10638
  -OEChem-05142420532D

 20 21  0     0  0  0  0  0  0999 V2000
    4.6660   -1.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.3246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.6754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176   -1.8592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.8300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.6575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -0.6346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.0083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3843   -2.1754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581   -2.1630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10638

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
254

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHgAYAAAADAiBmAAwwIBiAACIAiVSUACCAAAkAgIaqAEAZMgIIDqA1ZGAIYBgkAAIyccdiICOgAAAQAASAAAAAACAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-amino-2,3-dihydrophthalazine-1,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
5-amino-2,3-dihydrophthalazine-1,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-amino-2,3-dihydrophthalazine-1,4-dione

> <PUBCHEM_IUPAC_NAME>
5-amino-2,3-dihydrophthalazine-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-azanyl-2,3-dihydrophthalazine-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-amino-2,3-dihydrophthalazine-1,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H7N3O2/c9-5-3-1-2-4-6(5)8(13)11-10-7(4)12/h1-3H,9H2,(H,10,12)(H,11,13)

> <PUBCHEM_IUPAC_INCHIKEY>
HWYHZTIRURJOHG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
177.053826475

> <PUBCHEM_MOLECULAR_FORMULA>
C8H7N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
177.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C(=C1)N)C(=O)NNC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C(=C1)N)C(=O)NNC2=O

> <PUBCHEM_CACTVS_TPSA>
84.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
177.053826475

> <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>
11  13  8
12  13  8
3  4  8
3  9  8
4  10  8
6  7  8
6  8  8
6  9  8
7  10  8
7  11  8
8  12  8

$$$$