
 CHEMBL52800

 51 55  0  0  0  0  0  0  0  0999 V2000
    4.4289   -1.5482    2.0857 C   0  0  0  0  0
    5.1660   -0.7476    3.0038 O   0  0  0  0  0
    5.4773    0.4958    2.4908 C   0  0  0  0  0
    5.4514    0.6975    1.1576 N   0  0  0  0  0
    5.7708    1.9534    0.7505 C   0  0  0  0  0
    6.1022    3.0209    1.5920 C   0  0  0  0  0
    6.1348    2.7491    2.9574 C   0  0  0  0  0
    5.8281    1.4693    3.4159 C   0  0  0  0  0
    6.4015    4.3222    1.1430 N   0  0  0  0  0
    6.4027    4.5966   -0.1394 C   0  0  0  0  0
    6.0666    3.5347   -1.0759 C   0  0  0  0  0
    5.9100    3.5211   -2.4514 C   0  0  0  0  0
    5.5830    2.1955   -2.8358 C   0  0  0  0  0
    5.5114    1.4430   -1.6852 C   0  0  0  0  0
    5.7778    2.2688   -0.6200 N   0  0  0  0  0
    6.7166    5.8937   -0.5466 N   0  0  0  0  0
    7.9278    6.0653   -1.3765 C   0  0  0  0  0
    8.0128    7.4910   -1.9575 C   0  0  0  0  0
    7.9362    8.5809   -0.9575 N   0  0  0  0  0
    6.7011    8.3723   -0.1649 C   0  0  0  0  0
    6.5536    6.9675    0.4601 C   0  0  0  0  0
    9.1151    8.6413   -0.0739 C   0  0  0  0  0
   10.4140    8.9091   -0.8065 C   0  0  0  0  0
   10.5776   10.0783   -1.5670 C   0  0  0  0  0
   11.7745   10.3193   -2.2423 C   0  0  0  0  0
   12.8081    9.3951   -2.1557 C   0  0  0  0  0
   12.6700    8.2341   -1.4053 C   0  0  0  0  0
   11.4745    7.9907   -0.7287 C   0  0  0  0  0
   13.9564    9.6256   -2.8060 F   0  0  0  0  0
    4.1815   -2.4880    2.5892 H   0  0  0  0  0
    5.0192   -1.7929    1.1969 H   0  0  0  0  0
    3.4866   -1.0603    1.8101 H   0  0  0  0  0
    6.3965    3.5355    3.6582 H   0  0  0  0  0
    5.8465    1.2389    4.4758 H   0  0  0  0  0
    6.0196    4.3703   -3.1109 H   0  0  0  0  0
    5.4066    1.8335   -3.8411 H   0  0  0  0  0
    5.2823    0.3960   -1.5274 H   0  0  0  0  0
    7.9324    5.3622   -2.2136 H   0  0  0  0  0
    8.8159    5.8433   -0.7734 H   0  0  0  0  0
    8.9160    7.5850   -2.5698 H   0  0  0  0  0
    7.1798    7.6285   -2.6604 H   0  0  0  0  0
    6.6277    9.1333    0.6225 H   0  0  0  0  0
    5.8435    8.5514   -0.8265 H   0  0  0  0  0
    7.2846    6.8371    1.2676 H   0  0  0  0  0
    5.5541    6.8982    0.9069 H   0  0  0  0  0
    9.2200    7.7318    0.5279 H   0  0  0  0  0
    8.9851    9.4627    0.6434 H   0  0  0  0  0
    9.7627   10.7962   -1.6414 H   0  0  0  0  0
   11.9042   11.2185   -2.8361 H   0  0  0  0  0
   13.4922    7.5278   -1.3520 H   0  0  0  0  0
   11.3745    7.0788   -0.1423 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  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 15  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 26 27  1  0  0  0
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 27 28  2  0  0  0
 27 50  1  0  0  0
 28 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL52800

>  <PubChem CID>
10715484

>  <Formula>
C22H22FN5O

>  <Molecular Weight>
391.450000

>  <IUPAC Name>


>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=NC2=C(C=C1)N=C(C3=CC=CN32)N4CCN(CC4)CC5=CC=C(C=C5)F

>  <Isomeric SMILES>
COC1=NC2=C(C=C1)N=C(C3=CC=CN32)N4CCN(CC4)CC5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C22H22FN5O/c1-29-20-9-8-18-21(25-20)28-10-2-3-19(28)22(24-18)27-13-11-26(12-14-27)15-16-4-6-17(23)7-5-16/h2-10H,11-15H2,1H3

>  <InChI Key>
ARCIIEQRTPPAQU-UHFFFAOYSA-N

