59782689
  -OEChem-05042402252D

 45 45  0     1  0  0  0  0  0999 V2000
    5.4641   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8301    5.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    5.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5201    5.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2932    4.7460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2932    3.0140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401    2.7870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    3.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 39  1  0  0  0  0
  3 10  1  0  0  0  0
  3 40  1  0  0  0  0
  4 17  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  2  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  2  0  0  0  0
 16 36  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59782689

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
434

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADFSgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNNjKENRqCeSClwBELqYeIzODOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-hydroxy-3-[4-(2-hydroxy-2-methyl-propanoyl)phenoxy]propyl] 2-methylprop-2-enoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-2-propenoic acid [2-hydroxy-3-[4-(2-hydroxy-2-methyl-1-oxopropyl)phenoxy]propyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-hydroxy-3-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]propyl] 2-methylprop-2-enoate

> <PUBCHEM_IUPAC_NAME>
[2-hydroxy-3-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]propyl] 2-methylprop-2-enoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3-[4-(2-methyl-2-oxidanyl-propanoyl)phenoxy]-2-oxidanyl-propyl] 2-methylprop-2-enoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylacrylic acid [2-hydroxy-3-[4-(2-hydroxy-2-methyl-propanoyl)phenoxy]propyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22O6/c1-11(2)16(20)23-10-13(18)9-22-14-7-5-12(6-8-14)15(19)17(3,4)21/h5-8,13,18,21H,1,9-10H2,2-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
WTYBXVWOIFSEAV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
322.14163842

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22O6

> <PUBCHEM_MOLECULAR_WEIGHT>
322.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C)C(=O)OCC(COC1=CC=C(C=C1)C(=O)C(C)(C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=C)C(=O)OCC(COC1=CC=C(C=C1)C(=O)C(C)(C)O)O

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.14163842

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
14  18  8
14  19  8
15  18  8
16  19  8
10  3  3
9  15  8
9  16  8

$$$$