57468545
  -OEChem-04262423422D

 12  9  0     0  0  0  0  0  0999 V2000
    0.0000    1.9875    0.0000 Zr  0  0  0  0  0  0  0  0  0  0  0  0
    4.0860    0.0000    0.0000 Al  0  0  0  0  0 15  0  0  0  0  0  0
    3.0369    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3705    4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1720    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57468545

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
42.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBCMAAAABAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAAAADBgAQACABAAgAIAACQCAAAAAAAAAAAAICAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H5NO2.Al.Zr/c3-1-2(4)5;;/h1,3H2,(H,4,5);;

> <PUBCHEM_IUPAC_INCHIKEY>
ZCCKEGPETLZCCA-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
191.918266

> <PUBCHEM_MOLECULAR_FORMULA>
C2H5AlNO2Zr

> <PUBCHEM_MOLECULAR_WEIGHT>
193.27

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

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

> <PUBCHEM_CACTVS_TPSA>
63.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
191.918266

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$