4644
  -OEChem-05302104142D

 15 16  0     0  0  0  0  0  0999 V2000
    3.7320    1.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.1077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    1.0911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -1.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -0.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4644

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
304

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjsAAAAAAAAAAAAAAAAAAAAQAAAAAgAAAAAAAAAEAAAAAAHgAYAAAADADBgAQBAALiAACoAgN2dACAAAEAAAIQIIEgAFCAAAgAQAAEAAAABSIAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,2-dihydropyrazolo[3,4-d]pyrimidine-4,6-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1,2-dihydropyrazolo[3,4-d]pyrimidine-4,6-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,2-dihydropyrazolo[3,4-d]pyrimidine-4,6-dione

> <PUBCHEM_IUPAC_NAME>
1,2-dihydropyrazolo[3,4-d]pyrimidine-4,6-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2-dihydropyrazolo[3,4-d]pyrimidine-4,6-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,2-dihydropyrazolo[3,4-d]pyrimidine-4,6-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
HXNFUBHNUDHIGC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.9

> <PUBCHEM_EXACT_MASS>
152.03342538

> <PUBCHEM_MOLECULAR_FORMULA>
C5H4N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
152.11

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C2C(=NC(=O)NC2=O)NN1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C2C(=NC(=O)NC2=O)NN1

> <PUBCHEM_CACTVS_TPSA>
82.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.03342538

> <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>
3  4  8
3  8  8
4  9  8
5  10  8
5  11  8
6  11  8
6  8  8
7  10  8
7  9  8

$$$$
