Mrv1572004191602112D          

 16 16  0  0  0  0            999 V2000
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.7605    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
    2.8579   -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
    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
   -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 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    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  4  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  1  0  0  0  0
 16  5  1  0  0  0  0
 16  9  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063617

> <DATABASE_NAME>
bmdb

> <SMILES>
CCN=C1N=C(NC(C)(C)C)NC(OC)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)

> <INCHI_KEY>
BCQMBFHBDZVHKU-UHFFFAOYSA-N

> <FORMULA>
C10H19N5O

> <MOLECULAR_WEIGHT>
225.296

> <EXACT_MASS>
225.158960252

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.140717424885427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-tert-butyl-4-(ethylimino)-6-methoxy-1,4-dihydro-1,3,5-triazin-2-amine

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.0402954193878844

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.65423921045468

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.258814193932341

> <JCHEM_PKA_STRONGEST_BASIC>
6.9151395797689

> <JCHEM_POLAR_SURFACE_AREA>
70.37

> <JCHEM_REFRACTIVITY>
62.4625

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-tert-butyl-4-(ethylimino)-6-methoxy-1H-1,3,5-triazin-2-amine

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063617

> <GENERIC_NAME>
terbumeton

$$$$