Mrv2104 02072310162D          

 10 10  0  0  0  0            999 V2000
    8.4285   -6.2811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7308   -5.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1563   -5.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1563   -5.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7307   -5.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4588   -4.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8741   -4.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8811   -3.8367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5850   -5.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2995   -4.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  2  2  0  0  0  0
  4  3  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002555

> <DATABASE_NAME>
phytohub

> <SMILES>
CNC(=O)C1=CC=CN=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>
136.154

> <EXACT_MASS>
136.063662886

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0004190416565811051

> <JCHEM_AVERAGE_POLARIZABILITY>
13.871444653571341

> <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>
37.876200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'methylnicotinamide

> <JCHEM_VEBER_RULE>
0

$$$$