18648446
  -OEChem-05112420572D

 18 18  0     0  0  0  0  0  0999 V2000
    5.4641    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18648446

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
252

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQAAAADAShgAIAAABABACIAilSkAKACAAgIAAICAFAAEgKBAAAIQQDEAAAAAAIoQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-formyl-2H-pyran-6-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-formyl-2H-pyran-6-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-formyl-2<I>H</I>-pyran-6-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-formyl-2H-pyran-6-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-methanoyl-2H-pyran-6-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-formyl-2H-pyran-6-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H7NO3/c8-7(10)6-5(4-9)2-1-3-11-6/h1-2,4H,3H2,(H2,8,10)

> <PUBCHEM_IUPAC_INCHIKEY>
JTLUWNHUNIMIFA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.6

> <PUBCHEM_EXACT_MASS>
153.042593085

> <PUBCHEM_MOLECULAR_FORMULA>
C7H7NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
153.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C=CC(=C(O1)C(=O)N)C=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C=CC(=C(O1)C(=O)N)C=O

> <PUBCHEM_CACTVS_TPSA>
69.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
153.042593085

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$