Mrv1652307071718342D          

 18 19  0  0  0  0            999 V2000
    3.5008   -1.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746   -1.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685   -0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685    1.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2030   -0.3570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292   -0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6746   -0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5008   -0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685   -1.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424   -1.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292   -1.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  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
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13869

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(O)C(\C=N\C2=CC=C(C)C=C2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15NO2/c1-11-6-8-13(9-7-11)16-10-12-4-3-5-14(18-2)15(12)17/h3-10,17H,1-2H3/b16-10+

> <INCHI_KEY>
OYEREWRJWMPHMA-MHWRWJLKSA-N

> <FORMULA>
C15H15NO2

> <MOLECULAR_WEIGHT>
241.29

> <EXACT_MASS>
241.110278727

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
27.131734289730492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methoxy-6-[(1E)-[(4-methylphenyl)imino]methyl]phenol

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.899691530666667

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.343529245923243

> <JCHEM_PKA_STRONGEST_BASIC>
2.143971422819053

> <JCHEM_POLAR_SURFACE_AREA>
41.82

> <JCHEM_REFRACTIVITY>
74.8729

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-6-[(1E)-[(4-methylphenyl)imino]methyl]phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13869

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Methoxy-6-{(E)-[(4-methylphenyl)imino]methyl}phenol

> <SYNONYMS>
2-Methoxy-6-[[(4-methylphenyl)imino]methyl]phenol; TIMBD

$$$$