Mrv1572004221605002D          

 19 19  0  0  0  0            999 V2000
    0.9923   -0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -3.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -2.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366   -2.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -1.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366   -1.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    1.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366    2.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366   -0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366    0.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    1.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778    1.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778    1.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8656    2.3146    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    2.3146    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9923    0.6646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778   -0.5729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
 10  7  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18  1  1  0  0  0  0
 18  9  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001092

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN(CC1=CC(Br)=CC(Br)=C1N)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H20Br2N2.ClH/c1-18(12-5-3-2-4-6-12)9-10-7-11(15)8-13(16)14(10)17;/h7-8,12H,2-6,9,17H2,1H3;1H

> <INCHI_KEY>
UCDKONUHZNTQPY-UHFFFAOYSA-N

> <FORMULA>
C14H21Br2ClN2

> <MOLECULAR_WEIGHT>
412.59

> <EXACT_MASS>
409.976002

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
32.97976765884821

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-dibromo-6-{[cyclohexyl(methyl)amino]methyl}aniline hydrochloride

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
4.422492411333334

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.88721557186338

> <JCHEM_PKA_STRONGEST_BASIC>
9.034467784779238

> <JCHEM_POLAR_SURFACE_AREA>
29.259999999999998

> <JCHEM_REFRACTIVITY>
85.56090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromhexine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001092

> <NAME>
Bromhexine hydrochloride

> <DRUG_DRUGBANK_ID>
DB09019

> <DRUG_NAME>
Bromhexine

> <CAS_NUMBER>
611-75-6

> <UNII>
YC2ZOM3Z8V

$$$$