Mrv1652305271900272D          

 25 25  0  0  0  0            999 V2000
10017.073510020.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.789810020.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10018.614610020.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10019.328810020.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10020.043010020.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10020.756810020.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10021.470710020.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.186510020.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10021.470710021.5325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10018.442810019.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10019.156810018.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10019.871810019.3790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10020.585710018.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10021.299510019.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.013210018.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.727010019.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10017.470210018.1891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10017.725610018.9752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  1  2  1  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
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 24 25  1  0  0  0  0
 22 19  2  0  0  0  0
 24 20  1  6  0  0  0
 25 10  1  1  0  0  0
 21  1  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB005447

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1

> <INCHI_KEY>
XEYBRNLFEZDVAW-ARSRFYASSA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.4651

> <EXACT_MASS>
352.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.99510239897604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.2252701369999994

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.678908140463108

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.303359525644919

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263175986188916

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
99.43509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dinoprostone

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB23855

> <GENERIC_NAME>
Protein tyrosine

$$$$