Mrv1572004191601142D          

 15 15  0  0  0  0            999 V2000
    3.0789    1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.9039    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
    0.0000    0.8250    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
   -0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    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  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  8  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004215

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOP(=S)(OCC)OC1=CN=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N2O3PS/c1-3-11-14(15,12-4-2)13-8-7-9-5-6-10-8/h5-7H,3-4H2,1-2H3

> <INCHI_KEY>
IRVDMKJLOCGUBJ-UHFFFAOYSA-N

> <FORMULA>
C8H13N2O3PS

> <MOLECULAR_WEIGHT>
248.24

> <EXACT_MASS>
248.038450459

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.245188043285385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-diethyl O-pyrazin-2-yl phosphorothioate

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
1.5343349636666666

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6480524267203273

> <JCHEM_POLAR_SURFACE_AREA>
53.47000000000001

> <JCHEM_REFRACTIVITY>
61.3642

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thionazin

> <JCHEM_VEBER_RULE>
0

> <NAME>
O,O-Diethyl O-pyrazinyl phosphorothioate

> <CAS>
297-97-2

> <SYNONYMS>
Thionazin

$$$$