
 CHEMBL3122225

 47 50  0  0  0  0  0  0  0  0999 V2000
    5.7308   -3.0815    1.4129 C   0  0  0  0  0
    5.4646   -3.6176    0.0109 C   0  0  0  0  0
    5.9819   -5.0542   -0.1351 C   0  0  0  0  0
    5.0542   -5.6525   -1.1800 C   0  0  0  0  0
    3.7092   -5.0371   -0.8239 C   0  0  0  0  0
    4.0448   -3.7108   -0.3211 N   0  0  0  0  0
    3.2478   -2.5756   -0.4544 C   0  0  0  0  0
    3.7282   -1.4456   -0.3444 O   0  0  0  0  0
    1.8127   -2.7515   -0.7622 C   0  0  0  0  0
    1.1084   -3.8568   -0.4258 N   0  0  0  0  0
   -0.1348   -3.6063   -0.8822 N   0  0  0  0  0
   -0.2701   -2.3933   -1.4917 C   0  0  0  0  0
    0.9803   -1.7970   -1.4255 C   0  0  0  0  0
    1.1179   -0.5235   -2.0029 C   0  0  0  0  0
   -0.0097    0.0326   -2.6134 C   0  0  0  0  0
   -1.2087   -0.6737   -2.6017 C   0  0  0  0  0
   -1.3867   -1.8937   -2.0524 N   0  0  0  0  0
   -2.2589   -0.0847   -3.2797 O   0  0  0  0  0
   -3.5324   -0.6254   -2.9112 C   0  0  0  0  0
   -4.5880   -0.2414   -3.9262 C   0  0  0  0  0
   -4.3454   -0.4079   -5.2898 C   0  0  0  0  0
   -5.3698   -0.1477   -6.1955 C   0  0  0  0  0
   -6.6084    0.2642   -5.7212 C   0  0  0  0  0
   -6.7706    0.4042   -4.3537 C   0  0  0  0  0
   -5.7962    0.1574   -3.4501 N   0  0  0  0  0
   -1.1777   -4.5909   -0.7337 C   0  0  0  0  0
    5.3957   -2.0453    1.5182 H   0  0  0  0  0
    6.8016   -3.1105    1.6394 H   0  0  0  0  0
    5.2045   -3.6731    2.1706 H   0  0  0  0  0
    5.9387   -2.9671   -0.7345 H   0  0  0  0  0
    5.8788   -5.6112    0.8045 H   0  0  0  0  0
    7.0333   -5.0888   -0.4362 H   0  0  0  0  0
    5.3637   -5.3271   -2.1811 H   0  0  0  0  0
    5.0355   -6.7455   -1.1639 H   0  0  0  0  0
    3.0525   -4.9961   -1.6966 H   0  0  0  0  0
    3.2270   -5.5936   -0.0134 H   0  0  0  0  0
    2.0675    0.0034   -1.9899 H   0  0  0  0  0
    0.0476    1.0046   -3.0923 H   0  0  0  0  0
   -3.8085   -0.2295   -1.9253 H   0  0  0  0  0
   -3.5363   -1.7222   -2.8758 H   0  0  0  0  0
   -3.3759   -0.7481   -5.6414 H   0  0  0  0  0
   -5.2035   -0.2755   -7.2612 H   0  0  0  0  0
   -7.4289    0.4669   -6.3993 H   0  0  0  0  0
   -7.7206    0.7205   -3.9330 H   0  0  0  0  0
   -0.7669   -5.4920   -0.2720 H   0  0  0  0  0
   -1.5713   -4.8312   -1.7249 H   0  0  0  0  0
   -1.9623   -4.1704   -0.0999 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 22 23  2  0  0  0
 22 42  1  0  0  0
 23 24  1  0  0  0
 23 43  1  0  0  0
 24 25  2  0  0  0
 24 44  1  0  0  0
 26 45  1  0  0  0
 26 46  1  0  0  0
 26 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3122225

>  <PubChem CID>
76321786

>  <Formula>
C19H21N5O2

>  <Molecular Weight>
351.410000

>  <IUPAC Name>
[1-methyl-6-(pyridin-2-ylmethoxy)pyrazolo[3,4-b]pyridin-3-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CCCN1C(=O)C2=NN(C3=C2C=CC(=N3)OCC4=CC=CC=N4)C

>  <Isomeric SMILES>
C[C@@H]1CCCN1C(=O)C2=NN(C3=C2C=CC(=N3)OCC4=CC=CC=N4)C

>  <InChI Std. ID>
InChI=1S/C19H21N5O2/c1-13-6-5-11-24(13)19(25)17-15-8-9-16(21-18(15)23(2)22-17)26-12-14-7-3-4-10-20-14/h3-4,7-10,13H,5-6,11-12H2,1-2H3/t13-/m1/s1

>  <InChI Key>
CFGXSLFUPKEOSD-CYBMUJFWSA-N

