3300
  -OEChem-02012111583D

 43 44  0     0  0  0  0  0  0999 V2000
    1.9272    0.8981   -1.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4022   -0.2450    0.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9519    1.8802   -0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100   -0.2674   -0.3399 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889   -0.9960   -0.3066 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6266    0.6314    1.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7695   -0.1761   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026    1.3871    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5460   -1.0624   -0.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256    0.4516    0.9286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554   -1.1216   -0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9044   -0.2653   -0.7106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560   -0.5585   -0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634    0.7379   -0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359   -1.4363    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879    0.2970   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1890    1.1688   -0.5725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8614   -1.0057    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5701    0.7453   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7941    0.0752    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5443   -1.1381    0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6692   -0.0439    2.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4617    1.3336    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6716   -0.7963   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8992    0.5074   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3289    2.1818    0.4522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1652    1.8750    2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006   -1.8418    0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6737   -1.5674   -1.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0213   -0.2577    1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275    1.0766    0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0444   -1.8933    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697   -1.6217   -1.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9350   -1.9613   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1492    1.4707   -0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918   -2.4527    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232    2.1875   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6054   -1.7189    0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1728    0.3606   -0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9260    0.9112    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1622   -1.4460    1.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4050   -1.9875    0.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6138   -0.9281    1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16527

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)C1=CC=C(NC(=O)CN2CCCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H22N2O3/c1-2-21-16(20)13-6-8-14(9-7-13)17-15(19)12-18-10-4-3-5-11-18/h6-9H,2-5,10-12H2,1H3,(H,17,19)

> <INCHI_KEY>
QLGIFPJNYPWBMQ-UHFFFAOYSA-N

> <FORMULA>
C16H22N2O3

> <MOLECULAR_WEIGHT>
290.363

> <EXACT_MASS>
290.163042576

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5812598475641816

> <JCHEM_AVERAGE_POLARIZABILITY>
32.588539889955555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-[2-(piperidin-1-yl)acetamido]benzoate

> <JCHEM_LOGP>
2.3131057219999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.814791467528423

> <JCHEM_PKA_STRONGEST_BASIC>
7.142428450242218

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
83.26589999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

$$$$