Mrv2104 02072310272D          

 11 11  0  0  0  0            999 V2000
   11.2449   -9.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5306  -10.6636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6740   -9.4262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6740  -11.9012    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3885  -12.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9595   -9.8386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2449  -11.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9595  -10.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6740  -11.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9595  -12.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2449  -11.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002557

> <DATABASE_NAME>
phytohub

> <SMILES>
CN1C=CC(=O)C(=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8N2O2/c1-9-3-2-6(10)5(4-9)7(8)11/h2-4H,1H3,(H2,8,11)

> <INCHI_KEY>
KTLRWTOPTKGYQY-UHFFFAOYSA-N

> <FORMULA>
C7H8N2O2

> <MOLECULAR_WEIGHT>
152.153

> <EXACT_MASS>
152.058577506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.033840723452095e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
14.701437263061488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-0.5628999373333334

> <ALOGPS_LOGS>
-0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.726987756581185

> <JCHEM_PKA_STRONGEST_BASIC>
-1.101877609805792

> <JCHEM_POLAR_SURFACE_AREA>
63.4

> <JCHEM_REFRACTIVITY>
40.807599999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-4-oxopyridine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$