Mrv1909 11111922212D          

 25 28  0  0  0  0            999 V2000
    3.9992    0.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    1.0270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993    1.4312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089    1.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7281    1.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5704    0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8512   -0.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223   -1.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8416   -1.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    0.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4223   -0.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127   -1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3747   -1.2561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592    0.0786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8518   -0.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768   -0.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9225   -1.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976   -1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809    0.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9058    0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3266   -0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1516   -0.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7281    0.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800   -0.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800   -1.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 24  1  1  0  0  0  0
 24  6  1  0  0  0  0
  1  4  1  0  0  0  0
  4  3  1  0  0  0  0
  3  2  1  0  0  0  0
  2  6  2  0  0  0  0
  4  5  2  0  0  0  0
  6  7  1  0  0  0  0
  9  7  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
 10 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 18 16  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11450

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C=C1)C1=NC2=CC(=CC=C2N1)C1=NNC(=O)CC1C

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N4O2/c1-11-9-17(24)22-23-18(11)13-5-8-15-16(10-13)21-19(20-15)12-3-6-14(25-2)7-4-12/h3-8,10-11H,9H2,1-2H3,(H,20,21)(H,22,24)

> <INCHI_KEY>
GLBJJMFZWDBELO-UHFFFAOYSA-N

> <FORMULA>
C19H18N4O2

> <MOLECULAR_WEIGHT>
334.379

> <EXACT_MASS>
334.142975836

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
37.26572684861085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[2-(4-methoxyphenyl)-1H-1,3-benzodiazol-5-yl]-5-methyl-2,3,4,5-tetrahydropyridazin-3-one

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
2.6986573856666665

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.905459309203653

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.166092219599665

> <JCHEM_PKA_STRONGEST_BASIC>
4.756513827651624

> <JCHEM_POLAR_SURFACE_AREA>
79.37

> <JCHEM_REFRACTIVITY>
104.68320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biib021

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11450

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Pimobendan

> <SYNONYMS>
dl-Pimobendan; Pimobendan; Pimobendane; Pimobendanum

> <PRODUCTS>
Pimobendan

> <INTERNATIONAL_BRANDS>
Acardi

$$$$