167015
  -OEChem-09261917463D

 21 22  0     0  0  0  0  0  0999 V2000
   -1.2121    2.7863    0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309    1.9763   -0.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292    0.9684   -0.0142 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3393   -1.2862   -0.0223 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467   -0.9014    0.0422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377   -0.6016   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9450    0.4557    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118   -0.2698   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167   -1.9165   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3231    0.2131    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4370    1.8346    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8924   -2.1604    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7939   -1.0984    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -2.7734   -0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0410    1.0286    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2602   -3.1827    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625   -1.2925    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3443    2.9034   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165   -2.2716    0.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103   -1.5628   -0.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639   -0.9757    1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02818

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GSXANHNUSCYGEW-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
NNC1=NNC(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N4O/c9-10-7-5-3-1-2-4-6(5)8(13)12-11-7/h1-4H,9H2,(H,10,11)(H,12,13)

> <INCHI_KEY>
GSXANHNUSCYGEW-UHFFFAOYSA-N

> <FORMULA>
C8H8N4O

> <MOLECULAR_WEIGHT>
176.179

> <EXACT_MASS>
176.069810894

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.012791493747137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydrazinyl-1,2-dihydrophthalazin-1-one

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-0.046448815666666726

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.81423542846549

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.821138423048078

> <JCHEM_PKA_STRONGEST_BASIC>
4.851026320113708

> <JCHEM_POLAR_SURFACE_AREA>
79.50999999999999

> <JCHEM_REFRACTIVITY>
59.77090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$