BDI
  Mrv0541 02231216122D          

 15 16  0  0  0  0            999 V2000
    0.4413   -0.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0436    0.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686    0.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811   -0.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061   -0.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5186   -1.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413    0.9432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    0.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404    1.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549    0.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6549   -0.1368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404   -0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404   -1.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259   -0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404    1.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02441

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC1=NC2=C(N1)C(=O)NNC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H12N4O2/c1-2-3-4-5-10-6-7(11-5)9(15)13-12-8(6)14/h2-4H2,1H3,(H,10,11)(H,12,14)(H,13,15)

> <INCHI_KEY>
DQHJYYALMHIEAH-UHFFFAOYSA-N

> <FORMULA>
C9H12N4O2

> <MOLECULAR_WEIGHT>
208.2172

> <EXACT_MASS>
208.096025648

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.966738914563303

> <JCHEM_AVERAGE_POLARIZABILITY>
21.300134332565733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-butyl-1H,4H,5H,6H,7H-imidazo[4,5-d]pyridazine-4,7-dione

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.015484698000000213

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.586595631183052

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.540204103382137

> <JCHEM_PKA_STRONGEST_BASIC>
0.04567988565147878

> <JCHEM_POLAR_SURFACE_AREA>
86.88

> <JCHEM_REFRACTIVITY>
53.3447

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02441

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00650

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Butyl-5,6-Dihydro-1h-Imidazo[4,5-D]Pyridazine-4,7-Dione

$$$$