98487
  -OEChem-02192012303D

 20 20  0     0  0  0  0  0  0999 V2000
    2.4814   -1.1515   -0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5428   -1.6892    0.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3754    0.4475   -0.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9696    0.0634   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4188   -0.3011   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194   -0.8083   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7591    1.4423    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6292    1.0777    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403    1.9495    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244   -0.4651   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7822   -0.5652    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0252   -1.8860   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5553    2.1768    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108    1.5391    0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042    3.0233    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599    0.0165    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613    0.0205   -0.9077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5067   -1.3862   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2882    1.4553   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3308    0.1038    0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03073

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$