V2000
    1.7289   -1.0924    2.7953 C   0  0  0  0  0
    2.7698   -0.7034    1.7969 C   0  0  0  0  0
    3.6680    0.3215    2.0409 C   0  0  0  0  0
    4.6281    0.7176    1.1727 N   0  0  0  0  0
    4.7346    0.0877   -0.0191 C   0  0  0  0  0
    3.8270   -0.9189   -0.3562 C   0  0  0  0  0
    2.8482   -1.3219    0.5551 C   0  0  0  0  0
    5.7537    0.4753   -0.9193 N   0  0  0  0  0
    6.5035   -0.6610   -1.4946 C   0  0  0  0  0
    7.6600   -0.1832   -2.4020 C   0  0  0  0  0
    8.5934    0.7806   -1.7787 N   0  0  0  0  0
    7.7707    1.9267   -1.3119 C   0  0  0  0  0
    6.6021    1.5577   -0.3656 C   0  0  0  0  0
    9.3670    0.2074   -0.6635 C   0  0  0  0  0
   10.2844   -0.9656   -1.0425 C   0  0  0  0  0
   11.3007   -0.6738   -2.1494 C   0  0  0  0  0
   12.3259    0.3899   -1.7512 C   0  0  0  0  0
   13.4196    0.5173   -2.7840 C   0  0  0  0  0
   14.5701   -0.2823   -2.7026 C   0  0  0  0  0
   15.5700   -0.1772   -3.6696 C   0  0  0  0  0
   15.4174    0.7227   -4.7176 C   0  0  0  0  0
   14.2826    1.5180   -4.8191 C   0  0  0  0  0
   13.2805    1.4137   -3.8541 C   0  0  0  0  0
   16.3779    0.8219   -5.6458 F   0  0  0  0  0
    1.9640   -0.6977    3.7897 H   0  0  0  0  0
    1.6714   -2.1827    2.8825 H   0  0  0  0  0
    0.7513   -0.7056    2.4919 H   0  0  0  0  0
    3.6519    0.8773    2.9747 H   0  0  0  0  0
    3.8552   -1.3928   -1.3300 H   0  0  0  0  0
    2.1547   -2.1122    0.2828 H   0  0  0  0  0
    5.8495   -1.2778   -2.1209 H   0  0  0  0  0
    6.8991   -1.3007   -0.6954 H   0  0  0  0  0
    8.2019   -1.0499   -2.7946 H   0  0  0  0  0
    7.2264    0.2984   -3.2898 H   0  0  0  0  0
    8.4128    2.6718   -0.8261 H   0  0  0  0  0
    7.3585    2.4295   -2.1973 H   0  0  0  0  0
    7.0200    1.2658    0.6066 H   0  0  0  0  0
    5.9966    2.4609   -0.2149 H   0  0  0  0  0
    8.7142   -0.1356    0.1473 H   0  0  0  0  0
    9.9914    0.9980   -0.2291 H   0  0  0  0  0
    9.6783   -1.8299   -1.3388 H   0  0  0  0  0
   10.8249   -1.2822   -0.1410 H   0  0  0  0  0
   10.7866   -0.3765   -3.0713 H   0  0  0  0  0
   11.8211   -1.6122   -2.3819 H   0  0  0  0  0
   12.7752    0.1395   -0.7817 H   0  0  0  0  0
   11.8413    1.3644   -1.6182 H   0  0  0  0  0
   14.6897   -0.9917   -1.8867 H   0  0  0  0  0
   16.4627   -0.7914   -3.6142 H   0  0  0  0  0
   14.1836    2.2107   -5.6483 H   0  0  0  0  0
   12.3891    2.0314   -3.9397 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 28  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 29  1  0  0  0
  7 30  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 23 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3289648

>  <PubChem CID>
90644063

>  <Formula>
C20H26FN3

>  <Molecular Weight>
327.447000

>  <IUPAC Name>
1-[4-(4-fluorophenyl)butyl]-4-(5-methylpyridin-2-yl)piperazine

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CN=C(C=C1)N2CCN(CC2)CCCCC3=CC=C(C=C3)F

>  <Isomeric SMILES>
CC1=CN=C(C=C1)N2CCN(CC2)CCCCC3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C20H26FN3/c1-17-5-10-20(22-16-17)24-14-12-23(13-15-24)11-3-2-4-18-6-8-19(21)9-7-18/h5-10,16H,2-4,11-15H2,1H3

>  <InChI Key>
KERODJLVCVZLOA-UHFFFAOYSA-N

