70603719
  -OEChem-04182423042D

 37 38  0     0  0  0  0  0  0999 V2000
    6.0010    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5244    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810    5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490   -5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  1  0  0  0  0
  3 36  1  0  0  0  0
  4 13  1  0  0  0  0
  4 37  1  0  0  0  0
  5 21  2  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 21  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70603719

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
346

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASgmAIyDoAABgCIAiDSCAICCAAgIAAIiABGCIgNJyKGMR6CeiClwBUKuAeA4CwOIAAACAAIAABAAAAQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3-hydroxy-4-methyl-phenyl) 2-(3-hydroxy-4-methyl-phenoxy)acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-hydroxy-4-methylphenoxy)acetic acid (3-hydroxy-4-methylphenyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3-hydroxy-4-methylphenyl) 2-(3-hydroxy-4-methylphenoxy)acetate

> <PUBCHEM_IUPAC_NAME>
(3-hydroxy-4-methylphenyl) 2-(3-hydroxy-4-methylphenoxy)acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-methyl-3-oxidanyl-phenyl) 2-(4-methyl-3-oxidanyl-phenoxy)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-hydroxy-4-methyl-phenoxy)acetic acid (3-hydroxy-4-methyl-phenyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16O5/c1-10-3-5-12(7-14(10)17)20-9-16(19)21-13-6-4-11(2)15(18)8-13/h3-8,17-18H,9H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
GNQDTQYWYCYENX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
288.09977361

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16O5

> <PUBCHEM_MOLECULAR_WEIGHT>
288.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)OCC(=O)OC2=CC(=C(C=C2)C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)OCC(=O)OC2=CC(=C(C=C2)C)O)O

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.09977361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
10  17  8
12  14  8
13  16  8
15  17  8
6  12  8
6  9  8
7  11  8
7  14  8
8  13  8
8  15  8
9  11  8

$$$$