HXD
  Mrv0541 02241213442D          

 16 15  0  0  0  0            999 V2000
   -2.6479   -0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3624    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188   -0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5043    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2102   -0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6393   -0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -0.1109    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0683   -0.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7829    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973   -0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2119    0.3016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4973   -0.9360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5626   -0.4028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  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  1  6  0  0  0
 10 12  1  0  0  0  0
 10 16  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07930

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1

> <INCHI_KEY>
InChIKey=MUCMKTPAZLSKTL-LLVKDONJSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.590153161296456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
216.172544634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H24O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-hydroxydodecanoic acid

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.2474970506666665

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MASS>
216.3172

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.288498288670866

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.671850167040888

> <JCHEM_PKA_STRONGEST_BASIC>
-2.798587426318786

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
60.195100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-β-OH lauric aci

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07930

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R)-3-HYDROXYDODECANOIC ACID

$$$$