Mrv1572004191602142D          

 20 21  0  0  0  0            999 V2000
    1.1383   -0.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066   -1.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8919   -0.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1530   -1.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5594   -0.0649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0667   -0.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -0.4005    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.9775   -1.1542    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  2  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17 12  1  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
 19 15  1  0  0  0  0
 19 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008098

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOP(=S)(OCC)OC1=NOC(=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16NO4PS/c1-3-15-19(20,16-4-2)18-13-10-12(17-14-13)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3

> <INCHI_KEY>
SDMSCIWHRZJSRN-UHFFFAOYSA-N

> <FORMULA>
C13H16NO4PS

> <MOLECULAR_WEIGHT>
313.31

> <EXACT_MASS>
313.053766171

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
31.128186482025058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-diethyl O-5-phenyl-1,2-oxazol-3-yl phosphorothioate

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
3.9014517029999993

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.356945494364542

> <JCHEM_POLAR_SURFACE_AREA>
53.72

> <JCHEM_REFRACTIVITY>
82.13370000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoxathion

> <JCHEM_VEBER_RULE>
0

> <NAME>
Isoxathion

> <CAS>
18854-01-8

> <SYNONYMS>
O,O-diethyl O-5-phenyl-1,2-oxazol-3-yl phosphorothioate; O,O-diethyl O-5-phenylisoxazol-3-ylphosphorothioate

> <TYPES>
Human Neurotoxin

$$$$