149284
  -OEChem-09261917493D

 26 27  0     0  0  0  0  0  0999 V2000
   -2.9487    2.3949    0.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148   -1.3911    0.6307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6019   -0.4755   -0.2879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6712    2.2384    0.0212 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736    1.5336   -0.1041 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7310    0.2685   -0.3702 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635   -0.5065   -0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    0.2430    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268    0.2290   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473   -1.9023   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2786   -0.3866    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9377    1.7082    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923   -2.5324   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555   -1.7768    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -0.2795    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0796    0.6350   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669   -2.5288   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1964    0.1862    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530   -3.6161   -0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6847   -1.4806   -0.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3211   -2.2707    0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399    3.2444    0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621    1.1711   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7785    1.6847    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8155    0.4394    0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    0.4472   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  2  0  0  0  0
  6 15  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02819

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$