Mrv1572004261605372D          

 33 32  0  0  1  0            999 V2000
   -6.6217    8.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9072    7.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    6.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    4.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    3.1895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3349    3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.9520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    6.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1927    4.4270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    0.7145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493    4.8395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    2.3645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4783    3.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7638    2.7770    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
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  2  0  0  0  0
 10  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 12  1  0  0  0  0
 16 13  2  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 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 19 24  1  1  0  0  0
 24 23  1  0  0  0  0
 25  6  1  0  0  0  0
 26  7  1  0  0  0  0
 27  9  1  0  0  0  0
 28 10  1  0  0  0  0
 29 11  1  0  0  0  0
 30 13  1  0  0  0  0
 31 14  1  0  0  0  0
 32 16  1  0  0  0  0
 19 33  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM035709

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O4/c1-2-3-4-5-7-10-13-16-19(24-23)17-14-11-8-6-9-12-15-18-20(21)22/h6-7,9-11,13-14,16,19,23H,2-5,8,12,15,17-18H2,1H3,(H,21,22)/b9-6+,10-7+,14-11+,16-13+/t19-/m0/s1

> <INCHI_KEY>
PCGWZQXAGFGRTQ-UEFJMJDMSA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.472

> <EXACT_MASS>
336.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.983474888701046

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5E,8E,11R,12E,14E)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
5.805695121333333

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.711074250611318

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.819771784794491

> <JCHEM_PKA_STRONGEST_BASIC>
-4.237376147180989

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
102.81969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E,8E,11R,12E,14E)-11-hydroperoxyicosa-5,8,12,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
11(R)-HPETE

$$$$