Mrv1652312201623162D          

 18 19  0  0  0  0            999 V2000
    1.7861    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.6187    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.8562    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7861    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    1.4437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2151    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06742

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C(Br)C=C(Br)C=C1CN[C@H]1CC[C@H](O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18Br2N2O/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10/h5-6,10-11,17-18H,1-4,7,16H2/t10-,11-

> <INCHI_KEY>
JBDGDEWWOUBZPM-XYPYZODXSA-N

> <FORMULA>
C13H18Br2N2O

> <MOLECULAR_WEIGHT>
378.108

> <EXACT_MASS>
375.978589

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
32.79696051103313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1r,4r)-4-{[(2-amino-3,5-dibromophenyl)methyl]amino}cyclohexan-1-ol

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
2.6527259470000004

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.893025842966654

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.25660511777695

> <JCHEM_PKA_STRONGEST_BASIC>
9.011035150439888

> <JCHEM_POLAR_SURFACE_AREA>
58.28

> <JCHEM_REFRACTIVITY>
81.93569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ambroxol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06742

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Ambroxol

> <SYNONYMS>
Ambroxol; Ambroxolum; Bisolvon metabolite vIII; Bromhexine metabolite vIII; Bromhexine-metabolite vIII; Cyclohexanol, 4-((2-amino-3,5-dibromobenzyl)amino)- (E)-; N-(2-Amino-3,4-dibromociclohexil)-trans-4-aminociclohexanol; N-(2-Amino-3,4-dibromocyclohexyl)-trans-4-aminocyclohexanol; trans-4-((2-Amino-3,5-dibromobencil)amino)ciclohexanol; trans-4-((2-Amino-3,5-dibromobenzyl)amine)cyclohexanol; trans-4-((2-Amino-3,5-dibromobenzyl)amino)cyclohexanol

> <INTERNATIONAL_BRANDS>
Ambrolex; Ambrox

> <SALTS>
Ambroxol hydrochloride

$$$$