989
  Mrv0541 02231215092D          

 18 18  0  0  1  0            999 V2000
    3.0791   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.8563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  5  3  1  6  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00989

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(C)C(=O)OC1=CC=CC(=C1)[C@H](C)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O2/c1-6-16(5)14(17)18-13-9-7-8-12(10-13)11(2)15(3)4/h7-11H,6H2,1-5H3/t11-/m0/s1

> <INCHI_KEY>
InChIKey=XSVMFMHYUFZWBK-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.533663159624247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
250.168127958

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H22N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1S)-1-(dimethylamino)ethyl]phenyl N-ethyl-N-methylcarbamate

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.4090931343333333

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MASS>
250.3367

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.885242787893237

> <JCHEM_POLAR_SURFACE_AREA>
32.78

> <JCHEM_REFRACTIVITY>
73.37060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rivastigmine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00989

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Rivastigmine

$$$$