Mrv1572004031619492D          

 42 42  0  0  0  0            999 V2000
    0.0608   -2.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0608   -3.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6536   -2.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752   -3.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4025    3.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871    4.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2310    3.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3681   -2.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4897   -3.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7272   -0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5557   -0.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287    2.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3883   -1.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857    1.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8002    3.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141    0.4695    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8441    2.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0826   -2.2619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1688   -1.4415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8362   -2.5975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9758   -1.2699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2042   -3.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5849    3.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3695    4.2073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398    3.1677    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3299    4.7369    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295    0.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078   -3.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3113   -0.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042   -4.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9186   -3.4994    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6726    1.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -3.0869    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.7752   -2.2619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6536   -1.4369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5118    0.1724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711   -1.1444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987    0.7244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257   -3.0858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3986   -1.7371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331   -2.8110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4566   -0.6288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 11 10  2  0  0  0  0
 15  6  1  0  0  0  0
 15 12  2  0  0  0  0
 16 10  1  0  0  0  0
 16 14  1  0  0  0  0
 17  7  2  0  0  0  0
 17 12  1  0  0  0  0
 18  8  1  1  0  0  0
 19 11  1  6  0  0  0
 19 18  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  1  0  0  0  0
 21 13  1  0  0  0  0
 21 19  1  0  0  0  0
 22  9  1  0  0  0  0
 23 15  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  1  0  0  0  0
 26 23  1  0  0  0  0
 16 27  1  1  0  0  0
 20 28  1  1  0  0  0
 21 29  1  1  0  0  0
 30 22  2  0  0  0  0
 31 22  1  0  0  0  0
 32 14  1  0  0  0  0
 32 17  1  0  0  0  0
 34  1  1  0  0  0  0
 35  3  1  0  0  0  0
 36 10  1  0  0  0  0
 37 11  1  0  0  0  0
 16 38  1  1  0  0  0
 18 39  1  6  0  0  0
 19 40  1  1  0  0  0
 20 41  1  6  0  0  0
 21 42  1  6  0  0  0
M  CHG  2  31  -1  33   1
M  END
> <DATABASE_ID>
DBSALT001683

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H]\C(CCCC([O-])=O)=C(/[H])C[C@@]1([H])[C@@]([H])(O)C[C@@]([H])(O)[C@]1([H])C(\[H])=C(/[H])[C@@]([H])(O)COC1=CC=CC(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C23H29F3O6.Na/c24-23(25,26)15-6-5-7-17(12-15)32-14-16(27)10-11-19-18(20(28)13-21(19)29)8-3-1-2-4-9-22(30)31;/h1,3,5-7,10-12,16,18-21,27-29H,2,4,8-9,13-14H2,(H,30,31);/q;+1/p-1/b3-1-,11-10+;/t16-,18-,19-,20+,21-;/m1./s1

> <INCHI_KEY>
MUVLUMTZYKYXRV-KXXGZHCCSA-M

> <FORMULA>
C23H28F3NaO6

> <MOLECULAR_WEIGHT>
480.456

> <EXACT_MASS>
480.17356739

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
44.23740374939484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl]cyclopentyl]hept-5-enoate

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.919916161333333

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.948068466084013

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.355293595886775

> <JCHEM_PKA_STRONGEST_BASIC>
-2.872004062695197

> <JCHEM_POLAR_SURFACE_AREA>
110.05

> <JCHEM_REFRACTIVITY>
124.7581

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-en-1-yl]cyclopentyl]hept-5-enoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001683

> <NAME>
Fluprostenol sodium

> <DRUG_DRUGBANK_ID>
DB11519

> <DRUG_NAME>
Fluprostenol

> <CAS_NUMBER>
55028-71-2

> <UNII>
6H4ZY4O7NA

$$$$