Mrv1909 06212222512D          

 36 38  0  0  1  0            999 V2000
    2.0637    0.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086    3.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796    3.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    0.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796    0.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0637   -0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077    2.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    0.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086    2.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941    0.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231    1.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231    0.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144   -2.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1074   -2.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4664   -1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941    1.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086    0.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1474   -1.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9544   -1.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0077    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2115   -0.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4926   -0.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7781    0.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693   -3.0275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4445   -2.6844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2734   -1.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6218   -0.6303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5064   -1.7283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2626   -0.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796    2.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4926    1.3775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7635   -0.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4045   -0.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347    1.7900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 14 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 15  1  0  0  0  0
 18 10  1  0  0  0  0
 18 11  2  0  0  0  0
 19 11  1  0  0  0  0
 19 14  2  0  0  0  0
 20 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22 14  1  0  0  0  0
 23 17  1  0  0  0  0
 24 13  2  0  0  0  0
 25 13  1  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29 21  2  0  0  0  0
 30 21  1  0  0  0  0
 31 22  2  0  0  0  0
 32  3  1  0  0  0  0
 32 18  1  0  0  0  0
 33  8  1  0  0  0  0
 33 22  1  0  0  0  0
 34 19  1  0  0  0  0
 34 23  1  0  0  0  0
 35 20  1  0  0  0  0
 35 23  1  0  0  0  0
 36  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00917

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C(CC1=C(OC)C(C)=C2COC(=O)C2=C1OC1OC(C(O)C(O)C1O)C(O)=O)=C(/C)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O12/c1-9(5-7-13(24)25)4-6-11-18(32-3)10(2)12-8-33-22(31)14(12)19(11)34-23-17(28)15(26)16(27)20(35-23)21(29)30/h4,15-17,20,23,26-28H,5-8H2,1-3H3,(H,24,25)(H,29,30)/b9-4-

> <INCHI_KEY>
BYFGTSAYQQIUCN-WTKPLQERSA-N

> <FORMULA>
C23H28O12

> <MOLECULAR_WEIGHT>
496.4612

> <EXACT_MASS>
496.15807636

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0015558112309348934

> <JCHEM_AVERAGE_POLARIZABILITY>
48.283562577271596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({5-[(2Z)-5-carboxy-3-methylpent-2-en-1-yl]-6-methoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_LOGP>
0.9298038923333328

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.572485261495072

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.739151038967352

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827189931354

> <JCHEM_POLAR_SURFACE_AREA>
189.27999999999994

> <JCHEM_REFRACTIVITY>
117.24519999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-({5-[(2Z)-5-carboxy-3-methylpent-2-en-1-yl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00917

> <NAME>
Mycophenolic acid-7-O-glucuronide

> <CAS_NUMBER>
31528-44-6

$$$$