11658655
  -OEChem-06121800283D

 25 27  0     1  0  0  0  0  0999 V2000
   -2.8021   -2.4018    0.1104 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4585    0.3716   -0.0768 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5437   -0.3817   -0.9729 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485    0.3956   -0.0041 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3037   -0.3572    1.0235 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2165    1.1439    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2227    0.1647   -1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4370   -1.0465    0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    0.3726   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6215   -0.8435    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557    1.5679   -0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0162   -0.8642    0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502    1.5473   -0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7305    0.3313   -0.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090   -0.9521    1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135    1.5511    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0996    1.7329    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858   -0.5687   -1.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3235    1.0896   -1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3706   -0.9638    0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2058   -2.1072    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1937    0.4000   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0636   -1.7759    0.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    2.5224   -0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909    2.4882   -0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05964

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BSMNRYCSBFHEMQ-KCJUWKMLSA-N/SDF?record_type=3d

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

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

> <INCHI_KEY>
BSMNRYCSBFHEMQ-KCJUWKMLSA-N

> <FORMULA>
C11H11Cl2N

> <MOLECULAR_WEIGHT>
228.12

> <EXACT_MASS>
227.0268548

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
22.896524485702393

> <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

> <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

> <JCHEM_VEBER_RULE>
1

$$$$