67703982
  -OEChem-04242401112D

 24 25  0     1  0  0  0  0  0999 V2000
    4.9889    0.7993    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783   -0.1513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.7607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    1.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    0.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812    0.9181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7826    1.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070    2.0050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596    1.1295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.9560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674    1.7634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4707    2.5453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6888    2.1486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4  7  2  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  2  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67703982

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
174

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzgAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgB+AAAHAAIAAAACAjBFwQv8L4IEACgARZnZACQhC0REqAVUCA4dBCASIBASEAUBAgICAJAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-ethyl-N-methyl-purin-9-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-ethyl-N-methyl-9-purinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-ethyl-<I>N</I>-methylpurin-9-amine

> <PUBCHEM_IUPAC_NAME>
N-ethyl-N-methylpurin-9-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-ethyl-N-methyl-purin-9-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethyl-methyl-purin-9-yl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H11N5/c1-3-12(2)13-6-11-7-4-9-5-10-8(7)13/h4-6H,3H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZBCJGXZBRWKSGO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
177.10144537

> <PUBCHEM_MOLECULAR_FORMULA>
C8H11N5

> <PUBCHEM_MOLECULAR_WEIGHT>
177.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(C)N1C=NC2=CN=CN=C21

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(C)N1C=NC2=CN=CN=C21

> <PUBCHEM_CACTVS_TPSA>
46.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
177.10144537

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2  10  8
2  7  8
3  10  8
3  8  8
4  13  8
4  7  8
5  12  8
5  13  8
7  8  8
8  12  8

$$$$