76900
  -OEChem-05302104192D

 16 17  0     0  0  0  0  0  0999 V2000
    2.0000   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.1497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.4597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    0.7391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76900

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
313

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjoAAAAAAAAAAAAAAAAAAAAQAAAAAgAAAAAAAAAEAAAAAAHgAQAAAACAgBAAQBAALAAACoAAZhdACAAAEAAAABAIAIABCAQAAACAAQAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-amino-1,7-dihydropurin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-amino-1,7-dihydropurin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-amino-1,7-dihydropurin-2-one

> <PUBCHEM_IUPAC_NAME>
6-amino-1,7-dihydropurin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-azanyl-1,7-dihydropurin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-amino-1,7-dihydropurin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H5N5O/c6-3-2-4(8-1-7-2)10-5(11)9-3/h1H,(H4,6,7,8,9,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
DRAVOWXCEBXPTN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.7

> <PUBCHEM_EXACT_MASS>
151.04940980

> <PUBCHEM_MOLECULAR_FORMULA>
C5H5N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
151.13

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

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

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
151.04940980

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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  11  8
3  8  8
4  10  8
4  9  8
5  11  8
5  9  8
7  8  8
7  9  8

$$$$
