HTF
  Mrv0541 02241213442D          

 17 17  0  0  0  0            999 V2000
   -3.2556    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411   -0.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8266    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121   -0.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168   -0.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7457   -0.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7457   -0.9829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    0.2546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1747   -0.1579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9284    0.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    0.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4804   -0.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679   -1.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2609   -0.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    0.4252    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  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07928

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H21NO3/c1-2-3-4-5-6-7-11(14)13-10-8-9-16-12(10)15/h10H,2-9H2,1H3,(H,13,14)/t10-/m0/s1

> <INCHI_KEY>
JKEJEOJPJVRHMQ-JTQLQIEISA-N

> <FORMULA>
C12H21NO3

> <MOLECULAR_WEIGHT>
227.3

> <EXACT_MASS>
227.152143543

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.961117990077143e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
25.9245395051678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.841035357333333

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.706474324810552

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3357020592829731

> <JCHEM_POLAR_SURFACE_AREA>
55.400000000000006

> <JCHEM_REFRACTIVITY>
60.48990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07928

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2-OXOTETRAHYDROFURAN-3-YL)OCTANAMIDE

$$$$