69636333
  -OEChem-05132418402D

 33 36  0     0  0  0  0  0  0999 V2000
    6.3919    0.4753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -0.4753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3919    2.0847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -2.0847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2041    0.2800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0702    1.7800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2041    3.2800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3381    0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3381    1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083    1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2041    2.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0702    0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9362    0.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883    1.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848   -1.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6262   -0.2569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4731   -0.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2462    0.8169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7411    3.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6672    3.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.3400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  2  0  0  0  0
  4 15  1  0  0  0  0
  4 17  2  0  0  0  0
  5 12  2  0  0  0  0
  5 20  1  0  0  0  0
  6 13  2  0  0  0  0
  6 21  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8 19  1  0  0  0  0
  8 21  2  0  0  0  0
  9 18  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 19  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 21  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 20 22  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69636333

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
421

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzwAAAAAAAAAAAAAAAAAAAAWLAAAAsWAAAAAAAAFgB/gAAHAAYAAAACAiBFwQH8L5IEACgAQZhZACQhC0REKAVUCA4VBCASABASEAUBAgICALAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9-(6-amino-2-methyl-purin-9-yl)purine-2,6-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
9-(6-amino-2-methyl-9-purinyl)purine-2,6-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
9-(6-amino-2-methylpurin-9-yl)purine-2,6-diamine

> <PUBCHEM_IUPAC_NAME>
9-(6-amino-2-methylpurin-9-yl)purine-2,6-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-(6-azanyl-2-methyl-purin-9-yl)purine-2,6-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-amino-9-(6-amino-2-methyl-purin-9-yl)purin-6-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H11N11/c1-4-17-7(12)5-9(18-4)21(2-15-5)22-3-16-6-8(13)19-11(14)20-10(6)22/h2-3H,1H3,(H2,12,17,18)(H4,13,14,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
ASCDTNLYRFTLBO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
297.11988940

> <PUBCHEM_MOLECULAR_FORMULA>
C11H11N11

> <PUBCHEM_MOLECULAR_WEIGHT>
297.28

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

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

> <PUBCHEM_CACTVS_TPSA>
165

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
297.11988940

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  16  8
12  14  8
13  15  8
14  18  8
15  19  8
2  13  8
2  17  8
3  14  8
3  16  8
4  15  8
4  17  8
5  12  8
5  20  8
6  13  8
6  21  8
7  18  8
7  20  8
8  19  8
8  21  8

$$$$