
 CHEMBL2443009

 57 59  0  0  0  0  0  0  0  0999 V2000
    1.5785    3.3489    0.7439 C   0  0  0  0  0
    2.2618    2.2371    0.1845 O   0  0  0  0  0
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    2.6387    0.9559   -1.8161 C   0  0  0  0  0
    2.6188   -0.2952   -1.1280 N   0  0  0  0  0
    3.3597   -0.3452    0.1577 C   0  0  0  0  0
    3.2669   -1.7286    0.8549 C   0  0  0  0  0
    3.5746   -2.9039    0.0146 N   0  0  0  0  0
    2.6795   -2.8181   -1.1598 C   0  0  0  0  0
    2.7760   -1.5091   -1.9674 C   0  0  0  0  0
    5.0094   -2.9072   -0.3422 C   0  0  0  0  0
    5.3829   -4.1126   -1.1333 C   0  0  0  0  0
    5.0350   -5.4366   -0.9670 C   0  0  0  0  0
    5.5953   -6.0577   -2.0389 N   0  0  0  0  0
    6.3101   -5.2027   -2.7886 N   0  0  0  0  0
    6.1816   -3.9992   -2.2453 N   0  0  0  0  0
    5.4344   -7.4331   -2.4496 C   0  0  0  0  0
    4.4393   -7.6097   -3.6008 C   0  0  0  0  0
    3.0101   -7.2035   -3.2221 C   0  0  0  0  0
    1.9964   -7.4130   -4.3506 C   0  0  0  0  0
    1.7403   -8.8848   -4.6656 C   0  0  0  0  0
    0.6591   -9.0524   -5.7188 C   0  0  0  0  0
    0.4840  -10.3813   -5.9488 F   0  0  0  0  0
    1.3865    3.1226    1.7979 H   0  0  0  0  0
    0.6122    3.5101    0.2537 H   0  0  0  0  0
    2.1959    4.2518    0.7166 H   0  0  0  0  0
    2.3848    4.3822   -1.4365 H   0  0  0  0  0
    2.6761    4.3375   -3.8550 H   0  0  0  0  0
    2.9263    2.1707   -5.0331 H   0  0  0  0  0
    2.9096    0.0999   -3.8137 H   0  0  0  0  0
    2.9546    0.3459    0.8959 H   0  0  0  0  0
    4.4105   -0.0813   -0.0114 H   0  0  0  0  0
    3.9109   -1.7288    1.7451 H   0  0  0  0  0
    2.2455   -1.8518    1.2424 H   0  0  0  0  0
    2.8362   -3.6686   -1.8331 H   0  0  0  0  0
    1.6458   -2.9321   -0.8038 H   0  0  0  0  0
    3.7414   -1.4885   -2.4883 H   0  0  0  0  0
    1.9760   -1.5459   -2.7176 H   0  0  0  0  0
    5.6068   -2.9253    0.5779 H   0  0  0  0  0
    5.3052   -2.0063   -0.8932 H   0  0  0  0  0
    4.4092   -5.9377   -0.2434 H   0  0  0  0  0
    5.1202   -8.0118   -1.5739 H   0  0  0  0  0
    6.4247   -7.7973   -2.7478 H   0  0  0  0  0
    4.4606   -8.6631   -3.8997 H   0  0  0  0  0
    4.7642   -7.0237   -4.4691 H   0  0  0  0  0
    2.9924   -6.1396   -2.9590 H   0  0  0  0  0
    2.6885   -7.7558   -2.3302 H   0  0  0  0  0
    2.3352   -6.8901   -5.2534 H   0  0  0  0  0
    1.0507   -6.9440   -4.0509 H   0  0  0  0  0
    1.4409   -9.4213   -3.7577 H   0  0  0  0  0
    2.6527   -9.3728   -5.0240 H   0  0  0  0  0
    0.9422   -8.5809   -6.6645 H   0  0  0  0  0
   -0.2972   -8.6393   -5.3852 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
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M  END

>  <Chemical Name>
CHEMBL2443009

>  <PubChem CID>
72544566

>  <Formula>
C20H30FN5O

>  <Molecular Weight>
375.492000

>  <IUPAC Name>
1-[[1-(6-fluorohexyl)triazol-4-yl]methyl]-4-(2-methoxyphenyl)piperazine

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CC3=CN(N=N3)CCCCCCF

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CC3=CN(N=N3)CCCCCCF

>  <InChI Std. ID>
InChI=1S/C20H30FN5O/c1-27-20-9-5-4-8-19(20)25-14-12-24(13-15-25)16-18-17-26(23-22-18)11-7-3-2-6-10-21/h4-5,8-9,17H,2-3,6-7,10-16H2,1H3

>  <InChI Key>
UQNPMHBOQOCPSK-UHFFFAOYSA-N

