Mrv0541 05061306082D          

 21 21  0  0  0  0            999 V2000
    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 12  9  1  0  0  0  0
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 15  9  2  0  0  0  0
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 18 15  1  0  0  0  0
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 20 11  3  0  0  0  0
 21 16  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB008472

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)(C)C1=CC(C=C(C#N)C#N)=CC(=C1O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2O/c1-17(2,3)14-8-12(7-13(10-19)11-20)9-15(16(14)21)18(4,5)6/h7-9,21H,1-6H3

> <INCHI_KEY>
MZOPWQKISXCCTP-UHFFFAOYSA-N

> <FORMULA>
C18H22N2O

> <MOLECULAR_WEIGHT>
282.3801

> <EXACT_MASS>
282.173213336

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.572127410880555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3,5-di-tert-butyl-4-hydroxyphenyl)methylidene]propanedinitrile

> <ALOGPS_LOGP>
5.47

> <JCHEM_LOGP>
4.959107634666667

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.793973103221765

> <JCHEM_PKA_STRONGEST_BASIC>
-6.79058885963621

> <JCHEM_POLAR_SURFACE_AREA>
67.81

> <JCHEM_REFRACTIVITY>
86.4055

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(3,5-di-tert-butyl-4-hydroxyphenyl)methylidene]propanedinitrile

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB008472

> <GENERIC_NAME>
Malonoben

$$$$