61019
 OpenBabel05082101102D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.7320    0.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -0.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    0.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61019

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
101

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAABAAADESAgAACCAAAAAAIAACQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
tert-butyl peroxyacetate

>  <PUBCHEM_IUPAC_CAS_NAME>
ethaneperoxoic acid tert-butyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
<I>tert</I>-butyl ethaneperoxoate

>  <PUBCHEM_IUPAC_NAME>
tert-butyl ethaneperoxoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tert-butyl ethaneperoxoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
peracetic acid tert-butyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12O3/c1-5(7)8-9-6(2,3)4/h1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
SWAXTRYEYUTSAP-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.1

>  <PUBCHEM_EXACT_MASS>
132.078644

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H12O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
132.16

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)OOC(C)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)OOC(C)(C)C

>  <PUBCHEM_CACTVS_TPSA>
35.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
132.078644

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
