Mrv0541 02231219392D          

 10 10  0  0  0  0            999 V2000
   21.7327  -15.9637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1615  -15.9637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7327  -18.4386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1615  -15.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4470  -16.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4470  -17.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7327  -17.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4470  -18.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1615  -17.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1615  -18.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08840

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)C1=CN=CC=C1

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

> <INCHI_KEY>
ZYVXHFWBYUDDBM-UHFFFAOYSA-N

> <FORMULA>
C7H8N2O

> <MOLECULAR_WEIGHT>
136.1512

> <EXACT_MASS>
136.063662888

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00041904222807062885

> <JCHEM_AVERAGE_POLARIZABILITY>
13.865233788543083

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-methylpyridine-3-carboxamide

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
-0.17011025099999968

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.749769804133647

> <JCHEM_PKA_STRONGEST_BASIC>
3.6226282895542377

> <JCHEM_POLAR_SURFACE_AREA>
41.99

> <JCHEM_REFRACTIVITY>
37.8762

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08840

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-methylnicotinamide

> <SYNONYMS>
3-(Methylcarbamoyl)pyridine; 3-(N-Methylcarbamoyl)pyridine; N-Methyl nicotineamide; N-Methyl-3-pyridinecarboxamide; N-methylpyridine-3-carboxamide; Nicotinic acid methylamide; Nicotinyl methylamide

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