71304605
  -OEChem-05122414412D

 15 13  0     0  0  0  0  0  0999 V2000
    2.4520    0.0000    0.0000 Na  0  4  0  0  0  0  0  0  0  0  0  0
    3.1350    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  RAD  1   1   2
M  END
> <PUBCHEM_COMPOUND_CID>
71304605

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
63.2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCMCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAAAADBgAcACABABgAIAACQCAAAAAAAAAAAAICAAAASEAAAAAABAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H7NO3.Na/c4-1-3(6)7-2-5;/h5H,1-2,4H2;

> <PUBCHEM_IUPAC_INCHIKEY>
FAFTYMCBARJPRR-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
128.03236237

> <PUBCHEM_MOLECULAR_FORMULA>
C3H7NNaO3

> <PUBCHEM_MOLECULAR_WEIGHT>
128.08

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(=O)OCO)N.[Na]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)OCO)N.[Na]

> <PUBCHEM_CACTVS_TPSA>
72.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
128.03236237

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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

$$$$