Mrv1909 02042018452D          

 11 10  0  0  0  0            999 V2000
   -1.1903   -0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041   -0.4190    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.6170   -0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6170    0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041    1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903    0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041   -1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767   -0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290   -0.0053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498   -0.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170    0.5906    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
M  CHG  2   2   1  11  -1
M  END
> <DATABASE_ID>
DBSALT000242

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
HIGSLXSBYYMVKI-UHFFFAOYSA-N

> <FORMULA>
C7H9ClN2O

> <MOLECULAR_WEIGHT>
172.612

> <EXACT_MASS>
172.040340627

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8103121060025276

> <JCHEM_AVERAGE_POLARIZABILITY>
14.388883736604031

> <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 chloride

> <ALOGPS_LOGP>
-2.72

> <JCHEM_LOGP>
-3.257118933138412

> <ALOGPS_LOGS>
-2.96

> <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>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(piperazin-1-yl)-1,2-benzothiazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000242

> <NAME>
Pralidoxime chloride

> <DRUG_DRUGBANK_ID>
DB00733

> <DRUG_NAME>
Pralidoxime

> <CAS_NUMBER>
51-15-0

> <UNII>
38X7XS076H

$$$$