66782013
  -OEChem-04252403302D

 27 30  0     0  0  0  0  0  0999 V2000
    4.6783    0.0247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.9753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.5847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.5847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8012    0.7800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6672    2.2800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9352    2.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4053    1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8012    2.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6672    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853    1.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8012    3.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2041    0.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  2  0  0  0  0
  5  9  2  0  0  0  0
  5 18  1  0  0  0  0
  6 11  2  0  0  0  0
  6 19  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  2  0  0  0  0
  8 17  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66782013

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
339

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzwAAAAAAAAAAAAAAAAAAAAWLAAAAsWAAAAAAAAFgB/gAAHAAIAAAACAjBFwQv8L4IEACgARZnZACQhC0xEqAVWCA4dBiAaIBAyMAUBAhICAJAQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-methyl-9-purin-9-yl-purine

> <PUBCHEM_IUPAC_CAS_NAME>
6-methyl-9-(9-purinyl)purine

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-methyl-9-purin-9-ylpurine

> <PUBCHEM_IUPAC_NAME>
6-methyl-9-purin-9-ylpurine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methyl-9-purin-9-yl-purine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-methyl-9-purin-9-yl-purine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H8N8/c1-7-9-11(15-4-13-7)19(6-17-9)18-5-16-8-2-12-3-14-10(8)18/h2-6H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
QRFUVHLEBFHDQZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
252.08719229

> <PUBCHEM_MOLECULAR_FORMULA>
C11H8N8

> <PUBCHEM_MOLECULAR_WEIGHT>
252.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(=NC=N1)N(C=N2)N3C=NC4=CN=CN=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C(=NC=N1)N(C=N2)N3C=NC4=CN=CN=C43

> <PUBCHEM_CACTVS_TPSA>
87.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.08719229

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1  12  8
1  9  8
10  15  8
11  13  8
13  17  8
2  11  8
2  14  8
3  10  8
3  12  8
4  13  8
4  14  8
5  18  8
5  9  8
6  11  8
6  19  8
7  15  8
7  18  8
8  17  8
8  19  8
9  10  8

$$$$