Mrv0541 06101408252D          

 19 21  0  0  0  0            999 V2000
    6.6320    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2195    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    1.3099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 13  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  1  0  0  0  0
 16 14  2  0  0  0  0
 17  9  1  0  0  0  0
 17 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 14  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045987

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=NCC2(CCN(CCC3=CC=CC=C3)CC2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20N2O2/c18-14-16-12-15(19-14)7-10-17(11-8-15)9-6-13-4-2-1-3-5-13/h1-5H,6-12H2,(H,16,18)

> <INCHI_KEY>
FVNFBBAOMBJTST-UHFFFAOYSA-N

> <FORMULA>
C15H20N2O2

> <MOLECULAR_WEIGHT>
260.3315

> <EXACT_MASS>
260.152477894

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.175618136790398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]dec-2-en-2-ol

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
0.9844113190788227

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.985248410758006

> <JCHEM_PKA_STRONGEST_BASIC>
9.372154961017833

> <JCHEM_POLAR_SURFACE_AREA>
45.06

> <JCHEM_REFRACTIVITY>
74.51610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pneumorel

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fenspiride

$$$$