MGI
  Mrv0541 02241213552D          

 22 23  0  0  0  0            999 V2000
   -1.4967    2.8025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677    2.8025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677    3.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822    1.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967    1.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2111    1.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677    1.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    1.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -0.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -0.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -1.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467   -0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -2.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467   -3.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612   -2.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612   -1.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757   -0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  6  7  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 21  2  0  0  0  0
 16 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08179

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)C1=C(C)C=C(OC2=C(O)C(O)=CC(C)=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O6/c1-8-4-12(18)15(19)13(5-8)22-10-6-9(2)14(11(17)7-10)16(20)21-3/h4-7,17-19H,1-3H3

> <INCHI_KEY>
BLXSEOJIXHWXQJ-UHFFFAOYSA-N

> <FORMULA>
C16H16O6

> <MOLECULAR_WEIGHT>
304.2946

> <EXACT_MASS>
304.094688244

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.020136562890878482

> <JCHEM_AVERAGE_POLARIZABILITY>
30.837842415929856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
4.243156776666667

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.510696886030058

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.787617601192284

> <JCHEM_PKA_STRONGEST_BASIC>
-3.756958858720653

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
80.34920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08179

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate

$$$$