Mrv1572004261605252D          

 29 28  0  0  1  0            999 V2000
   -5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5691    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8546    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1401    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5756    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5756    2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0046    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0046    5.8559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7190    4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7177    3.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322    1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1467    3.3809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612    1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8612    2.9684    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
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  2  0  0  0  0
 19 22  1  1  0  0  0
 23 20  2  0  0  0  0
 24 20  1  0  0  0  0
 25  7  1  0  0  0  0
 26  8  1  0  0  0  0
 27 11  1  0  0  0  0
 28 15  1  0  0  0  0
 19 29  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM035484

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCC(=O)CCCCCCCC)=C(\[H])/C(/[H])=C(\[H])[C@@]([H])(O)CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h7-8,11,15,19,22H,2-6,9-10,12-14,16-17H2,1H3,(H,23,24)/b8-7+,15-11+/t19-/m1/s1

> <INCHI_KEY>
RRTYEHFGQWNQKK-OPGBUTANSA-N

> <FORMULA>
C20H34O4

> <MOLECULAR_WEIGHT>
338.488

> <EXACT_MASS>
338.245709575

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
41.97880373563291

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6E,8E)-5-hydroxy-12-oxoicosa-6,8-dienoic acid

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
4.900985331999999

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.865306559045596

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.584101629727716

> <JCHEM_PKA_STRONGEST_BASIC>
-1.545514605843827

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
99.87769999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6E,8E)-5-hydroxy-12-oxoicosa-6,8-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
12-Keto-tetrahydro-leukotriene B4

$$$$