Mrv2304 01082421152D          

 35 36  0  0  1  0            999 V2000
   -6.2457    0.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5312    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5312    1.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8167    0.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1023    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1023    1.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3878    0.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6734    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9589    0.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2444    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5299    0.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845    1.4326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4829    1.9175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2675    1.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279    2.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5970    2.7021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0819    3.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8519    1.9175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6365    1.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080    0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    0.6007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2057    1.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7642   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5488   -0.4611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204   -1.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5050   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6765   -2.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0634   -2.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788   -2.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072   -1.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4611   -2.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2457   -2.8399    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062   -3.3696    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160   -1.8003    0.0000 F   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  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
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
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 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 19 17  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  2  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02216

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)OC(=O)CCC\C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1\C=C\[C@@H](O)COC1=CC(=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C26H35F3O6/c1-17(2)35-25(33)11-6-4-3-5-10-21-22(24(32)15-23(21)31)13-12-19(30)16-34-20-9-7-8-18(14-20)26(27,28)29/h3,5,7-9,12-14,17,19,21-24,30-32H,4,6,10-11,15-16H2,1-2H3/b5-3+,13-12+/t19-,21-,22-,23+,24-/m1/s1

> <INCHI_KEY>
MKPLKVHSHYCHOC-JPVYXPJZSA-N

> <FORMULA>
C26H35F3O6

> <MOLECULAR_WEIGHT>
500.555

> <EXACT_MASS>
500.238573336

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.003472324441848288

> <JCHEM_AVERAGE_POLARIZABILITY>
51.40147333384016

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-yl (5E)-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_LOGP>
3.839193196666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.621222898184113

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.948068465994918

> <JCHEM_PKA_STRONGEST_BASIC>
-2.872004062695197

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
127.85750000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
travoprost 5,6-trans isomer

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02216

> <NAME>
Travoprost free acid

> <UNII>
IDA6371YXH

$$$$