Mrv1652306031606462D          

 14 16  0  0  0  0            999 V2000
    1.0395   -0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0252   -0.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    0.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3582   -0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    1.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189   -0.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821    1.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8099    1.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8394    0.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3897    0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.9159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147   -0.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749    0.1301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7507    0.0946    0.0000 S   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  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  7  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 14  6  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043261

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1(C)C2CCC11CS(=O)(=O)N=C1C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO2S/c1-9(2)7-3-4-10(9)6-14(12,13)11-8(10)5-7/h7H,3-6H2,1-2H3

> <INCHI_KEY>
ZAHOEBNYVSWBBW-UHFFFAOYSA-N

> <FORMULA>
C10H15NO2S

> <MOLECULAR_WEIGHT>
213.3

> <EXACT_MASS>
213.082349901

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.945831972998864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10,10-dimethyl-3lambda6-thia-4-azatricyclo[5.2.1.0^{1,5}]dec-4-ene-3,3-dione

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
0.9871860279999995

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.6665376029725858

> <JCHEM_POLAR_SURFACE_AREA>
46.5

> <JCHEM_REFRACTIVITY>
53.153200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10,10-dimethyl-3lambda6-thia-4-azatricyclo[5.2.1.0^{1,5}]dec-4-ene-3,3-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
(1R,7S)-10,10-Dimethyl-3-thia-4-azatricyclo[5.2.1.0(1,5)]dec-4-ene 3,3-dioxide

> <CAS>
107869-45-4

$$$$