Mrv1572004221604562D          

 20 21  0  0  0  0            999 V2000
    3.6735    0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610    1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2610   -0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360   -0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765   -1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2765    0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860   -0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515   -1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4515    0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -0.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0235    0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586    0.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6890   -0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9586   -0.7230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390   -0.3105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260    0.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740    0.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6770    0.0000    0.0000 Cl  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>
CHEM018538

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H20N2O2.ClH/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);1H

> <INCHI_KEY>
FIKFLLIUPUVONI-UHFFFAOYSA-N

> <FORMULA>
C15H21ClN2O2

> <MOLECULAR_WEIGHT>
296.8

> <EXACT_MASS>
296.1291556

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
29.175618136790405

> <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 hydrochloride

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
-0.33999819736486103

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.067845458172734

> <JCHEM_PKA_STRONGEST_BASIC>
9.34635467419275

> <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 hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fenspiride hydrochloride

> <CAS>
5053-08-7

$$$$