Mrv1572004191602152D          

 22 23  0  0  0  0            999 V2000
    6.3493    5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    5.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493    6.4895    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
    3.5724    1.2375    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    6.6000    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 10  2  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 13  2  0  0  0  0
 16 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  2  0  0  0  0
 18  3  1  0  0  0  0
 19  4  1  0  0  0  0
 20 13  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008127

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOP(=S)(OCC)OC1=NN(C(=O)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N2O4PS/c1-3-18-21(22,19-4-2)20-13-10-11-14(17)16(15-13)12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3

> <INCHI_KEY>
CXJSOEPQXUCJSA-UHFFFAOYSA-N

> <FORMULA>
C14H17N2O4PS

> <MOLECULAR_WEIGHT>
340.33

> <EXACT_MASS>
340.064665207

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
33.250679961549494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-diethyl O-6-oxo-1-phenyl-1,6-dihydropyridazin-3-yl phosphorothioate

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
3.192819835333333

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.714121100768958

> <JCHEM_POLAR_SURFACE_AREA>
60.360000000000014

> <JCHEM_REFRACTIVITY>
89.17300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyridaphenthion

> <JCHEM_VEBER_RULE>
0

> <NAME>
Pyridaphenthion

> <CAS>
119-12-0

$$$$