Mrv1718007121812092D          

 13 12  0  0  0  0            999 V2000
    0.4843   -0.5428    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4843    0.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2296    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9999   -1.9415    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
   -0.2296    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9436    1.9372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314   -1.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2985   -0.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3799   -0.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1983    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1983    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    1.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999   -0.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  1  1  0  0  0  0
 10  2  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
  5 12  1  0  0  0  0
M  CHG  2   1   1   4  -1
M  END
> <DATABASE_ID>
DBSALT002779

> <DATABASE_NAME>
drugbank

> <SMILES>
[Br-].CC[N+](C)(C)C1=CC=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO.BrH/c1-4-11(2,3)9-6-5-7-10(12)8-9;/h5-8H,4H2,1-3H3;1H

> <INCHI_KEY>
CAEPIUXAUPYIIJ-UHFFFAOYSA-N

> <FORMULA>
C10H16BrNO

> <MOLECULAR_WEIGHT>
246.148

> <EXACT_MASS>
245.041527

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.14730536682161

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-ethyl-3-hydroxy-N,N-dimethylanilinium bromide

> <ALOGPS_LOGP>
-1.88

> <JCHEM_LOGP>
-1.9138073278050791

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.593719906572751

> <JCHEM_PKA_STRONGEST_BASIC>
-6.093989467338674

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
62.40880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edrophonium bromide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002779

> <NAME>
Edrophonium bromide

> <DRUG_DRUGBANK_ID>
DB01010

> <DRUG_NAME>
Edrophonium

> <CAS_NUMBER>
302-83-0

> <UNII>
KX008093VW

$$$$