59431440
  -OEChem-04252403242D

 22 19  0     0  0  0  0  0  0999 V2000
    6.0010   -0.5600    0.0000 Cu  0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59431440

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
36.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgOAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAADAAAAACggAIAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAABEAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
copper;ethylene glycol;2-hydroperoxyethanol

> <PUBCHEM_IUPAC_CAS_NAME>
copper;ethane-1,2-diol;2-hydroperoxyethanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
copper;ethane-1,2-diol;2-hydroperoxyethanol

> <PUBCHEM_IUPAC_NAME>
copper;ethane-1,2-diol;2-hydroperoxyethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
copper;2-(dioxidanyl)ethanol;ethane-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
copper;ethylene glycol;2-hydroperoxyethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H6O3.C2H6O2.Cu/c3-1-2-5-4;3-1-2-4;/h3-4H,1-2H2;3-4H,1-2H2;

> <PUBCHEM_IUPAC_INCHIKEY>
JJJHXTKPFUAKBN-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
202.998071

> <PUBCHEM_MOLECULAR_FORMULA>
C4H12CuO5

> <PUBCHEM_MOLECULAR_WEIGHT>
203.68

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CO)O.C(COO)O.[Cu]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CO)O.C(COO)O.[Cu]

> <PUBCHEM_CACTVS_TPSA>
90.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
202.998071

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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_NONSTANDARDBOND>
1  2  6
1  3  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$