Mrv1909 02012116582D          

 21 22  0  0  0  0            999 V2000
    1.4262   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878    0.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4262   -0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048   -0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6878   -1.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8574   -0.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1575    1.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048   -0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645    0.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7216   -1.2399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813   -0.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -0.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478   -1.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4143    0.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8406   -0.7805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5743   -1.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8406    0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2813   -0.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5405    0.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2813    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
  6  9  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16527

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB16527

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ethyl piperidinoacetylaminobenzoate

> <SYNONYMS>
EPAB; Ethyl p-(piperidinoacetylamino)benzoate; Ethyl piperidinoacetylaminobenzoate; Sulcain; Sulcaine

$$$$