
 CHEMBL224097

 57 60  0  0  0  0  0  0  0  0999 V2000
    3.1555    0.0638   -3.0119 C   0  0  0  0  0
    2.7412    0.3643   -1.5828 C   0  0  0  0  0
    3.2758    1.6377   -1.1905 O   0  0  0  0  0
    4.5203    1.6209   -0.6523 C   0  0  0  0  0
    5.1745    0.6272   -0.3771 O   0  0  0  0  0
    5.0445    3.0030   -0.5489 C   0  0  0  0  0
    4.1501    4.0685   -0.4233 C   0  0  0  0  0
    4.4795    5.3815   -0.3749 N   0  0  0  0  0
    5.7997    5.5825   -0.5439 C   0  0  0  0  0
    6.7937    4.6203   -0.6629 C   0  0  0  0  0
    6.4410    3.2518   -0.5897 C   0  0  0  0  0
    7.3887    2.2042   -0.6374 N   0  0  0  0  0
    8.4594    2.2439    0.3727 C   0  0  0  0  0
    7.9372    1.9378    1.7841 C   0  0  0  0  0
    9.0221    2.0701    2.8257 C   0  0  0  0  0
    9.2499    3.3013    3.4563 C   0  0  0  0  0
   10.2629    3.4203    4.4028 C   0  0  0  0  0
   11.0647    2.3358    4.7354 C   0  0  0  0  0
   10.8509    1.1089    4.1098 C   0  0  0  0  0
    9.8354    0.9763    3.1579 C   0  0  0  0  0
   10.4683    4.6016    5.0002 F   0  0  0  0  0
    7.9679    5.3822   -0.8765 C   0  0  0  0  0
    7.7547    6.7017   -0.8560 N   0  0  0  0  0
    6.4301    6.7965   -0.6221 N   0  0  0  0  0
    5.8005    8.0950   -0.4583 C   0  0  0  0  0
    5.6446    8.4507    1.0208 C   0  0  0  0  0
    6.9549    8.8631    1.6712 C   0  0  0  0  0
    7.5324   10.1259    1.4559 C   0  0  0  0  0
    8.7653   10.4542    2.0234 C   0  0  0  0  0
    9.4485    9.5207    2.7985 C   0  0  0  0  0
    8.8985    8.2593    3.0117 C   0  0  0  0  0
    7.6599    7.9334    2.4553 C   0  0  0  0  0
    4.4102    9.7485    1.2067 Cl  0  0  0  0  0
    2.7210   -0.8790   -3.3553 H   0  0  0  0  0
    4.2452    0.0006   -3.0983 H   0  0  0  0  0
    2.8313    0.8671   -3.6823 H   0  0  0  0  0
    3.0530   -0.4323   -0.8989 H   0  0  0  0  0
    1.6509    0.4391   -1.5212 H   0  0  0  0  0
    3.0781    3.8922   -0.3498 H   0  0  0  0  0
    6.9204    1.2872   -0.6143 H   0  0  0  0  0
    8.9961    3.1969    0.3537 H   0  0  0  0  0
    9.1997    1.4840    0.0934 H   0  0  0  0  0
    7.5147    0.9250    1.8168 H   0  0  0  0  0
    7.1099    2.6084    2.0491 H   0  0  0  0  0
    8.6470    4.1739    3.2214 H   0  0  0  0  0
   11.8487    2.4530    5.4762 H   0  0  0  0  0
   11.4743    0.2546    4.3622 H   0  0  0  0  0
    9.6821    0.0109    2.6785 H   0  0  0  0  0
    8.9718    5.0234   -1.0618 H   0  0  0  0  0
    4.8263    8.0291   -0.9576 H   0  0  0  0  0
    6.3990    8.8313   -1.0076 H   0  0  0  0  0
    5.2238    7.6030    1.5742 H   0  0  0  0  0
    7.0316   10.8700    0.8399 H   0  0  0  0  0
    9.1967   11.4369    1.8515 H   0  0  0  0  0
   10.4140    9.7731    3.2289 H   0  0  0  0  0
    9.4395    7.5248    3.6037 H   0  0  0  0  0
    7.2607    6.9352    2.6213 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  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 11  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  9 24  1  0  0  0
  9 10  1  0  0  0
 10 22  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 19 20  2  0  0  0
 19 47  1  0  0  0
 20 48  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
 26 33  1  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
 29 30  2  0  0  0
 29 54  1  0  0  0
 30 31  1  0  0  0
 30 55  1  0  0  0
 31 32  2  0  0  0
 31 56  1  0  0  0
 32 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL224097

>  <PubChem CID>
11619688

>  <Formula>
C25H24ClFN4O2

>  <Molecular Weight>
466.941000

>  <IUPAC Name>
ethyl 1-(2-chloro-2-phenylethyl)-4-[2-(3-fluorophenyl)ethylamino]pyrazolo[3,4-b]pyridine-5-carboxylate

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCOC(=O)C1=CN=C2C(=C1NCCC3=CC(=CC=C3)F)C=NN2CC(C4=CC=CC=C4)Cl

>  <Isomeric SMILES>
CCOC(=O)C1=CN=C2C(=C1NCCC3=CC(=CC=C3)F)C=NN2CC(C4=CC=CC=C4)Cl

>  <InChI Std. ID>
InChI=1S/C25H24ClFN4O2/c1-2-33-25(32)21-14-29-24-20(23(21)28-12-11-17-7-6-10-19(27)13-17)15-30-31(24)16-22(26)18-8-4-3-5-9-18/h3-10,13-15,22H,2,11-12,16H2,1H3,(H,28,29)

>  <InChI Key>
ANTKSEOWKXCTTM-UHFFFAOYSA-N

