Mrv1652309061721352D          

 10 10  0  0  0  0            999 V2000
   -0.7088    0.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191    0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4312   -0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4278   -0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7125   -1.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7055    1.2417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    0.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4312   -0.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001015

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO2/c1-10-7(9)6-3-2-4-8-5-6/h2-5H,1H3

> <INCHI_KEY>
YNBADRVTZLEFNH-UHFFFAOYSA-N

> <FORMULA>
C7H7NO2

> <MOLECULAR_WEIGHT>
137.136

> <EXACT_MASS>
137.047678473

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.227195462506076

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl pyridine-3-carboxylate

> <ALOGPS_LOGP>
0.45

> <JCHEM_LOGP>
0.7590503530000002

> <ALOGPS_LOGS>
0.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.244933443082692

> <JCHEM_POLAR_SURFACE_AREA>
39.19

> <JCHEM_REFRACTIVITY>
35.9264

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heat spray

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB001015

> <GENERIC_NAME>
Methyl nicotinate

$$$$