23846
  -OEChem-03072112493D

 28 27  0     0  0  0  0  0  0999 V2000
   -2.3672   -0.8993   -1.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0537   -1.3858    0.8259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033   -0.1518    0.6934 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171    0.5744    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816    0.4684   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278   -0.2765   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697    1.3937    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802   -0.1149    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045    1.3394   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3627   -0.9230   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710   -0.0247   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785    0.2756    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390    1.6234    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420   -0.5727   -0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    0.7328   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.3318   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333   -0.0028   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215    1.1158    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018    2.4266    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702    0.9421    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008   -0.4381    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658    1.6134   -1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859    2.0858   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4880   -0.5968   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162   -1.9896   -0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3208   -0.7967    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853    0.4971    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9032   -1.1790    0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2 28  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16634

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RGUVUPQQFXCJFC-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CCCCCCCC(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C8H17NO2/c1-2-3-4-5-6-7-8(10)9-11/h11H,2-7H2,1H3,(H,9,10)

> <INCHI_KEY>
RGUVUPQQFXCJFC-UHFFFAOYSA-N

> <FORMULA>
C8H17NO2

> <MOLECULAR_WEIGHT>
159.229

> <EXACT_MASS>
159.125928791

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.012221413434498415

> <JCHEM_AVERAGE_POLARIZABILITY>
18.700283086972423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-hydroxyoctanamide

> <JCHEM_LOGP>
1.8899091166666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.287179433139475

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.907538173029856

> <JCHEM_PKA_STRONGEST_BASIC>
-5.4628171718597525

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
43.8624

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

$$$$