3032540
 OpenBabel05082101102D

 16 12  0  0  0  0  0  0  0  0999 V2000
    3.6390    2.4142    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9659    0.9659    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390    1.4142    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    2.6390    2.4142    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6390    1.4142    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.9318    0.7071    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2247    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6390    2.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    3.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7071    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247    1.9318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195    5.9512    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8564    6.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825    5.6412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0095    6.4881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295    5.4142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  2  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  2  0  0  0  0
  2 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  CHG  6   3   3   4  -1   5  -1   6  -1   7  -1  12   1
M  END
>  <PUBCHEM_COMPOUND_CID>
3032540

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
62.2

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYACPABgABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
aluminum;ammonium;disulfate

>  <PUBCHEM_IUPAC_CAS_NAME>
aluminum;ammonium;disulfate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
aluminum;azanium;disulfate

>  <PUBCHEM_IUPAC_NAME>
aluminum;azanium;disulfate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
aluminum;azanium;disulfate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
aluminum;ammonium;disulfate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/Al.H3N.2H2O4S/c;;2*1-5(2,3)4/h;1H3;2*(H2,1,2,3,4)/q+3;;;/p-3

>  <PUBCHEM_IUPAC_INCHIKEY>
LCQXXBOSCBRNNT-UHFFFAOYSA-K

>  <PUBCHEM_EXACT_MASS>
236.919372

>  <PUBCHEM_MOLECULAR_FORMULA>
AlH4NO8S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
237.15

>  <PUBCHEM_OPENEYE_CAN_SMILES>
[NH4+].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
[NH4+].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3]

>  <PUBCHEM_CACTVS_TPSA>
178

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.919372

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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

$$$$
