5OP
  Mrv0541 02241213152D          

 28 28  0  0  0  0            999 V2000
   -5.9248    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2103    1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4959    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7814    1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525    1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6380    1.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235    1.3463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090    1.7588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1228    2.5793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7359    3.1313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842    2.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967    2.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9171    1.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    1.4232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7162    0.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5008    0.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723   -0.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569   -0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285   -1.5076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131   -1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5846   -2.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3692   -2.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525    0.5213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9715   -3.1215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988    2.0768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0908    1.0558    0.0000 H   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 24  2  0  0  0  0
  7  8  2  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 26  1  1  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 27  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 28  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07177

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O)CC(=O)[C@@]([H])(C\C=C\CCCC(O)=O)[C@]1([H])\C=C\C(=O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O5/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/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4+,13-12+/t16-,17-,19+/m0/s1

> <INCHI_KEY>
InChIKey=YRTJDWROBKPZNV-DYTRGIJQSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.690945625274146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
350.20932407

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H30O5

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.636608624999999

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MASS>
350.4492

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.678218203398721

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.303359015207499

> <JCHEM_PKA_STRONGEST_BASIC>
-2.93524020776586

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
98.53769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07177

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5E,13E)-11-HYDROXY-9,15-DIOXOPROSTA-5,13-DIEN-1-OIC ACID

$$$$