Mrv0541 02241216442D          

 12 12  0  0  0  0            999 V2000
   -0.3927   -0.6553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937   -0.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3937    0.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    1.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923    0.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0923   -0.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798   -0.6553    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1803   -0.6553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803   -1.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798   -1.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    1.9675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019   -1.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011269

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)NC1=NC(N)=NC(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)

> <INCHI_KEY>
DFWFIQKMSFGDCQ-UHFFFAOYSA-N

> <FORMULA>
C6H10ClN5

> <MOLECULAR_WEIGHT>
187.63

> <EXACT_MASS>
187.062473052

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.294466691739903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-N2-(propan-2-yl)-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
1.5390895590000002

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.30261991581657

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.584420013962507

> <JCHEM_PKA_STRONGEST_BASIC>
3.3788663987639214

> <JCHEM_POLAR_SURFACE_AREA>
76.72

> <JCHEM_REFRACTIVITY>
51.973800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desethylatrazine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011269

> <GENERIC_NAME>
6-Chloro-N-(1-methylethyl)-1,3,5-triazine-2,4-diamine

$$$$