
 CHEMBL1957010

 56 59  0  0  0  0  0  0  0  0999 V2000
    2.2530    1.7643    2.9785 C   0  0  0  0  0
    3.4102    1.4422    2.0563 C   0  0  0  0  0
    4.4294    2.2309    2.1796 N   0  0  0  0  0
    5.5436    2.0239    1.3755 C   0  0  0  0  0
    6.5250    2.9470    1.4988 N   0  0  0  0  0
    7.5928    2.7725    0.6792 C   0  0  0  0  0
    7.6858    1.7201   -0.2245 C   0  0  0  0  0
    6.7412    0.7577   -0.3100 N   0  0  0  0  0
    5.6627    0.9593    0.4968 C   0  0  0  0  0
    4.5224    0.0319    0.4343 C   0  0  0  0  0
    4.6143   -1.0007   -0.2257 O   0  0  0  0  0
    3.3720    0.3836    1.1669 N   0  0  0  0  0
    2.2312   -0.5398    1.0234 C   0  0  0  0  0
    1.5875   -0.5585   -0.3874 C   0  0  0  0  0
    0.5913   -1.7247   -0.5089 C   0  0  0  0  0
   -0.7145   -1.4336    0.2213 C   0  0  0  0  0
   -1.2999   -0.0918   -0.2143 C   0  0  0  0  0
   -0.3395    1.0078   -0.0087 N   0  0  0  0  0
    0.8979    0.7659   -0.7690 C   0  0  0  0  0
   -0.9744    2.3207   -0.2855 C   0  0  0  0  0
   -0.1317    3.4734    0.2734 C   0  0  0  0  0
   -1.3234    2.6019   -1.7540 C   0  0  0  0  0
    8.8170    1.6744   -1.0241 O   0  0  0  0  0
    8.7265    1.0326   -2.2369 C   0  0  0  0  0
    7.6520    1.1666   -3.1219 C   0  0  0  0  0
    7.6505    0.5085   -4.3487 C   0  0  0  0  0
    8.7551   -0.2570   -4.7127 C   0  0  0  0  0
    9.8573   -0.3609   -3.8624 C   0  0  0  0  0
    9.8428    0.2865   -2.6240 C   0  0  0  0  0
    8.7736   -1.1411   -6.3833 Br  0  0  0  0  0
    6.6148    1.9669   -2.8315 F   0  0  0  0  0
    2.6278    1.7738    4.0079 H   0  0  0  0  0
    1.4050    1.0895    2.9441 H   0  0  0  0  0
    1.8973    2.7725    2.7477 H   0  0  0  0  0
    8.3753    3.5186    0.7603 H   0  0  0  0  0
    1.4676   -0.3639    1.7748 H   0  0  0  0  0
    2.6222   -1.5428    1.2391 H   0  0  0  0  0
    2.3727   -0.7357   -1.1311 H   0  0  0  0  0
    1.0325   -2.6546   -0.1320 H   0  0  0  0  0
    0.3713   -1.8928   -1.5710 H   0  0  0  0  0
   -1.4359   -2.2325    0.0125 H   0  0  0  0  0
   -0.5518   -1.4343    1.3059 H   0  0  0  0  0
   -1.6042   -0.1628   -1.2655 H   0  0  0  0  0
   -2.2077    0.0874    0.3759 H   0  0  0  0  0
    0.6815    0.7353   -1.8449 H   0  0  0  0  0
    1.6123    1.5806   -0.6159 H   0  0  0  0  0
   -1.9158    2.3514    0.2800 H   0  0  0  0  0
    0.8066    3.6074   -0.2726 H   0  0  0  0  0
    0.0998    3.3087    1.3300 H   0  0  0  0  0
   -0.6859    4.4168    0.2067 H   0  0  0  0  0
   -0.4312    2.6568   -2.3862 H   0  0  0  0  0
   -1.8429    3.5632   -1.8419 H   0  0  0  0  0
   -1.9925    1.8410   -2.1665 H   0  0  0  0  0
    6.7923    0.6135   -5.0055 H   0  0  0  0  0
   10.7300   -0.9411   -4.1549 H   0  0  0  0  0
   10.7022    0.2079   -1.9643 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2 12  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 23  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
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 22 52  1  0  0  0
 22 53  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 31  1  0  0  0
 26 27  2  0  0  0
 26 54  1  0  0  0
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 29 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1957010

>  <PubChem CID>
57394881

>  <Formula>
C22H25BrFN5O2

>  <Molecular Weight>
490.377000

>  <IUPAC Name>
6-(4-bromo-2-fluorophenoxy)-2-methyl-3-[[(3S)-1-propan-2-ylpiperidin-3-yl]methyl]pteridin-4-one

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=NC2=NC=C(N=C2C(=O)N1CC3CCCN(C3)C(C)C)OC4=C(C=C(C=C4)Br)F

>  <Isomeric SMILES>
CC1=NC2=NC=C(N=C2C(=O)N1C[C@H]3CCCN(C3)C(C)C)OC4=C(C=C(C=C4)Br)F

>  <InChI Std. ID>
InChI=1S/C22H25BrFN5O2/c1-13(2)28-8-4-5-15(11-28)12-29-14(3)26-21-20(22(29)30)27-19(10-25-21)31-18-7-6-16(23)9-17(18)24/h6-7,9-10,13,15H,4-5,8,11-12H2,1-3H3/t15-/m0/s1

>  <InChI Key>
AJMIEEJXNRQUEB-HNNXBMFYSA-N

