Mrv1572004021620592D          

 21 23  0  0  0  0            999 V2000
   -3.5453   -0.2546    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5453   -1.9046    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0222   -1.6520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385    2.0429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326    0.4354    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5461    1.2323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0661   -0.5901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6875   -0.2546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6013    0.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439   -0.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0575    0.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2377   -1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019   -0.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5259    2.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164   -0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019   -1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938   -2.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309   -0.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1164   -1.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8309   -1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784   -2.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  6  0  0  0
  6  9  1  0  0  0  0
  6 11  1  1  0  0  0
  7  8  1  0  0  0  0
  7 12  1  6  0  0  0
  8  9  1  0  0  0  0
  8 13  1  1  0  0  0
 10 11  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06156

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC[C@H]1[C@H]2CC[C@@H](C[C@@H]1C1=CC(Cl)=C(Cl)C=C1)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C17H23Cl2NO/c1-3-21-10-14-13(9-12-5-7-17(14)20(12)2)11-4-6-15(18)16(19)8-11/h4,6,8,12-14,17H,3,5,7,9-10H2,1-2H3/t12-,13+,14+,17+/m0/s1

> <INCHI_KEY>
VCVWXKKWDOJNIT-ZOMKSWQUSA-N

> <FORMULA>
C17H23Cl2NO

> <MOLECULAR_WEIGHT>
328.28

> <EXACT_MASS>
327.1156698

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.35974505288358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-2-(ethoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
4.164565020666666

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.671226873696538

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
89.066

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tesofensine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06156

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tesofensine

> <SYNONYMS>
Tesofensine

> <SALTS>
Tesofensine Citrate; Tesofensine tartrate

$$$$