1275
  Mrv1909 09261921422D          

 21 22  0  0  0  0            999 V2000
    5.9739    1.4436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6884    0.2061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6884   -0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    1.8561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450    0.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    3.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450    3.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6884    2.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    3.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305    2.6811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160    3.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016    2.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1160    3.9186    0.0000 O   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  2  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
  4 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02817

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC\C(=N\NC1=NN=CC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N4O4/c18-11(19)6-5-10(13(20)21)15-17-12-9-4-2-1-3-8(9)7-14-16-12/h1-4,7H,5-6H2,(H,16,17)(H,18,19)(H,20,21)/b15-10-

> <INCHI_KEY>
RUUNMIPDMUUCPO-GDNBJRDFSA-N

> <FORMULA>
C13H12N4O4

> <MOLECULAR_WEIGHT>
288.263

> <EXACT_MASS>
288.085854882

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
27.693788700913792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-[2-(phthalazin-1-yl)hydrazin-1-ylidene]pentanedioic acid

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
1.1738917624458234

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9684614837721504

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2737081561373174

> <JCHEM_PKA_STRONGEST_BASIC>
1.715813424388617

> <JCHEM_POLAR_SURFACE_AREA>
124.77000000000001

> <JCHEM_REFRACTIVITY>
75.0908

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.61e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02817

> <NAME>
α-ketoglutarate hydrazone

$$$$