Mrv0541 02231219352D          

 25 25  0  0  1  0            999 V2000
   21.1818  -14.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6503   -7.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0793   -7.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0579  -12.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5314  -12.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2186  -13.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8317  -13.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0793   -9.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4339  -13.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6271  -12.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3648   -8.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6163  -13.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0141  -13.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0793   -9.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0793  -11.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8208  -13.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6667  -13.5807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4118  -12.7961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0793  -12.3112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.4918  -13.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3648   -7.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2294  -12.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7937  -10.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7937  -11.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7467  -12.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 17  1  1  1  0  0  0
  2 21  1  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 18 10  1  6  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 19 15  1  1  0  0  0
 15 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 25  1  0  0  0  0
 20 25  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002776

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCCC(=O)CC[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/h4,7,16-17,19,23H,2-3,5-6,8-14H2,1H3,(H,24,25)/b7-4-/t16-,17-,19-/m1/s1

> <INCHI_KEY>
CUJMXIQZWPZMNQ-XYYGWQPLSA-N

> <FORMULA>
C20H32O5

> <MOLECULAR_WEIGHT>
352.4651

> <EXACT_MASS>
352.224974134

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.329302085452646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-(3-oxooctyl)cyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.6387851353333343

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.737781846335068

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2544321735983655

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9110631066810013

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
97.44439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
PGEM

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002776

> <GENERIC_NAME>
13,14-Dihydro-15-keto-PGE2

> <SYNONYMS>
11-alpha-hydroxy-9,15-dioxoprost-5-enoate; 11-alpha-hydroxy-9,15-dioxoprost-5-enoic acid; 13,14-Dihydro-15-ketoprostaglandin E2; 15-Keto-13,14-dihydro-PGE2; 15-keto-13,14-dihydroprostaglandin E2

$$$$