24463
 OpenBabel05082101102D

 21 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.0000    0.0000 Cu  0  2  0  0  0  0  0  0  0  0  0  0
    1.0000    4.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0000    3.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6108    3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5369    7.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1477    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0739    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0739    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    7.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  CHG  3   1   2   3  -1   4  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
24463

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
62.2

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

>  <PUBCHEM_CACTVS_HBOND_DONOR>
5

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccAAPABAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
copper;sulfate;pentahydrate

>  <PUBCHEM_IUPAC_CAS_NAME>
copper;sulfate;pentahydrate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
copper;sulfate;pentahydrate

>  <PUBCHEM_IUPAC_NAME>
copper;sulfate;pentahydrate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
copper;sulfate;pentahydrate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cupric;sulfate;pentahydrate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/Cu.H2O4S.5H2O/c;1-5(2,3)4;;;;;/h;(H2,1,2,3,4);5*1H2/q+2;;;;;;/p-2

>  <PUBCHEM_IUPAC_INCHIKEY>
JZCCFEFSEZPSOG-UHFFFAOYSA-L

>  <PUBCHEM_EXACT_MASS>
248.93415

>  <PUBCHEM_MOLECULAR_FORMULA>
CuH10O9S

>  <PUBCHEM_MOLECULAR_WEIGHT>
249.69

>  <PUBCHEM_OPENEYE_CAN_SMILES>
O.O.O.O.O.[O-]S(=O)(=O)[O-].[Cu+2]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
O.O.O.O.O.[O-]S(=O)(=O)[O-].[Cu+2]

>  <PUBCHEM_CACTVS_TPSA>
93.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
248.93415

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
7

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
