7151
  -OEChem-10061700343D

 17 17  0     0  0  0  0  0  0999 V2000
    2.0390    0.7898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8865   -1.5070    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392    1.3843    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0886   -0.1713    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9777   -1.2404   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6154    1.1102    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3471   -0.3913    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3470   -0.9987   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7728    0.3199   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4681    0.7044   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232   -2.2675   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    2.0017    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -1.8163   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8304    0.5619   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8140    0.1877   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153    0.1880    0.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8700    1.7209   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13882

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YNBADRVTZLEFNH-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$