Mrv1572004221606132D          

 31 33  0  0  0  0            999 V2000
    4.6883    0.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2758   -0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4187   -0.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4187   -0.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2758    0.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508   -0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341    0.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341   -1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2617    0.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742   -0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367   -1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367    0.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9758    0.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    1.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008    0.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4508    0.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383    0.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117   -1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9117    0.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1492   -0.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5633    0.1924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992   -0.5221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992   -1.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992    0.9068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383    1.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133    0.1924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4562    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1062   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 10  9  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  5  2  0  0  0  0
 17  6  2  0  0  0  0
 17 16  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20  7  1  0  0  0  0
 20  8  1  0  0  0  0
 20 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21  9  1  0  0  0  0
 21 13  1  0  0  0  0
 22 10  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 18  2  0  0  0  0
 24 19  2  0  0  0  0
 25 14  1  0  0  0  0
 25 16  1  0  0  0  0
 26 15  1  0  0  0  0
 26 17  1  0  0  0  0
 31 27  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  2  0  0  0  0
 31 30  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019909

> <DATABASE_NAME>
chemdb

> <SMILES>
CS(O)(=O)=O.O=C1CC2(CCCC2)CC(=O)N1CCNCC1COC2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2O4.CH4O3S/c23-18-11-20(7-3-4-8-20)12-19(24)22(18)10-9-21-13-15-14-25-16-5-1-2-6-17(16)26-15;1-5(2,3)4/h1-2,5-6,15,21H,3-4,7-14H2;1H3,(H,2,3,4)

> <INCHI_KEY>
JXBLEDCYKVWLJI-UHFFFAOYSA-N

> <FORMULA>
C21H30N2O7S

> <MOLECULAR_WEIGHT>
454.54

> <EXACT_MASS>
454.177372488

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
39.370223853856174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(2-{[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]amino}ethyl)-8-azaspiro[4.5]decane-7,9-dione; methanesulfonic acid

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.6974678663333334

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.583140977140824

> <JCHEM_POLAR_SURFACE_AREA>
67.87

> <JCHEM_REFRACTIVITY>
95.64359999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
binospirone; methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Binospirone mesylate

> <CAS>
124756-23-6

$$$$