69779924
  -OEChem-05112420592D

 28 30  0     0  0  0  0  0  0999 V2000
    3.2152    1.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    0.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602    6.4202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602    4.8108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480    4.6155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819    6.1155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    6.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    5.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480    6.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    5.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819    5.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    2.3940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528    7.0095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480    7.2355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7638    5.6155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450    4.8055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  4 18  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  2  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  2  0  0  0  0
  8 14  2  0  0  0  0
  8 19  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69779924

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
232

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzwAAAAAAAAAAAAAAAAAAAAWLAAAAsWAAAAAAAAFgB/gAAHAAQAAAACAjBFwQt8L7JkACgARZnZACAgC2REqABUaA4dBCASIBASEAUBAgIEAJAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7H-purin-8-amine;7H-purine

> <PUBCHEM_IUPAC_CAS_NAME>
7H-purin-8-amine;7H-purine

> <PUBCHEM_IUPAC_NAME_MARKUP>
7<I>H</I>-purin-8-amine;7<I>H</I>-purine

> <PUBCHEM_IUPAC_NAME>
7H-purin-8-amine;7H-purine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7H-purin-8-amine;7H-purine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7H-purine;7H-purin-8-ylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H5N5.C5H4N4/c6-5-9-3-1-7-2-8-4(3)10-5;1-4-5(8-2-6-1)9-3-7-4/h1-2H,(H3,6,7,8,9,10);1-3H,(H,6,7,8,9)

> <PUBCHEM_IUPAC_INCHIKEY>
RYPWXUHXEYRBFF-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
255.09809133

> <PUBCHEM_MOLECULAR_FORMULA>
C10H9N9

> <PUBCHEM_MOLECULAR_WEIGHT>
255.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C2C(=NC=N1)N=CN2.C1=C2C(=NC=N1)N=C(N2)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C2C(=NC=N1)N=CN2.C1=C2C(=NC=N1)N=C(N2)N

> <PUBCHEM_CACTVS_TPSA>
135

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
255.09809133

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  12  8
10  11  8
10  15  8
13  14  8
13  16  8
2  11  8
2  12  8
3  13  8
3  17  8
4  11  8
4  18  8
5  14  8
5  17  8
7  15  8
7  18  8
8  14  8
8  19  8
9  16  8
9  19  8

$$$$