204
  Mrv0541 02241213042D          

 13 13  0  0  0  0            999 V2000
    1.4823    1.9205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823    1.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678    0.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678   -0.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4823   -0.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534   -0.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534   -1.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6611   -1.7920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756   -1.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0900   -1.7920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756   -0.5545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6611   -0.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6611    0.6830    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06906

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1=C(O)N=C(N)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H9N3O3/c1-2-13-6(12)4-3-9-7(8)10-5(4)11/h3H,2H2,1H3,(H3,8,9,10,11)

> <INCHI_KEY>
InChIKey=HRRHGLKNOJHIGY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.323558424991948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
183.064391169

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H9N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
1.2007726509999999

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MASS>
183.1647

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.926140869052528

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.600257607444721

> <JCHEM_PKA_STRONGEST_BASIC>
0.9128379609136865

> <JCHEM_POLAR_SURFACE_AREA>
98.33

> <JCHEM_REFRACTIVITY>
46.437

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-amino-4-hydroxypyrimidine-5-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06906

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-AMINO-4-HYDROXYPYRIMIDINE-5-CARBOXYLIC ACID ETHYL ESTER

$$$$