
 CHEMBL2111718

 55 58  0  0  0  0  0  0  0  0999 V2000
    3.8898    3.8812    5.9065 C   0  0  0  0  0
    4.9717    4.0093    4.8464 C   0  0  0  0  0
    4.3808    4.4119    3.5002 C   0  0  0  0  0
    5.4388    4.5159    2.5457 O   0  0  0  0  0
    4.9691    4.7822    1.2747 C   0  0  0  0  0
    3.6800    5.0929    1.1191 N   0  0  0  0  0
    3.3365    5.2709   -0.1694 C   0  0  0  0  0
    4.1948    5.1781   -1.2476 C   0  0  0  0  0
    3.3636    5.3454   -2.3686 C   0  0  0  0  0
    2.0752    5.5013   -2.0490 N   0  0  0  0  0
    2.0673    5.5100   -0.6821 N   0  0  0  0  0
    0.8556    5.7066    0.0427 C   0  0  0  0  0
    0.8728    6.1120    1.3854 C   0  0  0  0  0
   -0.3241    6.2714    2.0884 C   0  0  0  0  0
   -1.5404    6.0140    1.4624 C   0  0  0  0  0
   -1.5657    5.6195    0.1254 C   0  0  0  0  0
   -0.3742    5.4828   -0.5916 C   0  0  0  0  0
    5.5464    4.9148   -0.9832 C   0  0  0  0  0
    5.9001    4.6952    0.3072 N   0  0  0  0  0
    6.4924    4.8333   -2.0119 N   0  0  0  0  0
    7.8819    4.5308   -1.5944 C   0  0  0  0  0
    8.0447    3.0032   -1.4329 C   0  0  0  0  0
    9.4201    2.5401   -1.0140 C   0  0  0  0  0
    9.9996    2.9909    0.1788 C   0  0  0  0  0
   11.2607    2.5383    0.5695 C   0  0  0  0  0
   11.9500    1.6203   -0.2224 C   0  0  0  0  0
   11.3777    1.1535   -1.4023 C   0  0  0  0  0
   10.1193    1.6089   -1.7975 C   0  0  0  0  0
    8.8379    5.0829   -2.6769 C   0  0  0  0  0
    8.5769    6.4786   -2.8804 O   0  0  0  0  0
    4.3312    3.6039    6.8688 H   0  0  0  0  0
    3.1620    3.1113    5.6317 H   0  0  0  0  0
    3.3551    4.8266    6.0365 H   0  0  0  0  0
    5.5097    3.0589    4.7441 H   0  0  0  0  0
    5.7164    4.7496    5.1588 H   0  0  0  0  0
    3.8757    5.3804    3.6067 H   0  0  0  0  0
    3.6573    3.6483    3.1862 H   0  0  0  0  0
    3.6434    5.3199   -3.4136 H   0  0  0  0  0
    1.7979    6.3442    1.9040 H   0  0  0  0  0
   -0.3031    6.5978    3.1258 H   0  0  0  0  0
   -2.4693    6.1247    2.0158 H   0  0  0  0  0
   -2.5169    5.4133   -0.3609 H   0  0  0  0  0
   -0.4176    5.1628   -1.6306 H   0  0  0  0  0
    6.4732    5.7025   -2.5510 H   0  0  0  0  0
    8.1199    5.0653   -0.6663 H   0  0  0  0  0
    7.7668    2.5186   -2.3789 H   0  0  0  0  0
    7.3316    2.6181   -0.6936 H   0  0  0  0  0
    9.4654    3.6882    0.8225 H   0  0  0  0  0
   11.7013    2.8932    1.4970 H   0  0  0  0  0
   12.9274    1.2611    0.0882 H   0  0  0  0  0
   11.9072    0.4260   -2.0127 H   0  0  0  0  0
    9.6822    1.2215   -2.7153 H   0  0  0  0  0
    8.6909    4.5745   -3.6356 H   0  0  0  0  0
    9.8824    4.9746   -2.3697 H   0  0  0  0  0
    9.3153    6.8242   -3.4112 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  5 19  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 29  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 26 27  1  0  0  0
 26 50  1  0  0  0
 27 28  2  0  0  0
 27 51  1  0  0  0
 28 52  1  0  0  0
 29 30  1  0  0  0
 29 53  1  0  0  0
 29 54  1  0  0  0
 30 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2111718

>  <PubChem CID>
15667131

>  <Formula>
C23H25N5O2

>  <Molecular Weight>
403.486000

>  <IUPAC Name>
(2S)-3-phenyl-2-[(1-phenyl-6-propoxypyrazolo[3,4-d]pyrimidin-4-yl)amino]propan-1-ol

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCOC1=NC2=C(C=NN2C3=CC=CC=C3)C(=N1)NC(CC4=CC=CC=C4)CO

>  <Isomeric SMILES>
CCCOC1=NC2=C(C=NN2C3=CC=CC=C3)C(=N1)N[C@@H](CC4=CC=CC=C4)CO

>  <InChI Std. ID>
InChI=1S/C23H25N5O2/c1-2-13-30-23-26-21(25-18(16-29)14-17-9-5-3-6-10-17)20-15-24-28(22(20)27-23)19-11-7-4-8-12-19/h3-12,15,18,29H,2,13-14,16H2,1H3,(H,25,26,27)/t18-/m0/s1

>  <InChI Key>
AMJHXTWLUCVTRC-SFHVURJKSA-N

