1275
  Mrv1909 09261921492D          

 16 17  0  0  0  0            999 V2000
    4.0147    1.2968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7292    0.0596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7292   -0.7650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7292    1.7093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005    0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3005   -0.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147    0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632    0.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5632   -1.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157    0.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147   -1.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157   -0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147   -2.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7292    2.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    2.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4437    2.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
  4 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02819

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N4O2/c1-6(15)11-12-9-7-4-2-3-5-8(7)10(16)14-13-9/h2-5H,1H3,(H,11,15)(H,12,13)(H,14,16)

> <INCHI_KEY>
RIHRITBAKWRQDD-UHFFFAOYSA-N

> <FORMULA>
C10H10N4O2

> <MOLECULAR_WEIGHT>
218.216

> <EXACT_MASS>
218.080375578

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.3755977309956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-(4-oxo-3,4-dihydrophthalazin-1-yl)acetohydrazide

> <ALOGPS_LOGP>
0.42

> <JCHEM_LOGP>
-0.3394224913333335

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.25359715319551

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.815071312441377

> <JCHEM_PKA_STRONGEST_BASIC>
1.4810556355363558

> <JCHEM_POLAR_SURFACE_AREA>
82.59

> <JCHEM_REFRACTIVITY>
68.15270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02819

> <NAME>
Acetylhydrazinophthalazinone

> <UNII>
8FCK7Y7D7F

$$$$