Mrv1652302241718322D          

 10  9  0  0  0  0            999 V2000
   -0.7145   -1.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180    0.0000    0.0000 Cl  0  0  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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002262

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.NC(=O)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N2O.ClH/c7-6(9)5-2-1-3-8-4-5;/h1-4H,(H2,7,9);1H

> <INCHI_KEY>
OBLVPWTUALCMGD-UHFFFAOYSA-N

> <FORMULA>
C6H7ClN2O

> <MOLECULAR_WEIGHT>
158.59

> <EXACT_MASS>
158.0246906

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.71064604147649

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridine-3-carboxamide hydrochloride

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-0.3937863166666665

> <ALOGPS_LOGS>
-0.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.38576188771524

> <JCHEM_PKA_STRONGEST_BASIC>
3.634895404358332

> <JCHEM_POLAR_SURFACE_AREA>
55.980000000000004

> <JCHEM_REFRACTIVITY>
32.9795

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nicotinamide hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002262

> <NAME>
Nicotinamide hydrochloride

> <DRUG_DRUGBANK_ID>
DB02701

> <DRUG_NAME>
Nicotinamide

> <CAS_NUMBER>
25334-23-0

> <UNII>
4D16EOF1QW

$$$$