929
  Mrv1909 07291917272D          

 26 26  0  0  1  0            999 V2000
   10.1452   -1.7365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7957   -3.4435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7096    1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -3.1799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0257   -1.9915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6931   -1.5066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3606   -1.9915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1056   -2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2410   -1.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2806   -2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6931   -0.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6279   -2.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8433   -2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4076   -0.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1221    0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4076    0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302   -2.5857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8366    1.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5346    0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455   -2.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8366    2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5511    2.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325   -2.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5511    3.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0478   -2.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  2 11  2  0  0  0  0
  3 16  1  0  0  0  0
  4 26  1  0  0  0  0
  5 26  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  6  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  1  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02637

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC(C)(O)C\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O5/c1-3-4-13-21(2,26)14-9-11-17-16(18(22)15-19(17)23)10-7-5-6-8-12-20(24)25/h9,11,16-17,19,23,26H,3-8,10,12-15H2,1-2H3,(H,24,25)/b11-9+/t16-,17-,19-,21?/m1/s1

> <INCHI_KEY>
CNWGPXZGIIOYDL-MKYGPDKMSA-N

> <FORMULA>
C21H36O5

> <MOLECULAR_WEIGHT>
368.514

> <EXACT_MASS>
368.256274259

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
43.40001606808303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(1R,2R,3R)-3-hydroxy-2-[(1E)-4-hydroxy-4-methyloct-1-en-1-yl]-5-oxocyclopentyl]heptanoic acid

> <JCHEM_LOGP>
3.711861002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.689339625177777

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3532337921734126

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9503366617692661

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
103.1107

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
misoprostol (free acid form)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02637

> <NAME>
Misoprostol Acid (SC-30695)

> <UNII>
12Z0SU967A

$$$$