CEB
  Mrv0541 02241213302D          

 17 17  0  0  0  0            999 V2000
    0.7542    0.6091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4686   -0.6284    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0397   -0.6284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6748   -0.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6748    0.6091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    1.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892   -0.6284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892   -1.4534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3892   -2.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892   -3.1034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5642   -1.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517   -2.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2142   -1.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0397    1.8466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542    2.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542    3.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  7 15  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  6  0  0  0
 10 11  3  0  0  0  0
 12 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07551

> <DATABASE_NAME>
drugbank

> <SMILES>
CCNC1=NC(N[C@@](C)(CC)C#N)=NC(Cl)=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>
InChIKey=IUCVBFHDSFSEIK-JTQLQIEISA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.024904439346233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
254.104672217

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15ClN6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-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_MASS>
254.719

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.691303571113856

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.398682884479658

> <JCHEM_PKA_STRONGEST_BASIC>
-0.43401138399422245

> <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>
(2S)-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>
2-CHLORO-4-ETHYLAMINO-6-(S(-)-2'-CYANO-4-BUTYLAMINO)-1,3,5-TRIAZINE

$$$$