1233
  -OEChem-04232422372D

 17 17  0     1  0  0  0  0  0999 V2000
    4.5691   -1.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    2.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4466    1.3575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424    0.2349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.0084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    0.3394    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2601   -0.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -0.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4411    1.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    0.8410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    0.0320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    0.7365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0946   -0.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7767    2.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  2  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1233

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
235

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjOAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgAUCAAACCzBgAQACABQAgCIACHSGACAAAAgIAAgCIGAAEgCAAQAAQAAQAABcAAIAQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-2-(3-oxoisoxazol-5-yl)acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-2-(3-oxo-5-isoxazolyl)acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-2-(3-oxo-1,2-oxazol-5-yl)acetic acid

> <PUBCHEM_IUPAC_NAME>
2-amino-2-(3-oxo-1,2-oxazol-5-yl)acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-2-(3-oxidanylidene-1,2-oxazol-5-yl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ibotenic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H6N2O4/c6-4(5(9)10)2-1-3(8)7-11-2/h1,4H,6H2,(H,7,8)(H,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
IRJCBFDCFXCWGO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-3.9

> <PUBCHEM_EXACT_MASS>
158.03275668

> <PUBCHEM_MOLECULAR_FORMULA>
C5H6N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
158.11

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(ONC1=O)C(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(ONC1=O)C(C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
158.03275668

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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

> <PUBCHEM_BONDANNOTATIONS>
1  6  8
1  8  8
7  5  3
6  10  8
8  9  8
9  10  8

$$$$