Mrv0541 02231219542D          

 24 24  0  0  1  0            999 V2000
   28.8687  -13.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9350  -13.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.4934  -14.9457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3209  -16.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.1543  -13.9279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.4397  -13.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4397  -12.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7253  -12.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0627  -15.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7253  -11.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8912  -14.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8474  -15.7106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4166  -16.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1543  -14.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0108  -11.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2013  -16.4754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.1066  -14.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0189  -16.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8036  -16.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8687  -15.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8687  -15.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5362  -16.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4562  -17.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2812  -17.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
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 12 18  1  0  0  0  0
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 14 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 23  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004238

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC[C@H](O)C\C=C1/[C@@H](C\C=C/CCCC(O)=O)C=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-2-3-6-10-17(21)13-14-18-16(12-15-19(18)22)9-7-4-5-8-11-20(23)24/h4,7,12,14-17,21H,2-3,5-6,8-11,13H2,1H3,(H,23,24)/b7-4-,18-14+/t16-,17-/m0/s1

> <INCHI_KEY>
TUXFWOHFPFBNEJ-GJGHEGAFSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.4498

> <EXACT_MASS>
334.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.04200679436184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1S,5E)-5-[(3S)-3-hydroxyoctylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
4.432352861

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.95605431061664

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.658500741621947

> <JCHEM_PKA_STRONGEST_BASIC>
-1.291073986752147

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
99.00319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
delta-12-prostaglandin J2

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004238

> <GENERIC_NAME>
Delta-12-Prostaglandin J2

> <SYNONYMS>
delta-12-PGJ2; delta-12-Prostaglandin J2; prostaglandin J2

$$$$