Mrv1652306031607352D          

 17 17  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
   -1.0164    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.7145    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
   -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
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Cl  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 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  4  1  4  0  0  0
 11  7  2  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 13  8  2  0  0  0  0
 14  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16  5  2  0  0  0  0
 17  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044028

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN=C1NC(NC(C)(C)C(O)=O)=NC(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H14ClN5O2/c1-4-11-7-12-6(10)13-8(14-7)15-9(2,3)5(16)17/h4H2,1-3H3,(H,16,17)(H2,11,12,13,14,15)

> <INCHI_KEY>
WYIJTMNAAMADHT-UHFFFAOYSA-N

> <FORMULA>
C9H14ClN5O2

> <MOLECULAR_WEIGHT>
259.69

> <EXACT_MASS>
259.0836024

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
25.35301056545503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[4-chloro-6-(ethylimino)-1,6-dihydro-1,3,5-triazin-2-yl]amino}-2-methylpropanoic acid

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
-0.1807647812119527

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.058510863851676

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.722423190074171

> <JCHEM_PKA_STRONGEST_BASIC>
5.48458563340809

> <JCHEM_POLAR_SURFACE_AREA>
98.44000000000001

> <JCHEM_REFRACTIVITY>
62.7692

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4-chloro-6-(ethylimino)-1H-1,3,5-triazin-2-yl]amino}-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cyanazine acid

> <CAS>
36576-43-9

$$$$