Mrv0541 02241223392D          

 24 24  0  0  0  0            999 V2000
   -3.0095    0.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4942    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0095   -0.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2270    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5122    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7973    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0826    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3471    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0619    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5094   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6350   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3497   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7794   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2643    1.4559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7768    1.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799   -1.6515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942   -0.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 21  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025345

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCC(O)\C=C\C1C=CC(=O)C1C\C=C\CCCC(O)=O

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

> <INCHI_KEY>
MYHXHCUNDDAEOZ-BMZFSJBMSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.4498

> <EXACT_MASS>
334.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.38172167071295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E)-7-{2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopent-3-en-1-yl}hept-5-enoic acid

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
4.375950963666667

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.746753582730975

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.4020347457496705

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5972353190575

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
99.08989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E)-7-{2-[(1E)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopent-3-en-1-yl}hept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Prostaglandin A-2

$$$$