1024
  Mrv1909 07161920102D          

 23 24  0  0  0  0            999 V2000
    9.7855   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5603    1.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3041   -0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3041    0.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  1  0  0  0  0
  4 15  2  0  0  0  0
  5 23  1  0  0  0  0
  6 23  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 13 16  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01024

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(C\C=C(/C)CCC(O)=O)C(O)=C2C(=O)OCC2=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4+

> <INCHI_KEY>
HPNSFSBZBAHARI-RUDMXATFSA-N

> <FORMULA>
C17H20O6

> <MOLECULAR_WEIGHT>
320.3371

> <EXACT_MASS>
320.125988372

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
32.947780566628595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methylhex-4-enoic acid

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
3.5275974476666656

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.758702224079817

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.574787977208779

> <JCHEM_PKA_STRONGEST_BASIC>
-4.068194505368491

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
85.2334

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mycophenolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01024

> <SECONDARY_ACCESSION_NUMBERS>
APRD01603; EXPT02208

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Mycophenolic acid

> <SYNONYMS>
(e)-6-(4-Hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoic acid; Acide mycophenolique; Acido micofenolico; Acidum mycophenolicum; Micofenolico acido; Mycophenolate; Mycophenolic acid; Mycophenolsäure

> <PRODUCTS>
Apo-mycophenolic Acid; Mar-mycophenolic Acid; Mycophenolic Acid; Myfortic; Sandoz Mycophenolic Acid

> <INTERNATIONAL_BRANDS>
Myfortic

> <SALTS>
Mycophenolate sodium

$$$$