14393052
  Mrv1652304062013002D          

 21 21  0  0  0  0            999 V2000
    3.0790    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6934    0.3423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0357    0.3423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -0.0191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -0.7178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.2063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2 11  2  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096090

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]N([H])C(=O)C1=C(N=C([H])C([H])=C1[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2O/c1-2-7-6(8(9)11)4-3-5-10-7/h3-5H,2H2,1H3,(H2,9,11)

> <INCHI_KEY>
GOIWNSRZUNIIRY-UHFFFAOYSA-N

> <FORMULA>
C8H10N2O

> <MOLECULAR_WEIGHT>
150.1778

> <EXACT_MASS>
150.079312952

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
15.67045743820218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylpyridine-3-carboxamide

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
0.4381196993333334

> <ALOGPS_LOGS>
-0.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.750026909518901

> <JCHEM_PKA_STRONGEST_BASIC>
4.401992778185274

> <JCHEM_POLAR_SURFACE_AREA>
55.980000000000004

> <JCHEM_REFRACTIVITY>
42.197900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethylpyridine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096090

> <GENERIC_NAME>
6-Methylnicotinamide

$$$$