Mrv1718011051816122D          

 11  9  0  0  0  0            999 V2000
   -2.1436   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    0.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.0552    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1436    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415   -0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165    0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6853    1.8639    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  CHG  1   7   1
M  END
> <DATABASE_ID>
DBSALT002814

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H16NO2.ClH/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;

> <INCHI_KEY>
JUGOREOARAHOCO-UHFFFAOYSA-N

> <FORMULA>
C7H17ClNO2

> <MOLECULAR_WEIGHT>
182.67

> <EXACT_MASS>
182.0942329

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
16.691995989128777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[2-(acetyloxy)ethyl]trimethylazanium hydrochloride

> <ALOGPS_LOGP>
-2.91

> <JCHEM_LOGP>
-4.221143752471746

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0082411552327235

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
51.3455

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetylcholine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002814

> <NAME>
Acetylcholine chloride

> <DRUG_DRUGBANK_ID>
DB03128

> <DRUG_NAME>
Acetylcholine

> <CAS_NUMBER>
60-31-1

> <UNII>
AF73293C2R

$$$$