853
  Mrv1909 02252120142D          

 14 15  0  0  0  0            999 V2000
    3.0791    1.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2795   -1.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    0.2272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6378   -1.3911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -0.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741    0.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305   -1.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03267

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1N=NC2=C(N=CN2C1=O)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N6O2/c1-11-6(14)12-2-8-3(4(7)13)5(12)9-10-11/h2H,1H3,(H2,7,13)

> <INCHI_KEY>
BPEGJWRSRHCHSN-UHFFFAOYSA-N

> <FORMULA>
C6H6N6O2

> <MOLECULAR_WEIGHT>
194.1508

> <EXACT_MASS>
194.055223466

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00034645335173097387

> <JCHEM_AVERAGE_POLARIZABILITY>
16.875955761195197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-4-oxo-3H,4H-imidazo[4,3-d][1,2,3,5]tetrazine-8-carboxamide

> <JCHEM_LOGP>
-0.2825381519999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.460204717047635

> <JCHEM_PKA_STRONGEST_BASIC>
-3.61910195378457

> <JCHEM_POLAR_SURFACE_AREA>
105.94

> <JCHEM_REFRACTIVITY>
47.8609

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03267

> <NAME>
5-(3-methyltriazen-1-yl) imidazole-4-carboxamide (MTIC)

$$$$