Mrv1572004221603192D          

 12 10  0  0  0  0            999 V2000
    0.4875   -0.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7250    1.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5750   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8770   -0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4480   -0.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    0.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0750    0.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125    0.8444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1625   -0.5846    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7250    0.1299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    0.8444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0821    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
M  CHG  2   9   1  12  -1
M  END
> <DATABASE_ID>
DBSALT001175

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].CC(C[N+](C)(C)C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H18NO2.ClH/c1-7(11-8(2)10)6-9(3,4)5;/h7H,6H2,1-5H3;1H/q+1;/p-1

> <INCHI_KEY>
JHPHVAVFUYTVCL-UHFFFAOYSA-M

> <FORMULA>
C8H18ClNO2

> <MOLECULAR_WEIGHT>
195.69

> <EXACT_MASS>
195.1026065

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
18.507943502005354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(acetyloxy)propyl]trimethylazanium chloride

> <ALOGPS_LOGP>
-3.04

> <JCHEM_LOGP>
-3.8045687278050786

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-7.01646588835884

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
55.764300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methacholine chloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001175

> <NAME>
Methacholine chloride

> <DRUG_DRUGBANK_ID>
DB06709

> <DRUG_NAME>
Methacholine

> <CAS_NUMBER>
62-51-1

> <UNII>
0W5ETF9M2K

$$$$