1221
  -OEChem-04192421372D

 23 23  0     1  0  0  0  0  0999 V2000
    5.0724   -1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5033   -2.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    2.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -2.4328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    0.9332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756   -0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634   -0.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    0.8286    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7634   -0.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    1.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511   -0.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    0.2618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449   -0.5309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467    0.3270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8527   -0.4493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7156    0.4167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.2795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2634   -3.0528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290    1.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413    0.4316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    3.0528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  2  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1221

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
284

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjOAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgAUCAAADCzBgAQCCABQAgCIAgHQGACAAAAgIAAgCIGAAEgCABIAgAAAQAAEkAAIAQKcFwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-3-(5-methyl-3-oxo-isoxazol-4-yl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-3-(5-methyl-3-oxo-4-isoxazolyl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-3-(5-methyl-3-oxidanylidene-1,2-oxazol-4-yl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-3-(3-keto-5-methyl-4-isoxazolin-4-yl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
UUDAMDVQRQNNHZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-3.2

> <PUBCHEM_EXACT_MASS>
186.06405680

> <PUBCHEM_MOLECULAR_FORMULA>
C7H10N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
186.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=O)NO1)CC(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=O)NO1)CC(C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
186.06405680

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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  10  8
1  5  8
5  11  8
9  6  3
8  10  8
8  11  8

$$$$