1156
  Mrv1909 04292220382D          

 17 18  0  0  1  0            999 V2000
    4.0447   -1.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592   -1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0447   -2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4737   -1.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7592   -2.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4737   -2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3303   -1.2818    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1881   -1.2818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9026   -1.6942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6172   -1.2817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6171   -0.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9027   -0.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1881   -0.4567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3316   -0.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467    0.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9026   -2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4889   -0.9437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
 11 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
  9 16  1  1  0  0  0
  8 17  1  1  0  0  0
M  END
> <DATABASE_ID>
DB11790

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H18ClNO2/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/t9-,13+/m0/s1

> <INCHI_KEY>
RCOBKSKAZMVBHT-TVQRCGJNSA-N

> <FORMULA>
C13H18ClNO2

> <MOLECULAR_WEIGHT>
255.74

> <EXACT_MASS>
255.1026065

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000001006974355

> <JCHEM_AVERAGE_POLARIZABILITY>
26.672093344996426

> <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

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.900948616333334

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <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>
67.79860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
radafaxine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11790

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Radafaxine

> <SYNONYMS>
Radafaxine

> <SALTS>
Radafaxine Hydrochloride

$$$$