31248
 OpenBabel05082101102D

 26 25  0  0  0  0  0  0  0  0999 V2000
    6.8671    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.2500    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
   12.0632    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4 16  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7 15  2  0  0  0  0
  8 16  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31248

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
264

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAADAAACACAgAAACAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABAAAAAAQAAEAAAAAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(3-carboxypropanoylperoxy)-4-oxo-butanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
4-(3-carboxy-1-oxopropyl)dioxy-4-oxobutanoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-(3-carboxypropanoylperoxy)-4-oxobutanoic acid

>  <PUBCHEM_IUPAC_NAME>
4-(3-carboxypropanoylperoxy)-4-oxobutanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanylidene-4-(4-oxidanyl-4-oxidanylidene-butanoyl)peroxy-butanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(3-carboxypropanoylperoxy)-4-keto-butyric acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H10O8/c9-5(10)1-3-7(13)15-16-8(14)4-2-6(11)12/h1-4H2,(H,9,10)(H,11,12)

>  <PUBCHEM_IUPAC_INCHIKEY>
MKTOIPPVFPJEQO-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
-0.9

>  <PUBCHEM_EXACT_MASS>
234.037567

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H10O8

>  <PUBCHEM_MOLECULAR_WEIGHT>
234.16

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

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

>  <PUBCHEM_CACTVS_TPSA>
127

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.037567

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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

$$$$
