Mrv1652306291818262D          

 27 27  0  0  1  0            999 V2000
    8.7272   -8.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2423   -9.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7272  -10.0776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5117   -8.9979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5117   -9.8226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9362   -9.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2303  -10.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4712   -7.9548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4711  -10.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6538  -10.2366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8821   -9.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1643   -7.7587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1645   -8.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4470   -9.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7293   -8.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0151   -9.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4776   -8.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1867   -9.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7635   -8.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2261   -8.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9349   -9.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6540  -11.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6277   -9.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9133  -10.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3754   -9.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0847  -10.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3422  -10.2354    0.0000 C   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
  6  7  2  0  0  0  0
  5  7  1  1  0  0  0
  1  8  2  0  0  0  0
  3  9  1  6  0  0  0
  6 10  1  0  0  0  0
 13 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 19 17  1  0  0  0  0
 18 17  1  0  0  0  0
 16 18  2  0  0  0  0
 21 20  1  0  0  0  0
 19 21  2  0  0  0  0
 10 22  1  6  0  0  0
  4 20  1  1  0  0  0
 24 23  1  0  0  0  0
 26 25  1  0  0  0  0
 24 26  2  0  0  0  0
 10 25  1  0  0  0  0
 23 27  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM040965

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-19,21,23,25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+/t17-,18-,19+,21+/m0/s1

> <INCHI_KEY>
ULILMUUUHYDFOW-MLHKLRQESA-N

> <FORMULA>
C22H32O5

> <MOLECULAR_WEIGHT>
376.493

> <EXACT_MASS>
376.22497413

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
41.48384561800778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z,7Z)-9-[(1S,2R,3R)-3-hydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dien-1-yl]-5-oxocyclopentyl]nona-4,7-dienoic acid

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.3905641536666664

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.67890712456429

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.815639891124656

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6652762657901259

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
110.8703

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,7Z)-9-[(1S,2R,3R)-3-hydroxy-2-[(1E,3S,5Z)-3-hydroxyocta-1,5-dien-1-yl]-5-oxocyclopentyl]nona-4,7-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
17-Hydroxy-E4-neuroprostane

$$$$