505
  Mrv0541 02241213132D          

 14 14  0  0  0  0            999 V2000
   17.5358    5.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5358    4.6807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2502    4.2682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8213    4.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8213    3.4432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1068    3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1068    2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8213    1.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3924    1.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6779    2.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6779    3.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3924    3.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3924    4.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0415    4.9727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  2 14  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07129

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(N)COC1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3/t10-/m1/s1

> <INCHI_KEY>
VLPIATFUUWWMKC-SNVBAGLBSA-N

> <FORMULA>
C11H17NO

> <MOLECULAR_WEIGHT>
179.2588

> <EXACT_MASS>
179.131014171

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9969763276468159

> <JCHEM_AVERAGE_POLARIZABILITY>
21.158991281164482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-1-(2,6-dimethylphenoxy)propan-2-amine

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.4620085449999998

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.5181501174897

> <JCHEM_POLAR_SURFACE_AREA>
35.25

> <JCHEM_REFRACTIVITY>
54.97220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07129

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-1-(2,6-dimethylphenoxy)propan-2-amine

$$$$