Mrv1909 11192022472D          

 13 13  0  0  0  0            999 V2000
   -1.4289   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520    0.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8520    0.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8526    0.8705    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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003057

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(=O)OC1CN2CCC1CC2

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO2.ClH/c1-7(11)12-9-6-10-4-2-8(9)3-5-10;/h8-9H,2-6H2,1H3;1H

> <INCHI_KEY>
LWWSARSTZGNKGV-UHFFFAOYSA-N

> <FORMULA>
C9H16ClNO2

> <MOLECULAR_WEIGHT>
205.68

> <EXACT_MASS>
205.0869565

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999993313503

> <JCHEM_AVERAGE_POLARIZABILITY>
18.19181281451842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-azabicyclo[2.2.2]octan-3-yl acetate hydrochloride

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
0.2981973440000001

> <ALOGPS_LOGS>
0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.174801355795546

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
45.383100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aceclidine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT003057

> <NAME>
Aceclidine hydrochloride

> <DRUG_DRUGBANK_ID>
DB13262

> <DRUG_NAME>
Aceclidine

> <CAS_NUMBER>
6109-70-2

> <UNII>
3B22O325Q6

$$$$