Mrv1572004251604432D          

 22 23  0  0  0  0            999 V2000
   -2.0625   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  2  0  0  0  0
 17  4  1  0  0  0  0
 18  5  1  0  0  0  0
 19 12  1  0  0  0  0
 19 14  1  0  0  0  0
 20 10  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008291

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(C)=C(Br)C(=O)O2

> <INCHI_IDENTIFIER>
InChI=1S/C14H16BrO5PS/c1-4-17-21(22,18-5-2)20-10-6-7-11-9(3)13(15)14(16)19-12(11)8-10/h6-8H,4-5H2,1-3H3

> <INCHI_KEY>
KJARRUUHFXDFIH-UHFFFAOYSA-N

> <FORMULA>
C14H16BrO5PS

> <MOLECULAR_WEIGHT>
407.21

> <EXACT_MASS>
405.963945

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
35.82435752981171

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O-3-bromo-4-methyl-2-oxo-2H-chromen-7-yl O,O-diethyl phosphorothioate

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
4.310224291000001

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.259070075157428

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
92.74640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O-3-bromo-4-methyl-2-oxochromen-7-yl O,O-diethyl phosphorothioate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cekafix

> <CAS>
121227-99-4

$$$$