Mrv1572004221605102D          

 19 20  0  0  0  0            999 V2000
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  8  3  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  2  0  0  0  0
 16  7  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 18  1  1  0  0  0  0
 18 10  1  0  0  0  0
 19  2  1  0  0  0  0
 19 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018824

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(OC)C=C(CC2=CNC(=N)NC2=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)

> <INCHI_KEY>
LDBTVAXGKYIFHO-UHFFFAOYSA-N

> <FORMULA>
C13H16N4O2

> <MOLECULAR_WEIGHT>
260.297

> <EXACT_MASS>
260.127325771

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.036282329185244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-diimine

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
1.0508126223333334

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.57237448078111

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.136433033498854

> <JCHEM_PKA_STRONGEST_BASIC>
6.305249768087322

> <JCHEM_POLAR_SURFACE_AREA>
90.22000000000001

> <JCHEM_REFRACTIVITY>
92.89280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diaveridine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Diaveridine

> <CAS>
5355-16-8

$$$$