23527007
  -OEChem-09261917423D

 33 34  0     0  0  0  0  0  0999 V2000
   -6.1377   -0.9202   -1.5919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094    2.4286    1.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1093   -0.7365    0.6714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6613    2.2866   -0.8705 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2872    0.1619    0.2140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006   -0.4126    0.4724 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196   -1.9449    0.3303 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216   -2.7393    0.2873 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3838   -0.0112    0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839    0.0063   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8214   -0.8134   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0824   -0.2790   -0.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4578   -0.6121    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384    0.3612    0.5059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8202    1.3937   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845   -0.2382   -0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0792    1.9552   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325   -2.1794    0.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2091    1.1408   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5314   -0.6612   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6628    1.8137    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4107   -0.9062    1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8826    0.7937    1.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5765   -1.0955   -1.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0462    0.6162   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    2.0758   -0.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768   -0.8590   -0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063    1.0138   -0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1794    3.0287   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4607   -2.8805    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    1.5800   -0.6583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0791   -1.1697   -1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    3.3816    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 32  1  0  0  0  0
  2 21  1  0  0  0  0
  2 33  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 18  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 12 20  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 21  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02817

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$