Mrv1572004261616492D          

 32 31  0  0  0  0            999 V2000
  -16.7940    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0796    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3651    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9349    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2204    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9349    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5059    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6493    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7914    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3638    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0770    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6506    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0783    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9362    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7927    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480    5.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2217    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5072    6.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2217    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5072    7.4763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2191    5.4138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336    4.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3651    7.4763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6493    5.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2204    6.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5059    6.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7914    4.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3638    5.4138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6506    5.4138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0783    7.4763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  3  2  0  0  0  0
 13 10  2  0  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  2  0  0  0  0
 24 20  1  0  0  0  0
 25  3  1  0  0  0  0
 26  4  1  0  0  0  0
 27  6  1  0  0  0  0
 28  7  1  0  0  0  0
 29  9  1  0  0  0  0
 30 10  1  0  0  0  0
 31 12  1  0  0  0  0
 32 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM039487

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-2-3-12-15-18(21)19(22)16-13-10-8-6-4-5-7-9-11-14-17-20(23)24/h3-4,6-7,9-10,12-13,18-19,21-22H,2,5,8,11,14-17H2,1H3,(H,23,24)/b6-4+,9-7+,12-3+,13-10+

> <INCHI_KEY>
BLWCDFIELVFRJY-KTAZGHBQSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.472

> <EXACT_MASS>
336.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.58057575332923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E,8E,11E,17E)-14,15-dihydroxyicosa-5,8,11,17-tetraenoic acid

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
4.125548676999999

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.840475008725377

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8197718401081815

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1743023531818064

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
102.98499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E,8E,11E,17E)-14,15-dihydroxyicosa-5,8,11,17-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
14,15-DiHETE

$$$$