
 CHEMBL3410319

 51 54  0  0  0  0  0  0  0  0999 V2000
    8.5292   -0.3992   -0.5088 C   0  0  0  0  0
    8.8136   -0.1100    0.9550 C   0  0  0  0  0
    7.7613    0.6829    1.5250 O   0  0  0  0  0
    7.7801    2.0028    1.2138 C   0  0  0  0  0
    8.6320    2.5820    0.5607 O   0  0  0  0  0
    6.5180    2.6177    1.6523 C   0  0  0  0  0
    5.9438    3.5500    0.8317 N   0  0  0  0  0
    4.7025    4.0661    1.1021 C   0  0  0  0  0
    3.9049    3.7314    2.1484 N   0  0  0  0  0
    4.4695    2.8457    2.9931 C   0  0  0  0  0
    3.9305    2.3436    4.1053 N   0  0  0  0  0
    4.8787    1.5103    4.5804 N   0  0  0  0  0
    5.9969    1.4349    3.7928 C   0  0  0  0  0
    5.7455    2.2910    2.7515 C   0  0  0  0  0
    4.6496    0.8060    5.8204 C   0  0  0  0  0
    4.1513    4.9651    0.1323 N   0  0  0  0  0
    4.6953    5.0223   -1.1557 C   0  0  0  0  0
    4.7773    6.0543   -1.8224 O   0  0  0  0  0
    5.1633    3.7640   -1.8178 C   0  0  0  0  0
    6.2947    3.8312   -2.6423 C   0  0  0  0  0
    6.7852    2.6698   -3.2299 C   0  0  0  0  0
    6.1572    1.4489   -3.0127 C   0  0  0  0  0
    5.0114    1.3745   -2.2266 C   0  0  0  0  0
    4.4987    2.5362   -1.6416 C   0  0  0  0  0
    6.6491    0.3286   -3.5590 F   0  0  0  0  0
    7.8751    2.7350   -4.0065 F   0  0  0  0  0
    3.3943    6.0212    0.6540 C   0  0  0  0  0
    3.5218    6.4524    1.8030 O   0  0  0  0  0
    2.4311    6.7560   -0.2255 C   0  0  0  0  0
    2.1306    8.0865    0.1129 C   0  0  0  0  0
    1.2324    8.8160   -0.6574 C   0  0  0  0  0
    0.6235    8.2374   -1.7623 C   0  0  0  0  0
    0.8910    6.9140   -2.0993 C   0  0  0  0  0
    1.7832    6.1647   -1.3220 C   0  0  0  0  0
   -0.2360    8.9452   -2.5080 F   0  0  0  0  0
    0.9562   10.0834   -0.3212 F   0  0  0  0  0
    9.2356   -1.1340   -0.9044 H   0  0  0  0  0
    8.6107    0.5110   -1.1109 H   0  0  0  0  0
    7.5097   -0.7771   -0.6395 H   0  0  0  0  0
    9.7869    0.3735    1.0950 H   0  0  0  0  0
    8.8329   -1.0517    1.5131 H   0  0  0  0  0
    6.8362    0.8025    4.0499 H   0  0  0  0  0
    3.6002    0.5040    5.8675 H   0  0  0  0  0
    4.8926    1.4819    6.6436 H   0  0  0  0  0
    5.2898   -0.0791    5.8529 H   0  0  0  0  0
    6.8094    4.7729   -2.8134 H   0  0  0  0  0
    4.5306    0.4127   -2.0731 H   0  0  0  0  0
    3.5969    2.4640   -1.0383 H   0  0  0  0  0
    2.5917    8.5634    0.9743 H   0  0  0  0  0
    0.4028    6.4763   -2.9648 H   0  0  0  0  0
    1.9613    5.1287   -1.5938 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 16  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 27  1  0  0  0
 16 17  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 48  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 49  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 50  1  0  0  0
 34 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3410319

>  <PubChem CID>
118732303

>  <Formula>
C23H15F4N5O4

>  <Molecular Weight>
501.398000

>  <IUPAC Name>
ethyl 6-[bis(3,4-difluorobenzoyl)amino]-2-methylpyrazolo[3,4-d]pyrimidine-4-carboxylate

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCOC(=O)C1=NC(=NC2=NN(C=C12)C)N(C(=O)C3=CC(=C(C=C3)F)F)C(=O)C4=CC(=C(C=C4)F)F

>  <Isomeric SMILES>
CCOC(=O)C1=NC(=NC2=NN(C=C12)C)N(C(=O)C3=CC(=C(C=C3)F)F)C(=O)C4=CC(=C(C=C4)F)F

>  <InChI Std. ID>
InChI=1S/C23H15F4N5O4/c1-3-36-22(35)18-13-10-31(2)30-19(13)29-23(28-18)32(20(33)11-4-6-14(24)16(26)8-11)21(34)12-5-7-15(25)17(27)9-12/h4-10H,3H2,1-2H3

>  <InChI Key>
ADGRDHUYXHCLRB-UHFFFAOYSA-N

