67266319
  -OEChem-12152312363D

 20 21  0     0  0  0  0  0  0999 V2000
    1.7312    1.4790    0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728   -0.1413    0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458   -0.7872   -0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2737   -1.4145    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682    0.9088   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3308   -0.4349   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3765    1.9666   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237    1.2560   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774    0.1567    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3644   -2.2134   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9982    0.2684    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733   -1.0444    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2690    2.5951   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2656    2.6019    0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219    2.3013   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428   -2.6779   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450   -2.6785    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448   -2.3817   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0522    0.5197    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865   -1.8618    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03758

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DATWPOFGEWIKFI-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$