Mrv1718003201813432D          

 26 27  0  0  0  0            999 V2000
    2.0088    1.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944    0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2944   -0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0088   -0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233   -0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7233    0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5799   -0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1344   -0.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8489   -0.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5634   -0.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8489   -1.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778   -0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923   -0.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8856    0.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2981    0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7460   -0.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9176   -1.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2211    1.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655    1.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371    2.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907    2.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8530    2.1864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079    2.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0317    3.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7102    2.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02014

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(CCC1C(O)CC(O)C1C\C=C/CC(O)=O)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O5/c22-16(11-10-15-6-2-1-3-7-15)12-13-18-17(19(23)14-20(18)24)8-4-5-9-21(25)26/h1-7,16-20,22-24H,8-14H2,(H,25,26)/b5-4-

> <INCHI_KEY>
OFWJWONOOHEBFJ-PLNGDYQASA-N

> <FORMULA>
C21H30O5

> <MOLECULAR_WEIGHT>
362.466

> <EXACT_MASS>
362.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
40.123396347306006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-5-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]pent-3-enoic acid

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.1725979266666657

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.468507072053747

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.454481003547707

> <JCHEM_PKA_STRONGEST_BASIC>
-2.689410613435511

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
101.19909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-5-[3,5-dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]pent-3-enoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02014

> <NAME>
1,2 dinor latanoprost acid

$$$$