Mrv1652307041822282D          

 27 27  0  0  1  0            999 V2000
    8.7827   -8.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2978   -9.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7827  -10.1159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5672   -9.0361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5672   -9.8609    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2858  -10.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2381   -9.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9576   -8.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9613   -7.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733   -9.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1523  -10.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4432   -9.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9810  -10.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0024   -9.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7212  -10.2697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7239  -11.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4046  -10.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6954   -9.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2332  -10.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9477   -9.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6622  -10.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9874   -9.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2816   -8.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8124   -9.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5237   -8.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5279  -10.9004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5279   -7.9965    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
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 13 11  2  0  0  0  0
 11 12  1  0  0  0  0
  6 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 12  1  0  0  0  0
 19 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 24 22  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
  4 23  1  1  0  0  0
 25  7  1  0  0  0  0
  1 27  2  0  0  0  0
  3 26  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM040957

> <DATABASE_NAME>
chemdb

> <SMILES>
CC\C=C/C\C=C/C[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@H]1C\C=C/CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O5/c1-2-3-4-5-6-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-7-10-13-22(26)27/h3-4,6-9,14-15,17-19,21,23,25H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-6-,9-7-,15-14+/t17-,18-,19+,21+/m0/s1

> <INCHI_KEY>
BCQOUZGZSCCQCM-HHBLIWCPSA-N

> <FORMULA>
C22H32O5

> <MOLECULAR_WEIGHT>
376.493

> <EXACT_MASS>
376.22497413

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
41.74961023186219

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z)-6-[(1S,2R,3R)-3-hydroxy-2-[(1E,3S,5Z,8Z)-3-hydroxyundeca-1,5,8-trien-1-yl]-5-oxocyclopentyl]hex-4-enoic acid

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.3905641536666664

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.678907913268588

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.344099851994317

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6652793957457126

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
110.8703

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-6-[(1S,2R,3R)-3-hydroxy-2-[(1E,3S,5Z,8Z)-3-hydroxyundeca-1,5,8-trien-1-yl]-5-oxocyclopentyl]hex-4-enoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
14-Hydroxy-E4-neuroprostane

$$$$