6OC
  Mrv0541 02241213162D          

 23 22  0  0  0  0            999 V2000
   -1.0981    3.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126    3.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126    2.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5271    2.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5271    1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415    0.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2415    0.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5271   -0.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5271   -1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8126   -1.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981   -1.1224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3836   -1.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308   -1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3308   -0.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453   -1.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7598   -1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742   -1.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1887   -1.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -1.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6177   -1.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9032   -2.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981   -0.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981   -1.7063    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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 11 22  1  1  0  0  0
M  END
> <DATABASE_ID>
DB07209

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](O)(CC(=O)CCCCC(O)=O)\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-12-16(19)15-17(20)13-10-11-14-18(21)22/h6-7,9,12,16,19H,2-5,8,10-11,13-15H2,1H3,(H,21,22)/b7-6-,12-9-/t16-/m0/s1

> <INCHI_KEY>
MLHUENSFQCPBQH-ZBKJIUGYSA-N

> <FORMULA>
C18H30O4

> <MOLECULAR_WEIGHT>
310.4284

> <EXACT_MASS>
310.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9975589784948337

> <JCHEM_AVERAGE_POLARIZABILITY>
35.76611935578717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
4.167755462000001

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.725519080648422

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.388636357654259

> <JCHEM_PKA_STRONGEST_BASIC>
-2.918856616119089

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
90.5217

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07209

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid

$$$$