DIB010181
  -OEChem-02031521052D

 48 51  0     0  0  0  0  0  0999 V2000
    2.0000   -3.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -2.2097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -0.6003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870   -3.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655   -3.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192   -3.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9803   -3.0324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -4.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -4.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4377   -3.9732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722   -3.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6934   -2.7598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4577   -3.4905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5051   -4.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3806   -4.3186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600   -2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4800   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 11  2  0  0  0  0
  4 15  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  2  0  0  0  0
  6 15  2  0  0  0  0
  6 19  1  0  0  0  0
  7 24  2  0  0  0  0
  7 26  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  2  0  0  0  0
  9 26  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 19  2  0  0  0  0
 16 22  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 23  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46912230

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
466

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB74AAAAAAAAAAAAAAAAAAAAWAAAAAsWLAAAAAAAFgB/gAAHgAQAAAADCjhnwYv8L9MFACgAxZnZACCgC0xEKAB2CA4VJiKaKLA2cGXJAhogALYyCYQAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(9-isopropyl-8-methyl-2-morpholino-purin-6-yl)pyrimidin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
5-[8-methyl-2-(4-morpholinyl)-9-propan-2-yl-6-purinyl]-2-pyrimidinamine

> <PUBCHEM_IUPAC_NAME>
5-(8-methyl-2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)pyrimidin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(8-methyl-2-morpholin-4-yl-9-propan-2-yl-purin-6-yl)pyrimidin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-(9-isopropyl-8-methyl-2-morpholino-purin-6-yl)pyrimidin-2-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22N8O/c1-10(2)25-11(3)21-14-13(12-8-19-16(18)20-9-12)22-17(23-15(14)25)24-4-6-26-7-5-24/h8-10H,4-7H2,1-3H3,(H2,18,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
QYBGBLQCOOISAR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
354.191657

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22N8O

> <PUBCHEM_MOLECULAR_WEIGHT>
354.40958

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=C(N=C(N=C2N1C(C)C)N3CCOCC3)C4=CN=C(N=C4)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=C(N=C(N=C2N1C(C)C)N3CCOCC3)C4=CN=C(N=C4)N

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.191657

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
14  19  8
2  11  8
2  16  8
23  24  8
23  25  8
4  11  8
4  15  8
5  14  8
5  16  8
6  15  8
6  19  8
7  24  8
7  26  8
8  25  8
8  26  8

$$$$