40539
  -OEChem-10111523272D

 20 20  0     1  0  0  0  0  0999 V2000
    3.4600    1.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291    0.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812    2.9839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.3639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    2.1749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0780    1.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    2.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -0.9465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.2563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334    2.6765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.9839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
 10  7  1  1  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
40539

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
265

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjOAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAUCAAACCjBgAQBCALQAgAIAACQGAAAAAAAAAAgAIGIAAGCQAgAAAAUQAAKFyIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-[3,5-bis(oxidanylidene)-1,2,4-oxadiazolidin-2-yl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-(3,5-diketo-1,2,4-oxadiazolidin-2-yl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ASNFTDCKZKHJSW-REOHCLBHSA-N

> <PUBCHEM_XLOGP3_AA>
-3.9

> <PUBCHEM_EXACT_MASS>
189.03857

> <PUBCHEM_MOLECULAR_FORMULA>
C5H7N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
189.12618

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)N)N1C(=O)NC(=O)O1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H](C(=O)O)N)N1C(=O)NC(=O)O1

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
189.03857

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  13  8
1  6  8
6  11  8
10  7  5
8  11  8
8  13  8

$$$$