ZZ2
  Mrv0541 02241214192D          

 13 13  0  0  0  0            999 V2000
   -2.5783    0.6405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638    0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493    0.6405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348    0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348   -0.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493   -1.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493   -1.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -0.5970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796    0.6405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086    0.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    0.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375    0.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08786

> <DATABASE_NAME>
drugbank

> <SMILES>
COCCOC1=NC(N)=NC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N3O2/c1-6-5-7(11-8(9)10-6)13-4-3-12-2/h5H,3-4H2,1-2H3,(H2,9,10,11)

> <INCHI_KEY>
VCJHOFUOIQHNBC-UHFFFAOYSA-N

> <FORMULA>
C8H13N3O2

> <MOLECULAR_WEIGHT>
183.2077

> <EXACT_MASS>
183.100776675

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.32179473771842065

> <JCHEM_AVERAGE_POLARIZABILITY>
19.56501392145115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.42077644899999966

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.337195887478362

> <JCHEM_PKA_STRONGEST_BASIC>
5.72447606032889

> <JCHEM_POLAR_SURFACE_AREA>
70.26

> <JCHEM_REFRACTIVITY>
49.78040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08786

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine

$$$$