Mrv0541 02231219542D          

 24 24  0  0  1  0            999 V2000
   23.9093  -11.5651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0119  -15.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9757  -11.6364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5341  -12.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5767  -14.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9093  -14.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2419  -14.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3218  -15.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3382  -11.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3382  -10.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4968  -15.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6238  -11.9776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.4572  -14.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0528  -10.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9093  -13.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6238  -12.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0528   -9.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8442  -14.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0595  -14.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7672   -9.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8880  -13.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1033  -13.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9318  -12.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1472  -12.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
  2 11  2  0  0  0  0
  3 24  1  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004236

> <DATABASE_NAME>
bmdb

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

> <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/h4,7,12,14,17,21H,2-3,5-6,8-11,13,15H2,1H3,(H,23,24)/b7-4-,14-12+/t17-/m1/s1

> <INCHI_KEY>
PRFXRIUZNKLRHM-RYPCXPIFSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.4498

> <EXACT_MASS>
334.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.63533661958893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.18485735

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.769121310332174

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.25375476006069

> <JCHEM_PKA_STRONGEST_BASIC>
-1.587391578492345

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
98.6059

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004236

> <GENERIC_NAME>
Prostaglandin B2

> <SYNONYMS>
PGB2

$$$$