Mrv1572004261605072D          

 28 28  0  0  1  0            999 V2000
   -5.6453    1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2163    1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542    3.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589    4.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5018    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3826    3.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1126    5.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7874    1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9957    2.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5005    5.7581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1568    0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3584    1.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9637    0.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705    1.3455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0729    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242    1.6811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3762    1.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290    6.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729    2.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967    1.1542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421    7.1171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556    6.8200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388    4.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020    2.7851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137    2.1694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211    1.8946    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  1  0  0  0  0
 15 13  2  0  0  0  0
 16 12  1  6  0  0  0
 16 13  1  0  0  0  0
 17  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  1  1  0  0  0
 18 16  1  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
 21 17  2  0  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
 16 27  1  1  0  0  0
 18 28  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM035136

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(CCCC(O)=O)=C(\[H])C[C@@]1([H])C(=O)C=C[C@]1([H])CCC(=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/h4,7,13,15-16,18H,2-3,5-6,8-12,14H2,1H3,(H,23,24)/b7-4+/t16-,18+/m0/s1

> <INCHI_KEY>
FMKLAIBZMCURLI-VCUNKILJSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.456

> <EXACT_MASS>
334.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.08644848456176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E)-7-[(1R,5S)-2-oxo-5-(3-oxooctyl)cyclopent-3-en-1-yl]hept-5-enoic acid

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
4.7894659619999995

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.199903044826442

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.352559727615073

> <JCHEM_PKA_STRONGEST_BASIC>
-4.935905732087984

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
97.09919999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E)-7-[(1R,5S)-2-oxo-5-(3-oxooctyl)cyclopent-3-en-1-yl]hept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
15-Keto-13,14-dihydroprostaglandin A2

> <CAS>
74872-89-2

$$$$