Mrv1572004081603202D          

 24 26  0  0  0  0            999 V2000
    2.5285   -0.6815    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0967   -2.1782    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3125    2.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7137    1.4395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5398    1.6856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108    0.3031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8466   -0.5491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3693   -0.2650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1039   -1.6475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7478   -0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7557   -0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0967   -1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6915   -1.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898    2.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096    1.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028   -1.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9756   -2.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170   -1.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7710   -2.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824   -2.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4454    2.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7478    0.8145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898   -1.3258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074   -0.3031    0.0000 H   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  5  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  6  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  1  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  1  0  0  0
  9 10  1  0  0  0  0
  9 13  1  1  0  0  0
 11 12  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04857

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@]([H])(N1C)[C@]([H])(\C=N\OC)[C@H](C2)C1=CC(Cl)=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20Cl2N2O/c1-20-11-4-6-16(20)13(9-19-21-2)12(8-11)10-3-5-14(17)15(18)7-10/h3,5,7,9,11-13,16H,4,6,8H2,1-2H3/b19-9+/t11-,12+,13+,16+/m0/s1

> <INCHI_KEY>
NRLIFEGHTNUYFL-QJDHNRDASA-N

> <FORMULA>
C16H20Cl2N2O

> <MOLECULAR_WEIGHT>
327.25

> <EXACT_MASS>
326.0952687

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
34.517011007718025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-{[(1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methylidene}(methoxy)amine

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
3.8022558553333337

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.451293226122338

> <JCHEM_POLAR_SURFACE_AREA>
24.83

> <JCHEM_REFRACTIVITY>
86.72919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
brasofensine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04857

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Brasofensine

> <SYNONYMS>
Brasofensine

$$$$