Mrv1652306031607242D          

 20 22  0  0  0  0            999 V2000
    6.0915   -5.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4569   -3.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778   -4.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617   -3.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8480   -2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0505   -2.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344   -1.4529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8754   -4.4743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4690   -2.8343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0641   -3.2562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
 12  5  1  0  0  0  0
 16  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 16  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 13  7  1  0  0  0  0
 12  6  1  0  0  0  0
 16 10  1  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  4  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 19 15  1  0  0  0  0
 20  4  1  0  0  0  0
 20 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043886

> <DATABASE_NAME>
chemdb

> <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>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
32.96884453276733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
-0.7839533007086867

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9543904297987806

> <JCHEM_PKA_STRONGEST_BASIC>
8.87013877830764

> <JCHEM_POLAR_SURFACE_AREA>
45.06

> <JCHEM_REFRACTIVITY>
79.97359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tromantadine

> <JCHEM_VEBER_RULE>
0

> <NAME>
tromantadine

> <CAS>
53783-83-8

$$$$