71289868
  -OEChem-05012417242D

 54 54  0     1  0  0  0  0  0999 V2000
    2.8660   -2.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3770    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -5.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -5.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -4.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    5.4890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -4.2693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -6.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -6.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -5.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030   -3.7010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560   -3.4740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291   -4.3210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.7693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.2693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.2056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.4846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2331    5.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862    6.0260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1592    5.1790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1592    3.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0062    3.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331    4.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 39  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  1  0  0  0  0
  4 54  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
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 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 23  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  2  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71289868

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
378

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADlSgmAIyBoAABgCIAqBSAAICCAAkIAAIiAFGCMgNNjKENRqCeSCkwBELqYeIzODPIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxy-1-[4-[2-(2-hydroxy-4,4-dimethyl-pentoxy)ethoxy]phenyl]-2-methyl-propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxy-1-[4-[2-(2-hydroxy-4,4-dimethylpentoxy)ethoxy]phenyl]-2-methyl-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxy-1-[4-[2-(2-hydroxy-4,4-dimethylpentoxy)ethoxy]phenyl]-2-methylpropan-1-one

> <PUBCHEM_IUPAC_NAME>
2-hydroxy-1-[4-[2-(2-hydroxy-4,4-dimethylpentoxy)ethoxy]phenyl]-2-methylpropan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-[2-(4,4-dimethyl-2-oxidanyl-pentoxy)ethoxy]phenyl]-2-methyl-2-oxidanyl-propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxy-1-[4-[2-(2-hydroxy-4,4-dimethyl-pentoxy)ethoxy]phenyl]-2-methyl-propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H30O5/c1-18(2,3)12-15(20)13-23-10-11-24-16-8-6-14(7-9-16)17(21)19(4,5)22/h6-9,15,20,22H,10-13H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
WXUGYLDTQJZWLE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
338.20932405

> <PUBCHEM_MOLECULAR_FORMULA>
C19H30O5

> <PUBCHEM_MOLECULAR_WEIGHT>
338.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)CC(COCCOC1=CC=C(C=C1)C(=O)C(C)(C)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)CC(COCCOC1=CC=C(C=C1)C(=O)C(C)(C)O)O

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.20932405

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
8  1  3
17  21  8
17  22  8
20  23  8
20  24  8
21  23  8
22  24  8

$$$$