Mrv1652306031606492D          

 16 19  0  0  1  0            999 V2000
    3.6569    0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -0.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    1.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939    1.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -0.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927    1.2456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8437    0.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903    0.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5530    0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8887    0.1932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824   -1.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268   -0.9444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546    1.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1709   -0.5882    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8410    2.0572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  6  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  2  0  0  0  0
 15 13  2  0  0  0  0
  7 16  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM043324

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CCC3(CS(=O)(=O)N4OC34C1)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO3S/c1-8(2)7-3-4-9(8)6-15(12,13)11-10(9,5-7)14-11/h7H,3-6H2,1-2H3/t7-,9?,10?,11?/m1/s1

> <INCHI_KEY>
GBBJBUGPGFNISJ-PZAWXBCYSA-N

> <FORMULA>
C10H15NO3S

> <MOLECULAR_WEIGHT>
229.29

> <EXACT_MASS>
229.077264521

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
22.57963804206461

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8R)-11,11-dimethyl-5-oxa-3lambda6-thia-4-azatetracyclo[6.2.1.0^{1,6}.0^{4,6}]undecane-3,3-dione

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.0614271886666662

> <ALOGPS_LOGS>
-1.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.053521578370832

> <JCHEM_POLAR_SURFACE_AREA>
49.68

> <JCHEM_REFRACTIVITY>
53.21710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8R)-11,11-dimethyl-5-oxa-3lambda6-thia-4-azatetracyclo[6.2.1.0^{1,6}.0^{4,6}]undecane-3,3-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
11,11-dimethyl-5-oxa-3-thia-4-azatetracyclo[6.2.1.01,6.04,6]undecane-3,3-dione

> <CAS>
104372-31-8

$$$$