7280816
  -OEChem-04232416282D

 22 23  0     1  0  0  0  0  0999 V2000
    4.6650    1.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049   -1.6561    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9521   -1.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7528   -0.0189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139    0.3471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139    1.3471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7056    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650    0.0381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7056    0.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528    0.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -0.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2528    0.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7528   -0.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    2.1869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074    1.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    1.3521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266   -0.4003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5628    1.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1702   -0.2310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8604   -0.6295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0628   -0.5559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5 14  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  6  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  1  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
7280816

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
318

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAAAAAAAAAAAAAABYAWAAAAAAAAAABYAAAAAAAAAAHgAACAAACCzhgAYACAMABgCIACHSGACACAAgIAAACAGIAAgCFAwAASAPEAADZgCYEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3E,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3E,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>E</I>,5<I>R</I>)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_NAME>
(2S,3E,5R)-3-(2-hydroxyethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3E,5R)-3-(2-oxidanylethylidene)-7-oxidanylidene-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3E,5R)-3-(2-hydroxyethylidene)-7-keto-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/p-1/b4-1+/t6-,7+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HZZVJAQRINQKSD-YOLPIDDVSA-M

> <PUBCHEM_XLOGP3>
-0.6

> <PUBCHEM_EXACT_MASS>
198.04024736

> <PUBCHEM_MOLECULAR_FORMULA>
C8H8NO5-

> <PUBCHEM_MOLECULAR_WEIGHT>
198.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2N(C1=O)C(C(=CCO)O2)C(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]2N(C1=O)[C@@H](/C(=C\CO)/O2)C(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
89.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.04024736

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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

> <PUBCHEM_BONDANNOTATIONS>
7  15  6
9  12  5

$$$$