Mrv1652310201623152D          

 34 36  0  0  1  0            999 V2000
   -0.1251   -4.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893   -4.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5893   -5.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3038   -4.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183   -4.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183   -5.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7327   -4.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472   -4.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1617   -4.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762   -4.4621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5578   -3.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3462   -4.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476   -5.0085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2351   -5.7230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7871   -6.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5408   -6.0005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4545   -5.1800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0676   -4.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8523   -4.8829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4653   -4.3309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2500   -4.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8631   -4.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6477   -4.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2608   -3.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0454   -3.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2169   -4.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6038   -5.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8192   -5.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2061   -5.6478    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6585   -3.4396    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2938   -3.5239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2552   -6.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4193   -5.8459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8145   -5.2848    0.0000 C   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
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  1  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
 20 31  1  1  0  0  0
 16 32  1  6  0  0  0
 14 33  1  0  0  0  0
 33 34  1  0  0  0  0
 10 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12043

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)OC(=O)CCC[C@H]1CC[C@H]2[C@H](C[C@@H](O)[C@@H]2\C=C\[C@@H](O)COC2=CC(F)=CC=C2F)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C26H36F2O6/c1-16(2)34-26(31)5-3-4-17-6-9-21-20(23(30)13-24(21)32-14-17)10-8-19(29)15-33-25-12-18(27)7-11-22(25)28/h7-8,10-12,16-17,19-21,23-24,29-30H,3-6,9,13-15H2,1-2H3/b10-8+/t17-,19+,20+,21+,23+,24-/m0/s1

> <INCHI_KEY>
BKVUSNOUTQMSBE-XCMGCKIWSA-N

> <FORMULA>
C26H36F2O6

> <MOLECULAR_WEIGHT>
482.565

> <EXACT_MASS>
482.247995205

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
51.45245637976376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-yl 4-[(3S,5aR,6R,7R,8aS)-6-[(1E,3R)-4-(2,5-difluorophenoxy)-3-hydroxybut-1-en-1-yl]-7-hydroxy-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate

> <ALOGPS_LOGP>
3.69

> <JCHEM_LOGP>
3.6986680263333334

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.875219851113979

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.008616165446483

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8871150846966147

> <JCHEM_POLAR_SURFACE_AREA>
85.22000000000001

> <JCHEM_REFRACTIVITY>
124.0902

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl 4-[(3S,5aR,6R,7R,8aS)-6-[(1E,3R)-4-(2,5-difluorophenoxy)-3-hydroxybut-1-en-1-yl]-7-hydroxy-octahydro-2H-cyclopenta[b]oxepin-3-yl]butanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12043

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Sepetaprost

> <SYNONYMS>
Sepetaprost

$$$$