Mrv1572004191602152D          

 16 16  0  0  0  0            999 V2000
    4.0954   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -2.3645    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
    1.4289   -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
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    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
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  1  1  0  0  0  0
 13  2  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
 16  3  1  0  0  0  0
 16 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008130

> <DATABASE_NAME>
chemdb

> <SMILES>
COP(=S)(OC)SCC1=NC(=N)NC(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N5O2PS2/c1-12-14(15,13-2)16-3-4-9-5(7)11-6(8)10-4/h3H2,1-2H3,(H4,7,8,9,10,11)

> <INCHI_KEY>
SUYHYHLFUHHVJQ-UHFFFAOYSA-N

> <FORMULA>
C6H12N5O2PS2

> <MOLECULAR_WEIGHT>
281.29

> <EXACT_MASS>
281.017003992

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
25.926984032721272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
O,O-dimethyl {[(4,6-diimino-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl)methyl]sulfanyl}phosphonothioate

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.32138763333333353

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.510101246177456

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.751163124045428

> <JCHEM_PKA_STRONGEST_BASIC>
5.666979919852352

> <JCHEM_POLAR_SURFACE_AREA>
102.58000000000001

> <JCHEM_REFRACTIVITY>
89.0261

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
O,O-dimethyl [(4,6-diimino-1,5-dihydro-1,3,5-triazin-2-yl)methyl]sulfanylphosphonothioate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Menazon

> <CAS>
78-57-9

$$$$