Mrv1652306031609352D          

 22 22  0  0  0  0            999 V2000
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1927   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0177   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  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  1  20   1
M  END
> <DATABASE_ID>
DB13497

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H32NO2/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/q+1

> <INCHI_KEY>
UPPMZCXMQRVMME-UHFFFAOYSA-N

> <FORMULA>
C19H32NO2

> <MOLECULAR_WEIGHT>
306.469

> <EXACT_MASS>
306.242755695

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
36.553409507405036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.045954681194921576

> <ALOGPS_LOGS>
-6.72

> <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>
6.57e-05 g/l

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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13497

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Valethamate

> <SALTS>
Valethamate bromide

$$$$