70699822
  -OEChem-04262420202D

 28 24  0     0  0  0  0  0  0999 V2000
    6.4525    0.0000    0.0000 Al  0  0  0  0  0 15  0  0  0  0  0  0
    5.1350    4.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1350    7.9750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    6.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    7.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    4.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    4.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    7.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    5.2124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335    5.2124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    8.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    8.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.5475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    3.6175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    7.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    6.8550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  7 16  2  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  CHG  3   2  -1   3  -1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
70699822

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
37.4

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjOAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAAAADBgAQACABAAAAIAACQCAAAAAAAAAAAAICAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/3C2H5NO2.Al/c3*3-1-2(4)5;/h3*1,3H2,(H,4,5);/p-3

> <PUBCHEM_IUPAC_INCHIKEY>
VBASKOIIBZSXOZ-UHFFFAOYSA-K

> <PUBCHEM_EXACT_MASS>
249.0541485

> <PUBCHEM_MOLECULAR_FORMULA>
C6H12AlN3O6-3

> <PUBCHEM_MOLECULAR_WEIGHT>
249.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(=O)[O-])N.C(C(=O)[O-])N.C(C(=O)[O-])N.[Al]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(=O)[O-])N.C(C(=O)[O-])N.C(C(=O)[O-])N.[Al]

> <PUBCHEM_CACTVS_TPSA>
198

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
249.0541485

> <PUBCHEM_TOTAL_CHARGE>
-3

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$