3672772
  -OEChem-04262408122D

 32 31  0     1  0  0  0  0  0999 V2000
    5.1350    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7690    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    1.0146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    0.2175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8420   -1.0146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8420   -0.2175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0790   -1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059   -0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9040    1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571    1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5790    2.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -2.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -1.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3672772

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
146

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAADAAACASAgAACCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroperoxy-2-(1-hydroperoxy-1-methyl-propyl)peroxy-butane

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroperoxy-2-(2-hydroperoxybutan-2-yldioxy)butane

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane

> <PUBCHEM_IUPAC_NAME>
2-hydroperoxy-2-(2-hydroperoxybutan-2-ylperoxy)butane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(dioxidanyl)-2-[2-(dioxidanyl)butan-2-ylperoxy]butane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroperoxy-2-(1-hydroperoxy-1-methyl-propyl)peroxy-butane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H18O6/c1-5-7(3,11-9)13-14-8(4,6-2)12-10/h9-10H,5-6H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
WFUGQJXVXHBTEM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
210.11033829

> <PUBCHEM_MOLECULAR_FORMULA>
C8H18O6

> <PUBCHEM_MOLECULAR_WEIGHT>
210.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)(OO)OOC(C)(CC)OO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)(OO)OOC(C)(CC)OO

> <PUBCHEM_CACTVS_TPSA>
77.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.11033829

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  11  3
8  12  3

$$$$