Mrv0541 08221314242D          

 14 13  0  0  0  0            999 V2000
    1.0992    1.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298   -1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732    0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137   -0.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137    0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992   -1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442    0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847   -0.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    0.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3847    0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7587    1.2692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3298    0.4442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  1  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  1  0  0  0  0
  9  6  2  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000449

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(N)COC1=C(C)C=CC=C1C

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

> <INCHI_KEY>
NFEIBWMZVIVJLQ-UHFFFAOYSA-N

> <FORMULA>
C11H18ClNO

> <MOLECULAR_WEIGHT>
215.72

> <EXACT_MASS>
215.10769191

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9969763276468159

> <JCHEM_AVERAGE_POLARIZABILITY>
21.154760193852148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <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>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000449

> <NAME>
Mexiletine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00379

> <DRUG_NAME>
Mexiletine

> <CAS_NUMBER>
5370-01-4

> <UNII>
606D60IS38

$$$$