Mrv1718003261822492D          

 27 27  0  0  0  0            999 V2000
   -3.6233   -1.4461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8618    1.3985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680   -1.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2579    0.4688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348    1.7084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254   -0.3416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7175    0.4688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4406   -0.6595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5518    0.6515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9730   -0.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    0.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5879   -1.0011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2792   -0.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2872    0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1271   -0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608    0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342   -1.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3655    0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5494   -0.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1045    0.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197    0.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5348    0.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   -1.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9730    0.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  9  2  1  6  0  0  0
 13  3  1  1  0  0  0
  4 24  1  0  0  0  0
  4 27  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  1  0  0  0
  7  9  1  0  0  0  0
  7 12  1  6  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  6  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11454

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H36O5/c1-4-5-10-14-22(2,26)15-13-18-17(19(23)16-20(18)24)11-8-6-7-9-12-21(25)27-3/h7-8,13,15,17-20,23-24,26H,4-5,9-12,14,16H2,1-3H3/b15-13+/t6?,17-,18-,19+,20-,22-/m1/s1

> <INCHI_KEY>
GNIYHUSSKSFYBD-MFZPGRHISA-N

> <FORMULA>
C22H36O5

> <MOLECULAR_WEIGHT>
380.525

> <EXACT_MASS>
380.256274259

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
44.386818427957486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-3-methyloct-1-en-1-yl]cyclopentyl]hepta-4,5-dienoate

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
2.829878474

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.222981748422196

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.513415965973866

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2709043936040385

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
109.55869999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-3-methyloct-1-en-1-yl]cyclopentyl]hepta-4,5-dienoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11454

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Prostalene

> <SYNONYMS>
Prostalene; Prostaleno

> <INTERNATIONAL_BRANDS>
Synchrocept

$$$$