Mrv0541 06181311492D          
 
 10 10  0  0  0  0            999 V2000
   13.9621  -11.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6783  -11.9809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2491  -11.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9621  -10.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5362  -11.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2525  -12.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2491  -10.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6715  -10.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5362  -10.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8176  -10.3266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01129

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(O)=CC(C)=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C8H11NO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,9H2,1-2H3

> <INCHI_KEY>
GCWYXRHXGLFVFE-UHFFFAOYSA-N

> <FORMULA>
C8H11NO

> <MOLECULAR_WEIGHT>
137.179

> <EXACT_MASS>
137.084063979

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0157847548928389

> <JCHEM_AVERAGE_POLARIZABILITY>
15.288420265009528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-3,5-dimethylphenol

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.8675973190000001

> <ALOGPS_LOGS>
-1.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.617784133513462

> <JCHEM_PKA_STRONGEST_BASIC>
5.211837616485079

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
42.82170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01129

> <NAME>
4-Hydroxy-2,6-dimethylaniline

> <UNII>
1S8G005MHP

$$$$