ATZ
  Mrv0541 02241213242D          

 14 14  0  0  0  0            999 V2000
    0.7390    0.4778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390   -0.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534   -0.7598    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -0.7598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902   -0.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902    0.4778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244    0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046   -0.7598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046   -1.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244    1.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390    2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390    2.9530    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 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07392

> <DATABASE_NAME>
drugbank

> <SMILES>
CCNC1=NC(NC(C)C)=NC(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)

> <INCHI_KEY>
InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
22.59277864311814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
215.09377318

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H14ClN5

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.197601595

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
215.683

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.840321989945096

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.479063901739309

> <JCHEM_PKA_STRONGEST_BASIC>
3.2029491184267633

> <JCHEM_POLAR_SURFACE_AREA>
62.730000000000004

> <JCHEM_REFRACTIVITY>
62.2158

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atrazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07392

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO -1,3,5-TRIAZINE

$$$$