Mrv2304 12152317362D          

 12 13  0  0  0  0            999 V2000
    4.4700    0.7604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0490    0.9096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163    0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301   -0.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953    0.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8764   -0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090   -0.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5562    1.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1374    0.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0512   -0.5449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2975   -0.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8911    0.6110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  4 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03758

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(=O)OCC2=C1N=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N2O2/c1-10-7-6(3-2-4-9-7)5-12-8(10)11/h2-4H,5H2,1H3

> <INCHI_KEY>
DATWPOFGEWIKFI-UHFFFAOYSA-N

> <FORMULA>
C8H8N2O2

> <MOLECULAR_WEIGHT>
164.164

> <EXACT_MASS>
164.058577506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9866227669504629

> <JCHEM_AVERAGE_POLARIZABILITY>
15.85235192658934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-1H,2H,4H-pyrido[2,3-d][1,3]oxazin-2-one

> <JCHEM_LOGP>
0.8223257923333338

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.8677838245259122

> <JCHEM_POLAR_SURFACE_AREA>
42.43000000000001

> <JCHEM_REFRACTIVITY>
42.371700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-4H-pyrido[2,3-d][1,3]oxazin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03758

> <NAME>
BAL8728

$$$$