Mrv1909 03312022402D          

 14 14  0  0  1  0            999 V2000
    1.8768    3.8483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    3.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7167    2.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956    2.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    1.7223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332   -0.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203    0.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   -0.2173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    1.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    1.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254    2.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543    0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  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
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01551

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO2/c1-7-4-10(13)5-8(2)11(7)14-6-9(3)12/h4-5,9,13H,6,12H2,1-3H3/t9-/m1/s1

> <INCHI_KEY>
YWOSWRCXWBDSRQ-SECBINFHSA-N

> <FORMULA>
C11H17NO2

> <MOLECULAR_WEIGHT>
195.262

> <EXACT_MASS>
195.125928791

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9956512171381707

> <JCHEM_AVERAGE_POLARIZABILITY>
22.15907184604795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2R)-2-aminopropoxy]-3,5-dimethylphenol

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
1.8258125338996523

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.273641340476797

> <JCHEM_PKA_STRONGEST_BASIC>
9.430479005281546

> <JCHEM_POLAR_SURFACE_AREA>
55.480000000000004

> <JCHEM_REFRACTIVITY>
56.9531

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2R)-2-aminopropoxy]-3,5-dimethylphenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01551

> <NAME>
(R)-(-)-Mexiletine, p-hydroxyl

$$$$