Mrv1909 08182014502D          

 16 15  0  0  0  0            999 V2000
   -1.0731    1.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    0.8982    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0731    2.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595    0.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031    1.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    0.0790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    2.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3512    1.3121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5031    2.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    0.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532   -1.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782   -1.7287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031   -1.7287    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6782   -0.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6782   -2.5536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4407   -2.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7  9  1  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  2  0  0  0  0
 11 16  1  0  0  0  0
M  CHG  2   2   1  13  -1
M  END
> <DATABASE_ID>
DBSALT002986

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2O.CH4O4S/c1-9-5-3-2-4-7(9)6-8-10;1-5-6(2,3)4/h2-6H,1H3;1H3,(H,2,3,4)

> <INCHI_KEY>
OVPHBYQAKDEEBD-UHFFFAOYSA-N

> <FORMULA>
C8H12N2O5S

> <MOLECULAR_WEIGHT>
248.25

> <EXACT_MASS>
248.046692668

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8103121060025276

> <JCHEM_AVERAGE_POLARIZABILITY>
14.388883734600686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(E)-(hydroxyimino)methyl]-1-methylpyridin-1-ium methyl sulfate

> <ALOGPS_LOGP>
-2.59

> <JCHEM_LOGP>
-3.257118933138412

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.630612761228712

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1289705519918116

> <JCHEM_POLAR_SURFACE_AREA>
36.47

> <JCHEM_REFRACTIVITY>
40.326499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002986

> <NAME>
Pralidoxime methyl sulfate

> <DRUG_DRUGBANK_ID>
DB00733

> <DRUG_NAME>
Pralidoxime

> <CAS_NUMBER>
1200-55-1

> <UNII>
FQO9PAV523

$$$$