Mrv1909 02192017302D          

 11 11  0  0  0  0            999 V2000
    0.7184    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7184    1.8530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -1.4440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    1.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -1.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  3  2  0  0  0  0
  7  6  1  0  0  0  0
  8  2  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03073

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO2/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10)

> <INCHI_KEY>
VKPLPDIMEREJJF-UHFFFAOYSA-N

> <FORMULA>
C8H9NO2

> <MOLECULAR_WEIGHT>
151.1626

> <EXACT_MASS>
151.063328537

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.666383135389614e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
15.333252096228025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methoxybenzamide

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
0.6662148446666669

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.15607022927732

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4795322484411454

> <JCHEM_POLAR_SURFACE_AREA>
52.32000000000001

> <JCHEM_REFRACTIVITY>
41.5996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nitrilotriacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03073

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00177

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Methoxybenzamide

> <SYNONYMS>
m-Anisamide; m-Methoxybenzamide

$$$$