Mrv1652306031606592D          

 16 18  0  0  0  0            999 V2000
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 S   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
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  8  3  2  0  0  0  0
  8  7  1  0  0  0  0
  9  4  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 14  5  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16  6  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043510

> <DATABASE_NAME>
chemdb

> <SMILES>
O=S1CCON=C1C1=CC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C11H9NO2S2/c13-16-6-5-14-12-11(16)10-7-8-3-1-2-4-9(8)15-10/h1-4,7H,5-6H2

> <INCHI_KEY>
NRAYWXLNSHEHQO-UHFFFAOYSA-N

> <FORMULA>
C11H9NO2S2

> <MOLECULAR_WEIGHT>
251.32

> <EXACT_MASS>
251.007470882

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
25.1068034904133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(1-benzothiophen-2-yl)-5,6-dihydro-1,4lambda4,2-oxathiazin-4-one

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.044377683333334

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.0324898469722628

> <JCHEM_POLAR_SURFACE_AREA>
38.66

> <JCHEM_REFRACTIVITY>
65.5235

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(1-benzothiophen-2-yl)-5,6-dihydro-1,4lambda4,2-oxathiazin-4-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
3-benzo(b)thien-2-yl-5,6-dihydro-1,4,2-oxathiazine,4-oxide

> <CAS>
163269-30-5

$$$$