688
  Mrv1909 07161920272D          

 31 33  0  0  0  0            999 V2000
    1.6500   -0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9150   -0.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    1.5222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6898    1.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4335   -0.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4335    0.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    1.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3 18  1  0  0  0  0
  3 29  1  0  0  0  0
  4 19  1  0  0  0  0
  4 31  1  0  0  0  0
  5 20  1  0  0  0  0
  6 24  2  0  0  0  0
  7 29  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 22  1  0  0  0  0
 15 19  2  0  0  0  0
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 15 21  1  0  0  0  0
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 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 21 23  1  0  0  0  0
 23 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 30  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00688

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(C\C=C(/C)CCC(=O)OCCN2CCOCC2)C(O)=C2C(=O)OCC2=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+

> <INCHI_KEY>
RTGDFNSFWBGLEC-SYZQJQIISA-N

> <FORMULA>
C23H31NO7

> <MOLECULAR_WEIGHT>
433.4947

> <EXACT_MASS>
433.210052351

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
45.53722326991252

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
3.4736355743333323

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.38122580303842

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.758820411890762

> <JCHEM_PKA_STRONGEST_BASIC>
6.1946067239868645

> <JCHEM_POLAR_SURFACE_AREA>
94.52999999999999

> <JCHEM_REFRACTIVITY>
117.0961

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mycophenolate mofetil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00688

> <SECONDARY_ACCESSION_NUMBERS>
APRD01602

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Mycophenolate mofetil

> <SYNONYMS>
2-morpholinoethyl (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-5-phthalanyl)-4-methyl-4-hexenoate; Mycophenolate mofetil; Mycophenolic acid morpholinoethyl ester

> <PRODUCTS>
Accel-mycophenolate Mofetil Capsules; Accel-mycophenolate Mofetil Tablets; Ach-mycophenolate; Ag-mycophenolate; Apo-mycophenolate; Apo-mycophenolate Mofetil; CellCept; Cellcept; Cellcept I.V.; Co Mycophenolate; Jamp-mycophenolate; Jamp-mycophenolate Capsules; Mar-mycophenolate Mofetil; Myclausen; Mycophenolate Mofetil; Mycophenolate Mofetil Teva; Mycophenolate Mofetil for Injection USP; Mycophenolate Mofetil for Injection, USP; Mycophenolate mofetil; Myfenax; Mylan-mycophenolate; Sandoz Mycophenolate Mofetil; Taro-mycophenolate; Teva-mycophenolate; Van-mycophenolate

> <INTERNATIONAL_BRANDS>
CellCept  Oral Suspension ; CellCept Intravenous

> <SALTS>
Mycophenolate mofetil hydrochloride

$$$$