Mrv1652304272222532D          

 23 22  0  0  1  0            999 V2000
    5.6645   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066   -0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -0.5743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6632   -0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   -0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0513   -1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658   -1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4802   -3.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -5.1118    0.0000 O   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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  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  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
 12 20  1  6  0  0  0
  1 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050333

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O3/c1-2-3-4-10-13-16-19(21)17-14-11-8-6-5-7-9-12-15-18-20(22)23/h6-9,13-14,16-17,19,21H,2-5,10-12,15,18H2,1H3,(H,22,23)/b8-6-,9-7-,16-13-,17-14-/t19-/m1/s1

> <INCHI_KEY>
SAKQICHVWOJSNI-PRVIWIHFSA-N

> <FORMULA>
C20H32O3

> <MOLECULAR_WEIGHT>
320.473

> <EXACT_MASS>
320.23514489

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.09968086142246

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z,8Z,11Z,13R,14Z)-13-hydroxyicosa-5,8,11,14-tetraenoic acid

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
5.512267204

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.98210110956119

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8197719174678

> <JCHEM_PKA_STRONGEST_BASIC>
-1.931829051623477

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
101.31549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z,8Z,11Z,13R,14Z)-13-hydroxyicosa-5,8,11,14-tetraenoic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0050333

> <GENERIC_NAME>
13-Hydroxyarachidonic acid

$$$$