
 CHEMBL2382412

 54 57  0  0  0  0  0  0  0  0999 V2000
    0.9821   -0.2281    0.2475 C   0  0  0  0  0
    2.3908    0.3188   -0.0109 C   0  0  0  0  0
    3.3587   -0.7964   -0.4979 C   0  0  0  0  0
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    2.3327    1.4242   -1.0049 N   0  0  0  0  0
    3.3618    2.3650   -0.8907 C   0  0  0  0  0
    3.9876    2.5128    0.2884 N   0  0  0  0  0
    4.9900    3.4155    0.3658 C   0  0  0  0  0
    5.4280    4.1754   -0.6905 C   0  0  0  0  0
    4.7096    3.9878   -1.8444 C   0  0  0  0  0
    3.7015    3.0961   -1.9673 N   0  0  0  0  0
    6.4844    5.0031   -0.4883 O   0  0  0  0  0
    7.1936    5.4071   -1.6598 C   0  0  0  0  0
    8.5868    5.7947   -1.2288 C   0  0  0  0  0
    8.9761    7.1231   -1.0087 C   0  0  0  0  0
   10.2829    7.3652   -0.5965 C   0  0  0  0  0
   11.2040    6.3968   -0.3811 N   0  0  0  0  0
   10.8041    5.1244   -0.5780 C   0  0  0  0  0
    9.5274    4.7790   -0.9923 C   0  0  0  0  0
    8.0946    8.2322   -1.1971 C   0  0  0  0  0
    7.3723    9.1231   -1.3688 N   0  0  0  0  0
    2.4280   -2.3687   -2.2168 C   0  0  0  0  0
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    2.3437   -3.2382   -1.1722 O   0  0  0  0  0
    1.6282   -4.4600   -1.4677 C   0  0  0  0  0
    1.3818   -5.3683   -0.2466 C   0  0  0  0  0
    0.0224   -5.7412   -0.8692 C   0  0  0  0  0
    0.0769   -4.3701   -1.6192 C   0  0  0  0  0
   -0.5052   -3.3239   -0.9770 F   0  0  0  0  0
   -0.4080   -4.3668   -2.8831 F   0  0  0  0  0
   -0.9909   -5.9141    0.0116 F   0  0  0  0  0
    0.0466   -6.8486   -1.6514 F   0  0  0  0  0
    0.3182    0.5722    0.5918 H   0  0  0  0  0
    1.0088   -1.0013    1.0228 H   0  0  0  0  0
    0.5295   -0.6712   -0.6441 H   0  0  0  0  0
    2.7402    0.6723    0.9673 H   0  0  0  0  0
    3.3258   -1.6525    0.1827 H   0  0  0  0  0
    4.3893   -0.4199   -0.4915 H   0  0  0  0  0
    4.0834    0.3198   -2.8750 H   0  0  0  0  0
    2.8151   -0.4362   -3.8471 H   0  0  0  0  0
    2.0490    1.8329   -3.1058 H   0  0  0  0  0
    1.0459    0.5791   -2.4378 H   0  0  0  0  0
    5.4586    3.4965    1.3425 H   0  0  0  0  0
    4.9035    4.5528   -2.7496 H   0  0  0  0  0
    6.6674    6.2352   -2.1462 H   0  0  0  0  0
    7.2789    4.5880   -2.3870 H   0  0  0  0  0
   10.6432    8.3759   -0.4163 H   0  0  0  0  0
   11.5576    4.3639   -0.3867 H   0  0  0  0  0
    9.2695    3.7311   -1.1206 H   0  0  0  0  0
    2.1065   -5.0092   -2.2915 H   0  0  0  0  0
    1.3029   -4.8366    0.7082 H   0  0  0  0  0
    2.0839   -6.1985   -0.1340 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
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 18 19  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2382412

>  <PubChem CID>
73353419

>  <Formula>
C21H20F4N6O3

>  <Molecular Weight>
480.424000

>  <IUPAC Name>
(2,2,3,3-tetrafluorocyclobutyl) (3R)-4-[5-[(3-cyanopyridin-4-yl)methoxy]pyrimidin-2-yl]-3-methylpiperazine-1-carboxylate

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=NC=C3)C#N)C(=O)OC4CC(C4(F)F)(F)F

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1C2=NC=C(C=N2)OCC3=C(C=NC=C3)C#N)C(=O)OC4CC(C4(F)F)(F)F

>  <InChI Std. ID>
InChI=1S/C21H20F4N6O3/c1-13-11-30(19(32)34-17-6-20(22,23)21(17,24)25)4-5-31(13)18-28-9-16(10-29-18)33-12-14-2-3-27-8-15(14)7-26/h2-3,8-10,13,17H,4-6,11-12H2,1H3/t13-,17?/m1/s1

>  <InChI Key>
DFBQZZNEWIABJW-FWJOYPJLSA-N

