Mrv0541 08221314092D          

 21 21  0  0  0  0            999 V2000
    3.4652   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072    2.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216    1.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073    1.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073    1.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361   -0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361   -1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3218   -0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8216   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506   -1.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1072   -0.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9651   -1.7944    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -0.1444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6073   -0.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19  1  1  0  0  0  0
 19  2  1  0  0  0  0
 19 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000791

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN(C)CCOC(C1=CC=CC=C1)C1=CC=C(Br)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20BrNO.ClH/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15;/h3-11,17H,12-13H2,1-2H3;1H

> <INCHI_KEY>
ZQDJSWUEGOYDGT-UHFFFAOYSA-N

> <FORMULA>
C17H21BrClNO

> <MOLECULAR_WEIGHT>
370.712

> <EXACT_MASS>
369.049504653

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9866015468089435

> <JCHEM_AVERAGE_POLARIZABILITY>
33.4139809911648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[(4-bromophenyl)(phenyl)methoxy]ethyl}dimethylamine hydrochloride

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
4.4206598873333345

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.867087128681348

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
87.54980000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000791

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT001406

> <NAME>
Bromodiphenhydramine hydrochloride

> <DRUG_DRUGBANK_ID>
DB01237

> <DRUG_NAME>
Bromodiphenhydramine

> <CAS_NUMBER>
1808-12-4

> <UNII>
202J683U97

$$$$