190
  -OEChem-05302104112D

 15 16  0     0  0  0  0  0  0999 V2000
    4.6783    0.1497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.4597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    0.7391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  2  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
190

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
127

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjgAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgB+AAAHAAQAAAACAgBFwQF8L7JkACgAQZhZACAgC2REKABUaAoVBCASABASEAUBAgIAAJAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7H-purin-6-amine

> <PUBCHEM_IUPAC_CAS_NAME>
7H-purin-6-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
7<I>H</I>-purin-6-amine

> <PUBCHEM_IUPAC_NAME>
7H-purin-6-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7H-purin-6-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7H-adenine

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

> <PUBCHEM_IUPAC_INCHIKEY>
GFFGJBXGBJISGV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-0.1

> <PUBCHEM_EXACT_MASS>
135.05449518

> <PUBCHEM_MOLECULAR_FORMULA>
C5H5N5

> <PUBCHEM_MOLECULAR_WEIGHT>
135.13

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=NC=NC(=C2N1)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=NC=NC(=C2N1)N

> <PUBCHEM_CACTVS_TPSA>
80.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
135.05449518

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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  6  8
1  9  8
2  7  8
2  9  8
3  10  8
3  7  8
4  10  8
4  8  8
6  7  8
6  8  8

$$$$
