BDE
  Mrv0541 02241213262D          

 21 22  0  0  0  0            999 V2000
    1.6143    0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287   -0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287   -1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143   -1.4814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   -1.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   -0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853    0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1853    0.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5291   -0.2439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2436    0.1686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581   -0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726    0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3870   -0.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1015    0.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8160   -0.2439    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.1015    0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8160    1.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3870    1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3870    2.2311    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6726    0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581    1.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07445

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=C(Br)C=C(\C=N\NC(=O)C2=CN=CC=C2)C(O)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C13H9Br2N3O3/c14-9-4-8(11(19)10(15)12(9)20)6-17-18-13(21)7-2-1-3-16-5-7/h1-6,19-20H,(H,18,21)/b17-6+

> <INCHI_KEY>
PYVJEAZDEZTGIS-UBKPWBPPSA-N

> <FORMULA>
C13H9Br2N3O3

> <MOLECULAR_WEIGHT>
415.037

> <EXACT_MASS>
412.901066463

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9237302940756913

> <JCHEM_AVERAGE_POLARIZABILITY>
32.607589308543574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]pyridine-3-carbohydrazide

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
2.6758369239999995

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.934697475371154

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.441801542451614

> <JCHEM_PKA_STRONGEST_BASIC>
3.51074639391877

> <JCHEM_POLAR_SURFACE_AREA>
94.81

> <JCHEM_REFRACTIVITY>
85.286

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07445

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NICOTINOHYDRAZIDE

$$$$