Mrv0541 02231219342D          

 25 25  0  0  1  0            999 V2000
   23.4004  -13.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0508  -15.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9483  -11.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6898  -15.3399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1314  -13.9808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9483  -13.6666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.2808  -14.1515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6157  -14.1515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.9483  -12.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3608  -14.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4962  -13.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5358  -14.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6627  -12.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8831  -14.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6627  -11.6040    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0984  -14.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3772  -11.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4853  -14.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3772  -10.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7007  -14.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0918   -9.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0918   -9.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0876  -15.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8062   -8.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3029  -14.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  2 12  2  0  0  0  0
 15  3  1  1  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  1  0  0  0
  7 11  1  6  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0002689

> <DATABASE_NAME>
bmdb

> <SMILES>
CCCCC[C@H](O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H36O5/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/h15-17,19,21,23H,2-14H2,1H3,(H,24,25)/t15-,16+,17+,19+/m0/s1

> <INCHI_KEY>
DPOINJQWXDTOSF-DODZYUBVSA-N

> <FORMULA>
C20H36O5

> <MOLECULAR_WEIGHT>
356.4968

> <EXACT_MASS>
356.256274262

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.63693590574394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoic acid

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
3.793205990333333

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.739537460807526

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3044813908247

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2798515750505652

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
97.3559

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydro-pge1

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002689

> <GENERIC_NAME>
13,14-Dihydro PGE1

> <SYNONYMS>
(15S)-Dihydroprostaglandin E1; 11,15-Dihydroxy-9-ketoprostanoate; 11,15-Dihydroxy-9-ketoprostanoic acid; 11a,15-Dihydroxy-9-oxoprostanoate; 11a,15-Dihydroxy-9-oxoprostanoic acid; 13,14-Dihydro-PGE1; 13,14-Dihydroprostaglandin E1; 3-hydroxy-2-(3-hydroxyoctyl)-5-oxo-Cyclopentaneheptanoate; 3-hydroxy-2-(3-hydroxyoctyl)-5-oxo-Cyclopentaneheptanoic acid; Dihydro-PGE1; Dihydroprostaglandin E1; PGE0; prostaglandin E0

$$$$