E1P
  Mrv0541 02231216112D          

 13 13  0  0  0  0            999 V2000
   -0.6606   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751   -0.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0896    0.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751    0.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606    0.2552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538    0.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538    1.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7683    0.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7683   -0.5698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4828    0.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1973    0.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9117    0.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02419

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C(=O)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO3/c1-2-13-9(12)8(11)10-6-4-3-5-7-10/h2-7H2,1H3

> <INCHI_KEY>
ASBDXHCMVYVJQQ-UHFFFAOYSA-N

> <FORMULA>
C9H15NO3

> <MOLECULAR_WEIGHT>
185.2203

> <EXACT_MASS>
185.105193351

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.9215339412017655e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
19.669672848443106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-oxo-2-(piperidin-1-yl)acetate

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
0.9630594239999992

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.534235325680873

> <JCHEM_POLAR_SURFACE_AREA>
46.61

> <JCHEM_REFRACTIVITY>
47.71390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02419

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01313

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ethyl Oxo(Piperidin-1-Yl)Acetate

$$$$