Mrv1572004251603042D          

 13 13  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
   -0.0000    2.4750    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
    2.1434   -0.4125    0.0000 N   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
    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
   -0.7145   -0.4125    0.0000 O   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
  8  3  1  4  0  0  0
  8  5  2  0  0  0  0
  9  4  1  4  0  0  0
  9  6  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM021370

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN=C1NC(O)=NC(N1)=NCC

> <INCHI_IDENTIFIER>
InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13)

> <INCHI_KEY>
YQIXRXMOJFQVBV-UHFFFAOYSA-N

> <FORMULA>
C7H13N5O

> <MOLECULAR_WEIGHT>
183.215

> <EXACT_MASS>
183.112010059

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
19.475796920592334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,6-bis(ethylimino)-1,4,5,6-tetrahydro-1,3,5-triazin-2-ol

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
0.45937554819256654

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.548204482567977

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.210022420707518

> <JCHEM_PKA_STRONGEST_BASIC>
5.371300300343866

> <JCHEM_POLAR_SURFACE_AREA>
81.37

> <JCHEM_REFRACTIVITY>
48.6543

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,6-bis(ethylimino)-1,5-dihydro-1,3,5-triazin-2-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Simazine-2-hydroxy

$$$$