Mrv1909 01012023442D          

 20 22  0  0  0  0            999 V2000
   -3.1759   -1.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346   -1.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714   -1.6362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233   -1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6187   -1.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0764   -1.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3740   -0.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175   -0.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -0.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696   -0.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8228    0.6969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1109    1.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162    1.9391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    0.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3180    1.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351    0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7470    1.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    0.7242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    1.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4693   -0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6 10  1  0  0  0  0
 10  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  1  2  1  0  0  0  0
 11 12  1  0  0  0  0
  1  3  1  0  0  0  0
 12 13  2  0  0  0  0
  2  4  1  0  0  0  0
 12 14  1  0  0  0  0
  3  5  1  0  0  0  0
 14 15  1  0  0  0  0
  4  6  1  0  0  0  0
 15 16  1  0  0  0  0
  5  6  1  0  0  0  0
 16 17  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
  3  7  1  0  0  0  0
 18 19  1  0  0  0  0
  2  9  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13288

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H28N2O2/c1-18(2)3-4-20-11-15(19)17-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14H,3-11H2,1-2H3,(H,17,19)

> <INCHI_KEY>
UXQDWARBDDDTKG-UHFFFAOYSA-N

> <FORMULA>
C16H28N2O2

> <MOLECULAR_WEIGHT>
280.412

> <EXACT_MASS>
280.21507815

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9736872973573865

> <JCHEM_AVERAGE_POLARIZABILITY>
33.09888731558556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(adamantan-1-yl)-2-[2-(dimethylamino)ethoxy]acetamide

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
1.1293171313333334

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.413448514807158

> <JCHEM_PKA_STRONGEST_BASIC>
8.568253988381217

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
79.4519

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meladrazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13288

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Tromantadine

> <SYNONYMS>
Tromantadina; Tromantadine; Tromantadinum

$$$$