5280978
  -OEChem-06191309362D

 24 25  0     1  0  0  0  0  0999 V2000
    4.6650    1.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3049   -1.3613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521   -0.8261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139    0.6419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7528    0.2759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7139    1.6419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6650    0.3329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7056    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    0.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528    1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9740   -0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2528    1.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7528    0.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    2.4817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2266   -0.1055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074    2.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0856    1.6469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5628    1.6789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1702    0.0639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8604   -0.3347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4965   -1.9510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0628   -0.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0628    0.8128    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
  3 22  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  1  0  0  0
  8 11  1  0  0  0  0
  8 12  1  1  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  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  END
> <PUBCHEM_COMPOUND_CID>
5280978

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
325

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAABYAWAAAAAAAAAABYAAAAAAAAAAHgAQCAAACCzhgAYACANABgCIACHSGACACAAgIAAACIGIAAgCAAwAASAPQAADdgCYAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3E,5S)-3-(2-aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3E,5S)-3-(2-aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3E,5S)-3-(2-aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3E,5S)-3-(2-azanylethylidene)-7-oxidanylidene-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3E,5S)-3-(2-aminoethylidene)-7-keto-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/b4-1+/t6-,7-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GQHALSXZONOXGJ-VHTKQUJTSA-N

> <PUBCHEM_XLOGP3>
-3.8

> <PUBCHEM_EXACT_MASS>
198.064057

> <PUBCHEM_MOLECULAR_FORMULA>
C8H10N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
198.176

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2N(C1=O)C(C(=CCN)O2)C(=O)O

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

> <PUBCHEM_CACTVS_TPSA>
92.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.064057

> <PUBCHEM_TOTAL_CHARGE>
0

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  15  5
8  12  5

$$$$