Mrv1718001071913352D          

 23 22  0  0  0  0            999 V2000
   -2.1433   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -2.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -1.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163   -2.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    3.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0624    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8303   -2.3214    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 15 14  1  0  0  0  0
 16  4  1  0  0  0  0
 16  6  1  0  0  0  0
 17 12  2  0  0  0  0
 17 13  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20  5  1  0  0  0  0
 20  7  1  0  0  0  0
 20  8  1  0  0  0  0
 20 14  1  0  0  0  0
 21 19  2  0  0  0  0
 22 15  1  0  0  0  0
 22 19  1  0  0  0  0
M  CHG  2  20   1  23  -1
M  END
> <DATABASE_ID>
DBSALT002829

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H32NO2.BrH/c1-6-16(4)18(17-12-10-9-11-13-17)19(21)22-15-14-20(5,7-2)8-3;/h9-13,16,18H,6-8,14-15H2,1-5H3;1H/q+1;/p-1

> <INCHI_KEY>
CEJGGHKJHDHLAZ-UHFFFAOYSA-M

> <FORMULA>
C19H32BrNO2

> <MOLECULAR_WEIGHT>
386.374

> <EXACT_MASS>
385.161642

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
36.553409507405036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl(methyl){2-[(3-methyl-2-phenylpentanoyl)oxy]ethyl}azanium bromide

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
0.045954681194921576

> <ALOGPS_LOGS>
-6.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-7.142750725179228

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
103.88969999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.94e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
valethamate bromide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002829

> <NAME>
Valethamate bromide

> <DRUG_DRUGBANK_ID>
DB13497

> <DRUG_NAME>
Valethamate

> <CAS_NUMBER>
90-22-2

> <UNII>
6XFR940M2A

$$$$