Mrv1572004191602122D          

 15 16  0  0  0  0            999 V2000
   -0.9851   -1.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0768   -0.1006    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
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    2.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    2.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    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
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 14  7  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  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
M  END
> <DATABASE_ID>
CHEM008031

> <DATABASE_NAME>
chemdb

> <SMILES>
C=CCOC1=NS(=O)(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO3S/c1-2-7-14-10-8-5-3-4-6-9(8)15(12,13)11-10/h2-6H,1,7H2

> <INCHI_KEY>
WHHIPMZEDGBUCC-UHFFFAOYSA-N

> <FORMULA>
C10H9NO3S

> <MOLECULAR_WEIGHT>
223.25

> <EXACT_MASS>
223.030314328

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
21.533552354997642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(prop-2-en-1-yloxy)-1λ⁶,2-benzothiazole-1,1-dione

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
1.6603915306666663

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.13940400850903523

> <JCHEM_POLAR_SURFACE_AREA>
55.730000000000004

> <JCHEM_REFRACTIVITY>
56.62990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
probenazole

> <JCHEM_VEBER_RULE>
0

> <NAME>
Probenazole

> <CAS>
27605-76-1

$$$$