Mrv1652306031606252D          

 17 20  0  0  0  0            999 V2000
    3.9623   -1.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5475   -1.0380    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
    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
    3.2492   -2.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0382   -2.9636    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
    3.6235   -3.5450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420   -3.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  9  3  1  0  0  0  0
 14  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 14  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  1  1  0  0  0  0
 13 12  1  0  0  0  0
 10  5  1  0  0  0  0
  9  4  1  0  0  0  0
 14  8  1  0  0  0  0
 15  2  1  0  0  0  0
 15 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  2  0  0  0  0
 17 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042921

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C1CCN1C12CC3CC(CC(C3)C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H21NO2/c16-13(17)12-1-2-15(12)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-12H,1-8H2,(H,16,17)

> <INCHI_KEY>
VPBLOJFGPORKQA-UHFFFAOYSA-N

> <FORMULA>
C14H21NO2

> <MOLECULAR_WEIGHT>
235.327

> <EXACT_MASS>
235.15722892

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
25.99371237108638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(adamantan-1-yl)azetidine-2-carboxylic acid

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
-0.8708753911800157

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7631214129409463

> <JCHEM_PKA_STRONGEST_BASIC>
11.048098695230358

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
64.33120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carmantadine

> <JCHEM_VEBER_RULE>
0

> <NAME>
carmantadine

> <CAS>
38081-67-3

$$$$