Mrv1718006121800292D          

 16 17  0  0  0  0            999 V2000
   -0.6306   -1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0436   -1.8939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -1.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -0.6342    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4337   -0.6229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0122    0.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1079   -0.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462   -0.2060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1043    0.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419    0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5402   -0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8220   -0.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2565    1.0303    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205    1.8573    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2565    1.8939    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  7  1  1  0  0  0
  4  1  1  0  0  0  0
  5  8  1  1  0  0  0
  5  4  1  0  0  0  0
  7  9  2  0  0  0  0
  6  5  1  0  0  0  0
  9 10  1  0  0  0  0
  4  6  1  0  0  0  0
 10 11  2  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  2  3  1  0  0  0  0
 11 14  1  0  0  0  0
  3  5  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002709

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@]12C[C@]1(CNC2)C1=CC(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H11Cl2N.ClH/c12-9-2-1-7(3-10(9)13)11-4-8(11)5-14-6-11;/h1-3,8,14H,4-6H2;1H/t8-,11+;/m1./s1

> <INCHI_KEY>
KAGBHVBIOJBGBD-NINOIYOQSA-N

> <FORMULA>
C11H12Cl3N

> <MOLECULAR_WEIGHT>
264.57

> <EXACT_MASS>
263.0035325

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
22.849501816589793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,5S)-1-(3,4-dichlorophenyl)-3-azabicyclo[3.1.0]hexane hydrochloride

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.7544642553333336

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.481442873700141

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
58.87710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
amitifadine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002709

> <NAME>
Amitifadine hydrochloride

> <DRUG_DRUGBANK_ID>
DB05964

> <DRUG_NAME>
Amitifadine

> <CAS_NUMBER>
410074-74-7

> <UNII>
R01R720TVG

$$$$