
  Mrv0541 02251208092D          

 25 24  0  0  1  0            999 V2000
    9.1385  -19.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8530  -19.4965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5675  -19.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2819  -19.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9964  -19.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7109  -19.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7109  -20.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4254  -19.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8530  -20.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1385  -20.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4241  -20.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7096  -20.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951  -20.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2806  -20.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5661  -20.3215    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8517  -20.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5661  -19.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517  -19.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517  -18.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5661  -17.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5661  -17.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2806  -16.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2806  -15.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951  -15.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951  -14.5464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  9  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
  6  8  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB002040

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O5/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,17-19,22-23H,1-2,6,10-12,15-16H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1

> <INCHI_KEY>
LVLQYGYNBVIONY-PSPARDEHSA-N

> <FORMULA>
C20H30O5

> <MOLECULAR_WEIGHT>
350.4492

> <EXACT_MASS>
350.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.599232303081564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxy-20-oxoicosa-6,8,10,14-tetraenoic acid

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
2.6466906596666666

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.509166952408247

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.646344972587978

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2749364051123648

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
103.725

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
20-aldehyde leukotriene B4

> <JCHEM_VEBER_RULE>
0

$$$$
