10358625
  -OEChem-05062401102D

 39 40  0     0  0  0  0  0  0999 V2000
    6.3301    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9400    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
    4.5981    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0600    0.0000 C   0  0  0  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
    3.7320   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  1  0  0  0  0
  4 34  1  0  0  0  0
  5 18  1  0  0  0  0
  5 35  1  0  0  0  0
  6 22  1  0  0  0  0
  6 39  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 18  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 19  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 19  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10358625

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
402

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADASgmAIyDoAABgCIAiDSCAACCAAkIAAAiAEGiMgNNzaGNRqCeWOl4BULuQfI6DyOQQABCAAIQACCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methoxy-phenoxy]-4-methyl-benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methoxyphenoxy]-4-methylbenzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methoxyphenoxy]-4-methylbenzoic acid

> <PUBCHEM_IUPAC_NAME>
2-hydroxy-6-[2-hydroxy-6-(hydroxymethyl)-4-methoxyphenoxy]-4-methylbenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(hydroxymethyl)-4-methoxy-6-oxidanyl-phenoxy]-4-methyl-6-oxidanyl-benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-6-(2-hydroxy-4-methoxy-6-methylol-phenoxy)-4-methyl-benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16O7/c1-8-3-11(18)14(16(20)21)13(4-8)23-15-9(7-17)5-10(22-2)6-12(15)19/h3-6,17-19H,7H2,1-2H3,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
ULPVIBVOKQAXJB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
320.08960285

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16O7

> <PUBCHEM_MOLECULAR_WEIGHT>
320.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C(=C1)OC2=C(C=C(C=C2O)OC)CO)C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C(=C1)OC2=C(C=C(C=C2O)OC)CO)C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.08960285

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  11  8
10  14  8
11  18  8
12  14  8
12  20  8
13  19  8
15  16  8
16  19  8
18  20  8
8  13  8
8  9  8
9  15  8

$$$$