Mrv0541 02241223322D          

 25 25  0  0  0  0            999 V2000
   -0.4535    2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708    2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507    0.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    0.6594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3708   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535   -0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889   -2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306   -2.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737   -2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -1.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1958   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535   -1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430   -0.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3507   -1.1546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910   -0.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6910    0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9487    0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7007    1.3198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  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
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM025350

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCC(O)\C=C\C1C(O)CC(O)C1CCCCCCC(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/h12-13,15-19,21-23H,2-11,14H2,1H3,(H,24,25)/b13-12+

> <INCHI_KEY>
DZUXGQBLFALXCR-OUKQBFOZSA-N

> <FORMULA>
C20H36O5

> <MOLECULAR_WEIGHT>
356.4968

> <EXACT_MASS>
356.256274262

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.831495197662164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{3,5-dihydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]cyclopentyl}heptanoic acid

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
2.9729760739999986

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.519069517996815

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.405126944977326

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263152376154268

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
99.35409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{3,5-dihydroxy-2-[(1E)-3-hydroxyoct-1-en-1-yl]cyclopentyl}heptanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Prostaglandin F-1-alpha

$$$$