Mrv1652301121721412D          

 11 10  0  0  0  0            999 V2000
    0.5001    1.7738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001    0.9488    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2146    0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2143    0.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -1.5262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433   -0.2887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  CHG  2   2   1  11  -1
M  END
> <DATABASE_ID>
DBSALT002055

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
BWVDQVQUNNBTLK-UHFFFAOYSA-N

> <FORMULA>
C7H9ClN2O

> <MOLECULAR_WEIGHT>
172.61

> <EXACT_MASS>
172.0403406

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.25118445179212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-carbamoyl-1-methylpyridin-1-ium chloride

> <ALOGPS_LOGP>
-3.58

> <JCHEM_LOGP>
-4.337154676471745

> <ALOGPS_LOGS>
-2.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.235695057499976

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5296412362667113

> <JCHEM_POLAR_SURFACE_AREA>
46.97

> <JCHEM_REFRACTIVITY>
39.1349

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methylnicotinamide chloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002055

> <NAME>
Trigonellamide Chloride

> <DRUG_DRUGBANK_ID>
DB11710

> <DRUG_NAME>
Trigonellamide

> <CAS_NUMBER>
1005-24-9

> <UNII>
L54XNJ1D5G

$$$$