Mrv0541 09011309402D          

 30 31  0  0  0  0            999 V2000
    3.0791   -0.8745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830    1.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    3.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    4.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222    5.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5078    4.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5078    4.0755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6512    3.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6512    5.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360    6.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7541    5.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5826    6.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0396    4.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  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  1  0  0  0  0
  2 19  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01165

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(OCCCC(C)(C)C(=O)OC2OC(C(O)C(O)C2O)C(O)=O)=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O9/c1-11-6-7-12(2)13(10-11)28-9-5-8-21(3,4)20(27)30-19-16(24)14(22)15(23)17(29-19)18(25)26/h6-7,10,14-17,19,22-24H,5,8-9H2,1-4H3,(H,25,26)

> <INCHI_KEY>
CJMNXSKEVNPQOK-UHFFFAOYSA-N

> <FORMULA>
C21H30O9

> <MOLECULAR_WEIGHT>
426.4575

> <EXACT_MASS>
426.188982558

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996966462802598

> <JCHEM_AVERAGE_POLARIZABILITY>
44.162480778713054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
2.4418502686666668

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212676597335875

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4917974554271494

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868987913935602

> <JCHEM_POLAR_SURFACE_AREA>
142.75000000000003

> <JCHEM_REFRACTIVITY>
104.11769999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01165

> <NAME>
Gemfibrozil 1-beta-glucuronide

$$$$