Mrv1572004161616482D          

 19 19  0  0  0  0            999 V2000
    0.3093   -3.0937    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5486   -3.0937    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5486   -0.5729    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    3.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3093   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4051   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196   -3.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5486    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    2.2687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5486    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1196    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
 17  4  1  6  0  0  0
  5 13  1  0  0  0  0
 14  5  1  1  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000563

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H18Br2N2O.ClH/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;1H/t10-,11-;

> <INCHI_KEY>
QNVKOSLOVOTXKF-PFWPSKEQSA-N

> <FORMULA>
C13H19Br2ClN2O

> <MOLECULAR_WEIGHT>
414.57

> <EXACT_MASS>
411.955267

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
32.796966024970686

> <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 hydrochloride

> <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>
15.256605117776946

> <JCHEM_PKA_STRONGEST_BASIC>
9.011035150439884

> <JCHEM_POLAR_SURFACE_AREA>
58.28

> <JCHEM_REFRACTIVITY>
81.9357

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ambroxol hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000563

> <NAME>
Ambroxol hydrochloride

> <DRUG_DRUGBANK_ID>
DB06742

> <DRUG_NAME>
Ambroxol

> <CAS_NUMBER>
23828-92-4

> <UNII>
CC995ZMV90

$$$$