70738795
  -OEChem-04252406102D

 55 58  0     1  0  0  0  0  0999 V2000
    2.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -2.3047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870   -3.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690   -0.1059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9977   -3.4479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7796   -3.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1763   -3.0626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  3 40  1  0  0  0  0
  4 15  1  0  0  0  0
  4 23  2  0  0  0  0
  5 16  1  0  0  0  0
  5 20  2  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 27  1  0  0  0  0
  7 19  2  0  0  0  0
  7 20  1  0  0  0  0
  8 24  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 21  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  2  0  0  0  0
 21 42  1  0  0  0  0
 22 26  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70738795

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
476

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAAsWLAAAAAAAFgB/gAAHgAYAAAADCjhnwY/sN/IFACiAzZnZACShCsxgqAd2KA4ZJiKaOLA2dGXpAhomALYyCcQgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methyl-N-[2-morpholino-2-(2-pyridyl)ethyl]-6-propyl-pyrazolo[3,4-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-N-[2-(4-morpholinyl)-2-(2-pyridinyl)ethyl]-6-propyl-4-pyrazolo[3,4-d]pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-methyl-<I>N</I>-(2-morpholin-4-yl-2-pyridin-2-ylethyl)-6-propylpyrazolo[3,4-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
1-methyl-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)-6-propylpyrazolo[3,4-d]pyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-N-(2-morpholin-4-yl-2-pyridin-2-yl-ethyl)-6-propyl-pyrazolo[3,4-d]pyrimidin-4-amine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27N7O/c1-3-6-18-24-19(15-13-23-26(2)20(15)25-18)22-14-17(16-7-4-5-8-21-16)27-9-11-28-12-10-27/h4-5,7-8,13,17H,3,6,9-12,14H2,1-2H3,(H,22,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
UZOIRPAQICPSDN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
381.22770851

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27N7O

> <PUBCHEM_MOLECULAR_WEIGHT>
381.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=NC(=C2C=NN(C2=N1)C)NCC(C3=CC=CC=N3)N4CCOCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=NC(=C2C=NN(C2=N1)C)NCC(C3=CC=CC=N3)N4CCOCC4

> <PUBCHEM_CACTVS_TPSA>
81

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.22770851

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  17  8
16  18  8
17  21  8
18  19  8
18  24  8
21  25  8
23  25  8
4  15  8
4  23  8
5  16  8
5  20  8
6  19  8
6  8  8
7  19  8
7  20  8
8  24  8
9  12  3

$$$$