3282
  -OEChem-11281910283D

 23 23  0     0  0  0  0  0  0999 V2000
   -1.4292    0.5540   -0.5341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1668   -1.9738   -0.3009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584   -2.9302    0.1916 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0938    0.6360   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6609   -0.5125   -0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176    1.8896   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0268   -0.4071    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3063    1.2319    0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8834    1.9949    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379    0.8466    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428   -1.8309   -0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6317    0.5015    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0548    2.7928   -0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787   -1.2496    0.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841    1.2682    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4575    2.2564    0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3598    2.9708    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7016    0.9299    0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3379    1.0095    1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0688    0.4396   -0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4958   -0.5263    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8488   -2.9091    0.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515   -3.8603    0.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  2  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13544

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=C(C=CC=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H2,10,11)

> <INCHI_KEY>
SBNKFTQSBPKMBZ-UHFFFAOYSA-N

> <FORMULA>
C9H11NO2

> <MOLECULAR_WEIGHT>
165.192

> <EXACT_MASS>
165.078978598

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.289829220536888

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-ethoxybenzamide

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.0230227993333332

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.684025964947653

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9298191078608672

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
46.348200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iodoxamate meglumine

> <JCHEM_VEBER_RULE>
0

$$$$