72201044
  -OEChem-04252404502D

 24 23  0     1  0  0  0  0  0999 V2000
    4.0290    3.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278    4.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3644    1.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6967    6.9840    0.0000 O   0  4  0  0  0  0  0  0  0  0  0  0
    2.9467    1.7226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8590    4.0704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467    3.2614    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6377    2.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9467    1.7226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2558    2.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0345    4.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590    0.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3277    3.2106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    2.4214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282    1.1701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8222    2.4214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5658    3.2106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3112    1.2210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2424    4.0056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1111    4.6368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935    4.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967    6.9840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 22  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  4 13  2  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  8  7  1  1  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  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 13  1  1  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  RAD  1   5   2
M  END
> <PUBCHEM_COMPOUND_CID>
72201044

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
230

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjOAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADKjBgAQACALAAgAIAACQCAAAAAAAAAAAAIGIAAACQBoAwCAUQAAGEACQAAC8NwAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H10N2O4.HO/c7-6(5(11)12)1-3(4(9)10)8-2-6;/h3,8H,1-2,7H2,(H,9,10)(H,11,12);1H/t3-,6-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
HFNCSEJGXJRTNV-VIKFZCHMSA-N

> <PUBCHEM_EXACT_MASS>
191.06679646

> <PUBCHEM_MOLECULAR_FORMULA>
C6H11N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
191.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(NCC1(C(=O)O)N)C(=O)O.[OH]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H](NC[C@]1(C(=O)O)N)C(=O)O.[OH]

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
191.06679646

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  5
8  7  5

$$$$