Mrv1718010271711072D          

 33 34  0  0  0  0            999 V2000
    2.6352    5.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6352    5.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6533    9.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687   10.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248    9.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207    6.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496    4.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2556    9.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2117    8.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    5.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641    5.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0186    7.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032    7.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8140    6.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294    8.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271    8.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    6.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055    7.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619    5.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015    7.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    4.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163    7.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643    8.6113    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9683    7.3851    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4335    5.1861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370    8.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4930    5.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    3.8536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8140    8.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496    6.3286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207    7.1536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8471    8.5081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399    6.8434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 13 12  2  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 18 12  1  0  0  0  0
 18 17  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20 14  1  0  0  0  0
 20 18  1  0  0  0  0
 21 11  1  0  0  0  0
 22 13  1  0  0  0  0
 22 15  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  1  0  0  0  0
 25 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  2  0  0  0  0
 28 21  1  0  0  0  0
 29 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30  1  1  0  0  0  0
 31  6  1  0  0  0  0
 32 12  1  0  0  0  0
 33 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00481

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(CCCC(O)=O)=C(/[H])CC1C(O)CC(O)C1\C([H])=C(/[H])C(F)(F)COC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28F2O5/c23-22(24,15-29-16-8-4-3-5-9-16)13-12-18-17(19(25)14-20(18)26)10-6-1-2-7-11-21(27)28/h1,3-6,8-9,12-13,17-20,25-26H,2,7,10-11,14-15H2,(H,27,28)/b6-1-,13-12+

> <INCHI_KEY>
KIQXRQVVYTYYAZ-MTNCBHNASA-N

> <FORMULA>
C22H28F2O5

> <MOLECULAR_WEIGHT>
410.4515

> <EXACT_MASS>
410.190480416

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
41.99551226068042

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-{2-[(1E)-3,3-difluoro-4-phenoxybut-1-en-1-yl]-3,5-dihydroxycyclopentyl}hept-5-enoic acid

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.3730453359999992

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.51387749215359

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3552935959611325

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8720050891706874

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
106.65280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-7-{2-[(1E)-3,3-difluoro-4-phenoxybut-1-en-1-yl]-3,5-dihydroxycyclopentyl}hept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00481

> <NAME>
Tafluprost free acid

$$$$