31507
  -OEChem-09261917573D

 25 26  0     0  0  0  0  0  0999 V2000
    3.0160    1.3316   -1.1372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241    0.4930    0.8555 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386   -1.6553    0.2800 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    0.0374    0.7476 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4479   -2.5014   -0.1177 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    0.2028    0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0165   -0.6704   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2605   -0.3432    0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2806    1.5689    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3069   -0.1693   -0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5654    2.0567    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859   -2.0126   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5765    1.1893   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3724    0.5176   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7685   -0.0450   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212    2.2814    0.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1077   -0.8322   -0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517    1.2159    1.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4159   -2.7515   -0.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7775    3.1141    0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5760    1.5710   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9093   -0.6164    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7870   -1.0458    0.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4152    0.6170    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1436   -0.1128   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4 14  1  0  0  0  0
  4 22  1  0  0  0  0
  5 12  2  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 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 19  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02820

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)NNC1=NN=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N4O/c1-7(15)12-14-10-9-5-3-2-4-8(9)6-11-13-10/h2-6H,1H3,(H,12,15)(H,13,14)

> <INCHI_KEY>
YQUVBMKWVZWZED-UHFFFAOYSA-N

> <FORMULA>
C10H10N4O

> <MOLECULAR_WEIGHT>
202.217

> <EXACT_MASS>
202.085460958

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
20.427906031672045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-(phthalazin-1-yl)acetohydrazide

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
0.4584066579999997

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.789473148260218

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.55363396500215

> <JCHEM_PKA_STRONGEST_BASIC>
3.6134093311798443

> <JCHEM_POLAR_SURFACE_AREA>
66.91

> <JCHEM_REFRACTIVITY>
58.6166

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.26e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$