OHN
  Mrv0541 02241214012D          

 22 22  0  0  0  0            999 V2000
   -6.5581   -2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8437   -3.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1292   -2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4147   -3.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7002   -2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9858   -3.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713   -2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5568   -3.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424   -2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279   -3.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1279   -3.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5866   -2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011   -3.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011   -3.8255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0155   -2.5880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7300   -3.0005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4837   -2.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0357   -3.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8162   -3.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2031   -4.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6232   -3.9925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7606   -2.4173    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 11  2  0  0  0  0
 10 12  1  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  1  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  6  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08324

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CCOC1=O)NC(=O)CC(=O)CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C16H27NO4/c1-2-3-4-5-6-7-8-9-13(18)12-15(19)17-14-10-11-21-16(14)20/h14H,2-12H2,1H3,(H,17,19)/t14-/m0/s1

> <INCHI_KEY>
PHSRRHGYXQCRPU-AWEZNQCLSA-N

> <FORMULA>
C16H27NO4

> <MOLECULAR_WEIGHT>
297.3899

> <EXACT_MASS>
297.194008357

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0004394673002115322

> <JCHEM_AVERAGE_POLARIZABILITY>
34.110030766528105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.952026656

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.299492059520002

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.356882526978874

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9103330544130386

> <JCHEM_POLAR_SURFACE_AREA>
72.47

> <JCHEM_REFRACTIVITY>
79.58709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08324

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-3-OXO-DODECANOYL-L-HOMOSERINE LACTONE

$$$$