90475611
 OpenBabel05082101102D

 53 52  0  0  1  0  0  0  0  0999 V2000
    7.1962   -0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.5600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.9904    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229   -0.4149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5464   -0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1664    0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  5 53  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 18  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 20  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 21  2  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
90475611

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
223

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAADAAACBSggAICAAAAAACAACBCAAAAAAAgAAAIAAAAAAgBBAIAAQAAAAAEgAAAAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroperoxy-1-(1-vinylhexoxyperoxy)octane

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroperoxy-1-oct-1-en-3-yloxydioxyoctane

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroperoxy-1-oct-1-en-3-yloxyperoxyoctane

>  <PUBCHEM_IUPAC_NAME>
2-hydroperoxy-1-oct-1-en-3-yloxyperoxyoctane

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(dioxidanyl)-1-oct-1-en-3-yloxyperoxy-octane

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(1-amylallyloxyperoxy)-2-hydroperoxy-octane

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H32O5/c1-4-7-9-11-13-16(19-17)14-18-21-20-15(6-3)12-10-8-5-2/h6,15-17H,3-5,7-14H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
LAHFGVNFBLQIPY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5.5

>  <PUBCHEM_EXACT_MASS>
304.224974

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H32O5

>  <PUBCHEM_MOLECULAR_WEIGHT>
304.42

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(COOOC(CCCCC)C=C)OO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC(COOOC(CCCCC)C=C)OO

>  <PUBCHEM_CACTVS_TPSA>
57.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.224974

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <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>
16  13  3
9  7  3

$$$$
