Mrv1652306231722402D          

 21 21  0  0  0  0            999 V2000
    0.0953    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097    0.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097   -1.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -1.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0953   -0.2750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6192    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0482    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3337    1.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6192    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2387   -1.5125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5958   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3103   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3103    0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3103    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1353    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853    0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  5 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  CHG  2   8   1  21  -1
M  END
> <DATABASE_ID>
DB13330

> <DATABASE_NAME>
drugbank

> <SMILES>
COS([O-])(=O)=O.COC1=CC(N)=CN=[N+]1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H11N3O.CH4O4S/c1-15-11-7-9(12)8-13-14(11)10-5-3-2-4-6-10;1-5-6(2,3)4/h2-8,12H,1H3;1H3,(H,2,3,4)

> <INCHI_KEY>
ZEASXVYVFFXULL-UHFFFAOYSA-N

> <FORMULA>
C12H15N3O5S

> <MOLECULAR_WEIGHT>
313.33

> <EXACT_MASS>
313.073241769

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
21.362381294234766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-6-methoxy-1-phenyl-1lambda5-pyridazin-1-ylium methyl sulfate

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
-1.8211027791384125

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-1.929577712082771

> <JCHEM_POLAR_SURFACE_AREA>
52.019999999999996

> <JCHEM_REFRACTIVITY>
59.179600000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-6-methoxy-1-phenyl-1lambda5-pyridazin-1-ylium methyl sulfate(1-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13330

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Amezinium metilsulfate

> <SYNONYMS>
Amezinium metilsulfate

$$$$