Mrv0541 02241219362D          

 26 26  0  0  0  0            999 V2000
   -1.7865    0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157   -0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157    0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    1.7727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011   -1.5254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -1.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2748    0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894   -0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894    1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894    1.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894   -1.3604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040   -1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186   -0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186   -1.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    0.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2157   -0.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008532

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(=C(O)C=C1)C(C)(C)C.COC1=C(C=C(O)C=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/2C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12;1-11(2,3)9-7-8(12)5-6-10(9)13-4/h2*5-7,12H,1-4H3

> <INCHI_KEY>
CZBZUDVBLSSABA-UHFFFAOYSA-N

> <FORMULA>
C22H32O4

> <MOLECULAR_WEIGHT>
360.4871

> <EXACT_MASS>
360.230059512

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.416720684411388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-tert-butyl-4-methoxyphenol; 3-tert-butyl-4-methoxyphenol

> <JCHEM_LOGP>
3.057065499333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.574961971922137

> <JCHEM_PKA_STRONGEST_BASIC>
-4.810951591277619

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
53.16799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-tert-butyl-4-hydroxyanisole; 3-tert-butyl-4-methoxyphenol

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB008532

> <GENERIC_NAME>
Butylated hydroxyanisole

$$$$