Mrv1572004261605342D          

 29 29  0  0  1  0            999 V2000
   -3.6429    0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9285    0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2140    0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6232   -0.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7947   -0.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995    0.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385   -1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5793    0.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851    0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670   -1.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508    0.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851   -0.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525   -2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706   -0.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1976   -3.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851   -1.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0706    0.3032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1176   -2.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726   -3.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355    1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6439    0.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124   -3.6962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070    2.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1486    0.6445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2363   -1.4794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2254   -0.6302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995   -0.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004   -1.3437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851   -0.1093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
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 17  9  1  0  0  0  0
 17 14  1  0  0  0  0
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 18 16  2  0  0  0  0
 19 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 11  1  0  0  0  0
 17 21  1  6  0  0  0
 22 19  2  0  0  0  0
 23 20  2  0  0  0  0
 24 20  1  0  0  0  0
 25  4  1  0  0  0  0
 26  7  1  0  0  0  0
 27 12  1  0  0  0  0
 28 14  1  0  0  0  0
 17 29  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM035657

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCC(O)=O)=C(\[H])CC1=C(CCC1=O)C(\[H])=C(/[H])[C@]([H])(O)CCCCC

> <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-LMWMXTEFSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.456

> <EXACT_MASS>
334.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.79673575986104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E)-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>
98.60589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Prostaglandin B2

> <CAS>
13367-85-6

$$$$