12H
  Mrv0541 02231217072D          

 15 14  0  0  0  0            999 V2000
   -3.7259    0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113   -0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823   -0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678    0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1533   -0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612    0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2758   -0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9903    0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048   -0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4194    0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1339   -0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4404   -0.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    0.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1339   -1.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03704

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)

> <INCHI_KEY>
ZDHCZVWCTKTBRY-UHFFFAOYSA-N

> <FORMULA>
C12H24O3

> <MOLECULAR_WEIGHT>
216.3172

> <EXACT_MASS>
216.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9911254097802182

> <JCHEM_AVERAGE_POLARIZABILITY>
26.84877088275522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-hydroxydodecanoic acid

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.041629501

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.84394282199214

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019704603348

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594590354228

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
60.6083

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03704

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00021

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
12-Hydroxydodecanoic Acid

$$$$