Mrv1909 02082020012D          

 14 14  0  0  0  0            999 V2000
   -0.7109   -0.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017   -1.2308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109    0.0156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4402   -1.2299    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205   -0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489   -0.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165    0.0052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -1.2413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0037    1.2413    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8679   -1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1528    0.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480   -0.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679   -1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
  6  8  2  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>
MXWJVTOOROXGIU-UHFFFAOYSA-N

> <FORMULA>
C8H14ClN5

> <MOLECULAR_WEIGHT>
215.683

> <EXACT_MASS>
215.09377318

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0010193411162546994

> <JCHEM_AVERAGE_POLARIZABILITY>
22.58198260263649

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-N2-ethyl-N4-(propan-2-yl)-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.197601595

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.840321992089635

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.479063900877549

> <JCHEM_PKA_STRONGEST_BASIC>
4.202949117144095

> <JCHEM_POLAR_SURFACE_AREA>
62.730000000000004

> <JCHEM_REFRACTIVITY>
62.215799999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07392

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Atrazine

$$$$