Mrv0541 05061305092D          

 16 18  0  0  0  0            999 V2000
   -1.9683   -2.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3244   -2.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605   -0.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052   -0.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3896   -0.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5475   -1.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262   -2.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614   -1.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3018   -1.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9228   -1.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0655   -1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8140   -2.1055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8110    0.6126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0312   -0.5418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  9  1  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
 11  4  1  0  0  0  0
 11  7  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14  2  1  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15 12  2  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024330

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1CC2CCC1CC21CC(C)=CC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C13H19NO2/c1-9-5-12(15)16-13(6-9)7-11-4-3-10(13)8-14(11)2/h5,10-11H,3-4,6-8H2,1-2H3

> <INCHI_KEY>
YBQKKTNDAXVYGX-UHFFFAOYSA-N

> <FORMULA>
C13H19NO2

> <MOLECULAR_WEIGHT>
221.2955

> <EXACT_MASS>
221.141578857

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.53597898760312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4',5-dimethyl-3',6'-dihydro-5-azaspiro[bicyclo[2.2.2]octane-2,2'-pyran]-6'-one

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.5293393173333323

> <ALOGPS_LOGS>
-0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.119061843986326

> <JCHEM_PKA_STRONGEST_BASIC>
9.306573151653453

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
62.581100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4',5-dimethyl-3'H-5-azaspiro[bicyclo[2.2.2]octane-2,2'-pyran]-6'-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Dioscorine

> <CAS>
3329-91-7

$$$$