68185279
  -OEChem-05092408392D

 47 50  0     0  0  0  0  0  0999 V2000
    2.0000   -3.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8762   -4.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -1.9006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -1.0959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.9041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870   -2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655   -3.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8547   -4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.6785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.9882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.1209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.1209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -4.0708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -4.0708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.5133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.2036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9732   -2.9385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664   -3.4708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690    0.2982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793   -2.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5861   -2.4377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.0941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.7141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7268   -4.8208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4614   -4.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9825   -3.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.2141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.2141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 21  1  0  0  0  0
  2 26  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6 14  2  0  0  0  0
  6 17  1  0  0  0  0
  7 19  2  0  0  0  0
  8 23  1  0  0  0  0
  8 25  2  0  0  0  0
  9 25  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
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 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68185279

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
451

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAsWLAAAAAAAFgB/gAAHgAYAAAADAjhnwY/sN9IFACiAzZnZACShCsxgqAd2CA4ZJiKKOLA2dGHpAhomALYyCcQgEAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[1-(2-methoxyethyl)-6-morpholino-pyrazolo[3,4-d]pyrimidin-4-yl]pyridin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
5-[1-(2-methoxyethyl)-6-(4-morpholinyl)-4-pyrazolo[3,4-d]pyrimidinyl]-2-pyridinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[1-(2-methoxyethyl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]pyridin-2-amine

> <PUBCHEM_IUPAC_NAME>
5-[1-(2-methoxyethyl)-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]pyridin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[1-(2-methoxyethyl)-6-morpholin-4-yl-pyrazolo[3,4-d]pyrimidin-4-yl]pyridin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-[1-(2-methoxyethyl)-6-morpholino-pyrazolo[3,4-d]pyrimidin-4-yl]-2-pyridyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21N7O2/c1-25-7-6-24-16-13(11-20-24)15(12-2-3-14(18)19-10-12)21-17(22-16)23-4-8-26-9-5-23/h2-3,10-11H,4-9H2,1H3,(H2,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
NYMDQOXKKSAZJJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
355.17567294

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21N7O2

> <PUBCHEM_MOLECULAR_WEIGHT>
355.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCN1C2=NC(=NC(=C2C=N1)C3=CN=C(C=C3)N)N4CCOCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCN1C2=NC(=NC(=C2C=N1)C3=CN=C(C=C3)N)N4CCOCC4

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.17567294

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  16  8
16  17  8
16  19  8
20  22  8
20  23  8
22  24  8
24  25  8
4  15  8
4  7  8
5  14  8
5  15  8
6  14  8
6  17  8
7  19  8
8  23  8
8  25  8

$$$$