Mrv1718010311712362D          

 17 17  0  0  0  0            999 V2000
    0.3572    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.8562    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.8562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  2  0  0  0  0
  5  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  2  2  0  0  0  0
  2 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
 15  6  1  0  0  0  0
 15  7  1  0  0  0  0
  7  8  1  0  0  0  0
 15  9  1  6  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
> <DATABASE_ID>
DB07551

> <DATABASE_NAME>
drugbank

> <SMILES>
CCNC1=NC(Cl)=NC(NC(C)(CC)C#N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15ClN6/c1-4-10(3,6-12)17-9-15-7(11)14-8(16-9)13-5-2/h4-5H2,1-3H3,(H2,13,14,15,16,17)/t10-/m0/s1

> <INCHI_KEY>
IUCVBFHDSFSEIK-JTQLQIEISA-N

> <FORMULA>
C10H15ClN6

> <MOLECULAR_WEIGHT>
254.719

> <EXACT_MASS>
254.104672217

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
26.00266512580952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.484203314

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.691303571116542

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.3986828844777

> <JCHEM_PKA_STRONGEST_BASIC>
0.5659886160050501

> <JCHEM_POLAR_SURFACE_AREA>
86.52000000000001

> <JCHEM_REFRACTIVITY>
71.8435

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07551

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-{[4-chloro-6-(ethylamino)-1,3,5-triazin-2-yl]amino}-2-methylbutanenitrile

$$$$