Mrv1572004221604402D          

 28 32  0  0  0  0            999 V2000
    1.5494    3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -3.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    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
    4.9820   -0.3020    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
    1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9820   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -1.7309    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
    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
    0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -1.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445   -1.0164    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
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19  8  2  0  0  0  0
 20  9  2  0  0  0  0
 20 19  1  0  0  0  0
 22 10  1  0  0  0  0
 22 11  1  0  0  0  0
 22 21  1  0  0  0  0
 23 16  1  0  0  0  0
 23 21  2  0  0  0  0
 24 12  1  0  0  0  0
 24 13  1  0  0  0  0
 24 14  1  0  0  0  0
 25 16  1  0  0  0  0
 25 17  1  0  0  0  0
 25 22  1  0  0  0  0
 26 21  1  0  0  0  0
 27 15  1  0  0  0  0
 27 19  1  0  0  0  0
 28 18  1  0  0  0  0
 28 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018196

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=NCN(C2=CC=CC=C2)C11CCN(CC2COC3=CC=CC=C3O2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N3O3/c26-21-22(25(16-23-21)17-6-2-1-3-7-17)10-12-24(13-11-22)14-18-15-27-19-8-4-5-9-20(19)28-18/h1-9,18H,10-16H2,(H,23,26)

> <INCHI_KEY>
JVGBTTIJPBFLTE-UHFFFAOYSA-N

> <FORMULA>
C22H25N3O3

> <MOLECULAR_WEIGHT>
379.46

> <EXACT_MASS>
379.189591677

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.97117306325965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-en-4-ol

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
0.6418717585182124

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.10792016730777

> <JCHEM_PKA_STRONGEST_BASIC>
8.384418514491085

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
106.85979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
spiroxatrine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Spiroxatrine

> <CAS>
1054-88-2

$$$$