Mrv1652306291818152D          

 27 27  0  0  1  0            999 V2000
    8.7850   -8.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3002   -9.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7850  -10.1167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5693   -9.0371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5693   -9.8617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9936   -9.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2878  -10.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5290   -7.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5289  -10.9046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7111  -10.2757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4285   -9.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1458  -10.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2003   -9.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4826   -7.7993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4828   -8.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7655   -9.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0479   -8.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3305   -9.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7861   -8.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4984   -9.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0721   -9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5348   -8.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2437   -9.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8208   -9.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2836   -8.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9923   -9.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7113  -11.1041    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
  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 21 19  1  0  0  0  0
 20 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 17  1  0  0  0  0
 24 22  1  0  0  0  0
 23 22  1  0  0  0  0
 21 23  2  0  0  0  0
 26 25  1  0  0  0  0
 24 26  2  0  0  0  0
 10 27  1  6  0  0  0
  4 25  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM040983

> <DATABASE_NAME>
chemdb

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

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

> <INCHI_KEY>
BIHPRUQXOKWQGU-LRXWNGDYSA-N

> <FORMULA>
C22H32O5

> <MOLECULAR_WEIGHT>
376.493

> <EXACT_MASS>
376.22497413

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
41.558168995823884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z,7Z,10Z)-12-[(1S,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxypent-1-en-1-yl]-5-oxocyclopentyl]dodeca-4,7,10-trienoic acid

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.3905641536666664

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.678907494108302

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.885498516698011

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7418905257287811

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
110.8703

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,7Z,10Z)-12-[(1S,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxypent-1-en-1-yl]-5-oxocyclopentyl]dodeca-4,7,10-trienoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
20-Hydroxy-E4-neuroprostane

$$$$