70505421
  -OEChem-04252406362D

 61 60  0     1  0  0  0  0  0999 V2000
    3.1350    1.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355   13.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0016   11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    3.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4651    2.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5991    0.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035    7.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695    7.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695    8.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035    6.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375    7.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695   10.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2695   11.5500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4035    9.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355    9.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035   10.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355   10.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035   12.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355   12.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0010    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    2.1200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5991    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404    6.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4816    6.9674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8801    7.6577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7835    6.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0235    6.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475    8.0869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    7.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    7.0131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326   11.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6725    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   10.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6725   10.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    2.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7135   12.5869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665   12.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935   11.5131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1962    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6725   13.3600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3301    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 27  1  0  0  0  0
  2 25  1  0  0  0  0
  2 58  1  0  0  0  0
  3 25  2  0  0  0  0
  4 26  1  0  0  0  0
  4 59  1  0  0  0  0
  5 28  1  0  0  0  0
  5 60  1  0  0  0  0
  6 27  2  0  0  0  0
  7 29  1  0  0  0  0
  7 61  1  0  0  0  0
  8 29  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 15 25  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 44  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 56  1  0  0  0  0
 28 29  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70505421

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
415

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADRSgmAIyCIAABgCIAiDSCAICAAAgAAAIiAFAAIgJMDaAFRCCYAAl4AELiAfLyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3-dihydroxy-4-isobutoxy-4-oxo-butanoic acid;2-(4-isobutylphenyl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,3-dihydroxy-4-(2-methylpropoxy)-4-oxobutanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-dihydroxy-4-(2-methylpropoxy)-4-oxobutanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
2,3-dihydroxy-4-(2-methylpropoxy)-4-oxobutanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-methylpropoxy)-2,3-bis(oxidanyl)-4-oxidanylidene-butanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3-dihydroxy-4-isobutoxy-4-keto-butyric acid;2-(4-isobutylphenyl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18O2.C8H14O6/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;1-4(2)3-14-8(13)6(10)5(9)7(11)12/h4-7,9-10H,8H2,1-3H3,(H,14,15);4-6,9-10H,3H2,1-2H3,(H,11,12)

> <PUBCHEM_IUPAC_INCHIKEY>
ZIBKIHMBELXSSC-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
412.20971797

> <PUBCHEM_MOLECULAR_FORMULA>
C21H32O8

> <PUBCHEM_MOLECULAR_WEIGHT>
412.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.CC(C)COC(=O)C(C(C(=O)O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.CC(C)COC(=O)C(C(C(=O)O)O)O

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.20971797

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  16  8
11  17  8
14  18  8
14  19  8
15  21  3
16  18  8
17  19  8
26  4  3
28  5  3

$$$$