Mrv1718009301815092D          

 19 20  0  0  0  0            999 V2000
    0.3573    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.6501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    2.0627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5009    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2154    2.0627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    0.4124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
  1  7  1  0  0  0  0
 12 13  2  0  0  0  0
  4 14  1  0  0  0  0
  6 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02918

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC=C1OC(F)F)C1=NNC(=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10F2N2O3/c1-18-10-6-7(2-4-9(10)19-12(13)14)8-3-5-11(17)16-15-8/h2-6,12H,1H3,(H,16,17)

> <INCHI_KEY>
HJMQDJPMQIHLPB-UHFFFAOYSA-N

> <FORMULA>
C12H10F2N2O3

> <MOLECULAR_WEIGHT>
268.2162

> <EXACT_MASS>
268.065948606

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
23.915735953391426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[4-(difluoromethoxy)-3-methoxyphenyl]-2,3-dihydropyridazin-3-one

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
1.9712982889999995

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.344960176642862

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6806297616155765

> <JCHEM_POLAR_SURFACE_AREA>
59.92

> <JCHEM_REFRACTIVITY>
63.6387

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zardaverine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02918

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03284

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Zardaverine

> <SYNONYMS>
6-(4-(Difluoromethoxy)-3-methoxyphenyl)-3(2H)-pyridazinone; zardaverina; Zardaverine

$$$$