Mrv1572004191602152D          

 21 23  0  0  0  0            999 V2000
    2.6420    4.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986    2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    2.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986    3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    4.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306    5.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    2.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    3.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6306    4.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8056    5.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0709    3.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9275    3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8056    4.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3931    4.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565    3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4999    3.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536    3.6366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420    3.9721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565    2.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854    3.5596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5861    4.7926    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18  1  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19 15  2  0  0  0  0
 20 11  1  0  0  0  0
 20 16  1  0  0  0  0
 21 14  1  0  0  0  0
 21 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008137

> <DATABASE_NAME>
chemdb

> <SMILES>
CN(C(=O)COC1=NC2=CC=CC=C2S1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2O2S/c1-18(12-7-3-2-4-8-12)15(19)11-20-16-17-13-9-5-6-10-14(13)21-16/h2-10H,11H2,1H3

> <INCHI_KEY>
XIGAUIHYSDTJHW-UHFFFAOYSA-N

> <FORMULA>
C16H14N2O2S

> <MOLECULAR_WEIGHT>
298.36

> <EXACT_MASS>
298.077598873

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
30.87281813114695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1,3-benzothiazol-2-yloxy)-N-methyl-N-phenylacetamide

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.4164017793333334

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.61464346716258

> <JCHEM_PKA_STRONGEST_BASIC>
-0.14579298175546562

> <JCHEM_POLAR_SURFACE_AREA>
42.43000000000001

> <JCHEM_REFRACTIVITY>
80.54299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mefenacet

> <JCHEM_VEBER_RULE>
0

> <NAME>
Mefenacet

> <CAS>
73250-68-7

$$$$