10176082
  -OEChem-05112408032D

  7  3  0     0  0  0  0  0  0999 V2000
    3.4030    0.4050    0.0000 Al  0  1  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5369    0.9050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5950    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8059    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  CHG  4   1   3   2  -1   3  -1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
10176082

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
0

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAAMAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
aluminum;trihydroxide

> <PUBCHEM_IUPAC_CAS_NAME>
aluminum;trihydroxide

> <PUBCHEM_IUPAC_NAME_MARKUP>
aluminum;trihydroxide

> <PUBCHEM_IUPAC_NAME>
aluminum;trihydroxide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
aluminum;trihydroxide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
aluminum;trihydroxide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/Al.3H2O/h;3*1H2/q+3;;;/p-3

> <PUBCHEM_IUPAC_INCHIKEY>
WNROFYMDJYEPJX-UHFFFAOYSA-K

> <PUBCHEM_EXACT_MASS>
77.9897574

> <PUBCHEM_MOLECULAR_FORMULA>
AlH3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
78.004

> <PUBCHEM_REFERENCE_STANDARDIZATION>
Bypass - this structure was created from CID 10176082

> <PUBCHEM_OPENEYE_CAN_SMILES>
[OH-].[OH-].[OH-].[Al+3]

> <PUBCHEM_OPENEYE_ISO_SMILES>
[OH-].[OH-].[OH-].[Al+3]

> <PUBCHEM_CACTVS_TPSA>
3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
77.9897574

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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

$$$$