Mrv1652301121721412D          

 18 18  0  0  1  0            999 V2000
    1.1001    0.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857    0.5666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3288    0.1541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0433    0.5666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433    1.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3288    1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857    1.3916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161    2.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0585    2.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0585   -0.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830   -0.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703   -1.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331   -2.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086   -2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787   -1.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4285   -2.7021    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -0.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2739    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  3 10  1  6  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
  3 17  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT002075

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.C[C@@H]1NC(C)(C)CO[C@@]1(O)C1=CC=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18ClNO2.ClH/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10;/h4-7,9,15-16H,8H2,1-3H3;1H/t9-,13+;/m0./s1

> <INCHI_KEY>
ORXTVTDGPVINDN-BTJVGWIPSA-N

> <FORMULA>
C13H19Cl2NO2

> <MOLECULAR_WEIGHT>
292.2

> <EXACT_MASS>
291.0792843

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.69553404863295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-2-ol hydrochloride

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.900948616333334

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.754682786847528

> <JCHEM_PKA_STRONGEST_BASIC>
7.605965664111378

> <JCHEM_POLAR_SURFACE_AREA>
41.489999999999995

> <JCHEM_REFRACTIVITY>
67.7986

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
radafaxine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002075

> <NAME>
Radafaxine Hydrochloride

> <DRUG_DRUGBANK_ID>
DB11790

> <DRUG_NAME>
Radafaxine

> <CAS_NUMBER>
106083-71-0

> <UNII>
SYD411HZ3S

$$$$