447083
  -OEChem-05042412282D

 25 25  0     1  0  0  0  0  0999 V2000
    5.5929   -2.5794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8249    1.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929    1.9594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -1.9885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   -0.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8249   -0.0406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929   -2.5794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0929   -1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589    0.4594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9019   -1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2839   -1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9589    1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530   -1.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3328   -1.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8808    0.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823   -0.1482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4958    0.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3619    0.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8249   -0.6606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445   -1.9090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4426   -1.1278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6614   -0.7297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8249    2.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7969    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 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  2  0  0  0  0
  4 15  1  0  0  0  0
  4 25  1  0  0  0  0
  5 15  2  0  0  0  0
 10  6  1  1  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  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  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
447083

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
270

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzOAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAUCAAADCzBngQCjJBQAgCpA4TwSgSAAAAmIAAgGKGkTFoCJhoAlJOAUYBm0BkIWUP/fwV+AAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(2S)-2-amino-2-carboxy-ethyl]-5-methyl-isoxazole-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(2S)-2-amino-2-carboxyethyl]-5-methyl-3-isoxazolecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(2<I>S</I>)-2-amino-2-carboxyethyl]-5-methyl-1,2-oxazole-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
4-[(2S)-2-amino-2-carboxyethyl]-5-methyl-1,2-oxazole-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(2S)-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-5-methyl-1,2-oxazole-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(2S)-2-amino-2-carboxy-ethyl]-5-methyl-isoxazole-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10N2O5/c1-3-4(2-5(9)7(11)12)6(8(13)14)10-15-3/h5H,2,9H2,1H3,(H,11,12)(H,13,14)/t5-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JDNMYUBSFDGCSX-YFKPBYRVSA-N

> <PUBCHEM_XLOGP3_AA>
-2.7

> <PUBCHEM_EXACT_MASS>
214.05897142

> <PUBCHEM_MOLECULAR_FORMULA>
C8H10N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
214.18

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=NO1)C(=O)O)C[C@@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
214.05897142

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  7  8
10  6  5
7  12  8
9  11  8
9  12  8

$$$$