Mrv1652306031609342D          

 28 32  0  0  0  0            999 V2000
    8.3537    1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3717   -2.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341   -0.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -0.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8804    0.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7478    0.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1222   -1.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6476    0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3253   -0.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0701   -1.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4148   -0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8894   -1.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0091   -0.0877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3029   -1.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7164   -1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1820   -0.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6566   -1.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5955   -0.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8283    0.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2418    0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4836   -1.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1299   -0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7685   -0.7158    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.7775   -2.6514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7074    0.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1209    1.0318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6045   -2.2326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9435   -1.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 13  6  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 14  2  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  2  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 13  2  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 22 13  1  0  0  0  0
 22 21  2  0  0  0  0
 23  7  1  0  0  0  0
 23  8  1  0  0  0  0
 23 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 17  2  0  0  0  0
 25 19  2  0  0  0  0
 26  1  1  0  0  0  0
 26 20  1  0  0  0  0
 27  2  1  0  0  0  0
 27 21  1  0  0  0  0
 28  9  1  0  0  0  0
 28 22  1  0  0  0  0
M  CHG  1  23   1
M  END
> <DATABASE_ID>
CHEM045675

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C2OC=CC2=C(OC)C2=C1CC1=C(C[N+]3(CCCCC3)CC1=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24NO5/c1-26-20-13-6-9-28-22(13)21(27-2)15-10-14-16(19(25)18(15)20)11-23(12-17(14)24)7-4-3-5-8-23/h6,9H,3-5,7-8,10-12H2,1-2H3/q+1

> <INCHI_KEY>
ZXIDLENYHWELSU-UHFFFAOYSA-N

> <FORMULA>
C22H24NO5

> <MOLECULAR_WEIGHT>
382.435

> <EXACT_MASS>
382.164899297

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
41.320403200074864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11',17'-dimethoxy-2',7'-dioxo-13'-oxa-1lambda5-spiro[piperidine-1,5'-tetracyclo[8.7.0.0^{3,8}.0^{12,16}]heptadecane]-1'(10'),3'(8'),11',14',16'-pentaen-1-ylium

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
-1.8997071744717449

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.379481934624742

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9075508575127476

> <JCHEM_POLAR_SURFACE_AREA>
65.74000000000001

> <JCHEM_REFRACTIVITY>
116.09289999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11',17'-dimethoxy-2',7'-dioxo-13'-oxa-1lambda5-spiro[piperidine-1,5'-tetracyclo[8.7.0.0^{3,8}.0^{12,16}]heptadecane]-1'(10'),3'(8'),11',14',16'-pentaen-1-ylium

> <JCHEM_VEBER_RULE>
0

> <NAME>
azaspirium

$$$$