929
  Mrv0541 02231215062D          

 27 27  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   -0.2690    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
    1.6500   -2.9249    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
  4 27  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>
DB00929

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H38O5/c1-4-5-14-22(2,26)15-10-12-18-17(19(23)16-20(18)24)11-8-6-7-9-13-21(25)27-3/h10,12,17-18,20,24,26H,4-9,11,13-16H2,1-3H3/b12-10+/t17-,18-,20-,22?/m1/s1

> <INCHI_KEY>
InChIKey=OJLOPKGSLYJEMD-URPKTTJQSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.377895510563874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
382.271924326

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H38O5

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.8577550579999986

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MASS>
382.5341

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.426349684612113

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.680622594807385

> <JCHEM_PKA_STRONGEST_BASIC>
-0.950334136392576

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
107.87979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
misoprostol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00929

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Misoprostol

> <SYNONYMS>
Misoprostolum

$$$$