Mrv1652306291817362D          

 27 27  0  0  1  0            999 V2000
   10.4845  -11.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8171  -12.3277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0719  -13.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970  -13.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5747  -12.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8687  -11.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3997  -12.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8169  -12.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1109  -11.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6419  -12.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0592  -12.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3531  -11.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8842  -12.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5954  -11.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3099  -12.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1519  -12.3277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4845  -11.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3820  -13.7798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0325  -12.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7700  -10.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7700   -9.7800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0556   -9.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4845   -9.3676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3411   -9.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6266   -9.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122   -9.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6266   -8.5427    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
  7  5  2  0  0  0  0
  5  6  1  0  0  0  0
 10  8  2  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
 13 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 10 12  1  0  0  0  0
 14 15  1  0  0  0  0
  1 16  1  0  0  0  0
  4 16  1  0  0  0  0
  1 17  1  1  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 25 26  1  0  0  0  0
 21 23  1  6  0  0  0
  2 19  1  6  0  0  0
  4 18  2  0  0  0  0
 16  6  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM040991

> <DATABASE_NAME>
chemdb

> <SMILES>
CC\C=C/C\C=C/C\C=C/C[C@@H]1[C@H](\C=C\[C@@H](O)CCC(O)=O)[C@@H](O)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H32O5/c1-2-3-4-5-6-7-8-9-10-11-18-19(21(25)16-20(18)24)14-12-17(23)13-15-22(26)27/h3-4,6-7,9-10,12,14,17-19,21,23,25H,2,5,8,11,13,15-16H2,1H3,(H,26,27)/b4-3-,7-6-,10-9-,14-12+/t17-,18-,19+,21+/m1/s1

> <INCHI_KEY>
IDXBOXWUWDDSSX-JNQRMAMISA-N

> <FORMULA>
C22H32O5

> <MOLECULAR_WEIGHT>
376.493

> <EXACT_MASS>
376.22497413

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.01032075823642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
3.3905641536666664

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.477847543202394

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3019004202438085

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8512602191502445

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
110.8703

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-hydroxy-D4-neuroprostane

$$$$