Mrv0541 02241223342D          

 24 24  0  0  0  0            999 V2000
   -3.0219   -0.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2327   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2189    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0000    0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000    0.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6404    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3553    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8030   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6267   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3415   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0563   -0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7712   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410    1.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0881   -1.6514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850    1.6514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861   -0.4132    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
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  2  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 22  1  0  0  0  0
 12 23  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025347

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCC(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+

> <INCHI_KEY>
PRFXRIUZNKLRHM-BMZFSJBMSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.4498

> <EXACT_MASS>
334.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.65589302603

> <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-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>
98.60589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prostaglandin b2 (substance)

> <JCHEM_VEBER_RULE>
0

> <NAME>
Prostaglandin B-2

$$$$