Mrv1652306031605572D          

 12 12  0  0  0  0            999 V2000
   -0.0000    3.3000    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
   -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
  3  2  1  0  0  0  0
  7  4  2  0  0  0  0
  8  3  1  4  0  0  0
  8  5  2  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042554

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)N=C1NC(O)=NC(=N)N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12)

> <INCHI_KEY>
GCKLGRUZDXSATG-UHFFFAOYSA-N

> <FORMULA>
C6H11N5O

> <MOLECULAR_WEIGHT>
169.188

> <EXACT_MASS>
169.096359994

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.924585571864263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-imino-6-[(propan-2-yl)imino]-1,4,5,6-tetrahydro-1,3,5-triazin-2-ol

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
0.2245849836032811

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.530732908967986

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.187232599020201

> <JCHEM_PKA_STRONGEST_BASIC>
5.4902607331199915

> <JCHEM_POLAR_SURFACE_AREA>
92.86

> <JCHEM_REFRACTIVITY>
53.8427

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.00e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Atrazin-desethyl-2-hydroxy (=Prometon-Hydroxy-Desisopropyl)

> <CAS>
19988-24-0

$$$$