DIB010181
 Wcorina  11010620293D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 48 51  0     0  0  0  0  0  0999 V2000
   -0.0465    1.3811   -0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865   -0.1431   -3.9517 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862    0.0517   -1.2679 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676    0.0249   -2.4986 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2014   -1.5361   -5.3817 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581   -1.2486   -3.1985 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342   -4.4546   -5.6067 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862   -3.4831   -7.3679 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383   -5.2681   -7.7743 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0657    0.7344   -3.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058   -0.3861   -3.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7351   -0.5276   -1.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    1.5204   -1.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2494   -1.2839   -4.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8231   -0.4014   -2.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.8641   -5.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224   -0.0487   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528    1.9788   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9249   -1.7138   -4.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5649    2.1794   -3.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2514    0.3062   -1.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5505   -0.8824   -5.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873   -2.6625   -5.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815   -3.6259   -4.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5754   -2.6191   -6.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1330   -4.3817   -6.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0189    0.6630   -3.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0338    1.9278   -1.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5126    1.8730   -2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039   -0.2078   -2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -1.6153   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1542    3.0642   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7917    1.6724    0.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4794   -0.4140    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433   -0.4297   -0.0567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6117    2.2508   -2.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2934    2.8323   -2.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4326    2.4844   -4.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0460    0.8981   -1.3944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3219    0.4654   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5185   -0.7499   -1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2386   -1.6143   -5.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3226   -1.1517   -6.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0106    0.1054   -5.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333   -3.6908   -3.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2696   -1.8901   -6.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877   -5.9313   -7.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7470   -5.2269   -8.7207 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

$$$$