210332
  -OEChem-05132403332D

 56 60  0     0  0  0  0  0  0999 V2000
    2.8660   -5.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    2.3047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.6953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    5.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    5.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029    2.8940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6139    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2 41  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 15  2  0  0  0  0
  4 23  1  0  0  0  0
  5 16  1  0  0  0  0
  5 29  1  0  0  0  0
  5 50  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 53  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  2  0  0  0  0
  8 22  1  0  0  0  0
  8 29  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 16 22  2  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 20  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 52  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
210332

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
503

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFgB/AAAHgAQAAAACCjhlwY18L/JlACgASZjZACCgC2xEqAJ2aAodJiKaCLA2dGXJAhokALYyCcQAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N6-cyclohexyl-N2-(4-morpholinophenyl)-7H-purine-2,6-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N6-cyclohexyl-N2-[4-(4-morpholinyl)phenyl]-7H-purine-2,6-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-<I>N</I>-cyclohexyl-2-<I>N</I>-(4-morpholin-4-ylphenyl)-7<I>H</I>-purine-2,6-diamine

> <PUBCHEM_IUPAC_NAME>
6-N-cyclohexyl-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N6-cyclohexyl-N2-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclohexyl-[2-(4-morpholinoanilino)-7H-purin-6-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
ZFLJHSQHILSNCM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
393.22770851

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27N7O

> <PUBCHEM_MOLECULAR_WEIGHT>
393.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)NC2=NC(=NC3=C2NC=N3)NC4=CC=C(C=C4)N5CCOCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)NC2=NC(=NC3=C2NC=N3)NC4=CC=C(C=C4)N5CCOCC5

> <PUBCHEM_CACTVS_TPSA>
91

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.22770851

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  22  8
21  25  8
21  26  8
24  27  8
24  28  8
25  27  8
26  28  8
4  15  8
4  23  8
5  16  8
5  29  8
7  22  8
7  23  8
8  22  8
8  29  8

$$$$