OHM
  Mrv0541 02241214012D          

 22 22  0  0  0  0            999 V2000
   -4.1218    2.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073    2.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6928    2.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9784    2.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2639    2.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494    2.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1651    2.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8795    2.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5940    2.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085    2.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085    3.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0229    2.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374    2.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7374    3.8106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4519    2.5731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1664    2.9856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9200    2.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4721    3.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0596    3.9776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2526    3.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6395    4.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766    3.3036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08323

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CCNC1=O)NC(=O)CC(=O)CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C16H28N2O3/c1-2-3-4-5-6-7-8-9-13(19)12-15(20)18-14-10-11-17-16(14)21/h14H,2-12H2,1H3,(H,17,21)(H,18,20)/t14-/m0/s1

> <INCHI_KEY>
VEYZCVBECUYIJZ-AWEZNQCLSA-N

> <FORMULA>
C16H28N2O3

> <MOLECULAR_WEIGHT>
296.4051

> <EXACT_MASS>
296.209992772

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0004728691589163122

> <JCHEM_AVERAGE_POLARIZABILITY>
34.61078585865131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-oxo-N-[(3S)-2-oxopyrrolidin-3-yl]dodecanamide

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.222866052

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.976970925808905

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.325150463286214

> <JCHEM_PKA_STRONGEST_BASIC>
-3.732781647223342

> <JCHEM_POLAR_SURFACE_AREA>
75.27000000000001

> <JCHEM_REFRACTIVITY>
81.53689999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08323

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-OXO-N-[(3S)-2-OXOPYRROLIDIN-3-YL]DODECANAMIDE

$$$$