70384454
  -OEChem-05082414502D

 46 48  0     1  0  0  0  0  0999 V2000
    6.3301    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 17  1  0  0  0  0
  2 26  1  0  0  0  0
  3 20  1  0  0  0  0
  3 43  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 18  2  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 13 20  1  0  0  0  0
 13 32  1  0  0  0  0
 14 21  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 19 23  2  0  0  0  0
 19 37  1  0  0  0  0
 20 24  2  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  2  0  0  0  0
 22 39  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70384454

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
432

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAICCAAgIAAIiAFGCIgNJjKGNR6CeCCkwBEKuAeIyPCOAAABAAAIAAAAAAIAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[2-[(3-hydroxyphenyl)methyl]phenoxy]-2-phenyl-acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[(3-hydroxyphenyl)methyl]phenoxy]-2-phenylacetic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[2-[(3-hydroxyphenyl)methyl]phenoxy]-2-phenylacetate

> <PUBCHEM_IUPAC_NAME>
methyl 2-[2-[(3-hydroxyphenyl)methyl]phenoxy]-2-phenylacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[2-[(3-hydroxyphenyl)methyl]phenoxy]-2-phenyl-ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(3-hydroxybenzyl)phenoxy]-2-phenyl-acetic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20O4/c1-25-22(24)21(17-9-3-2-4-10-17)26-20-13-6-5-11-18(20)14-16-8-7-12-19(23)15-16/h2-13,15,21,23H,14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
CMMJIQNUCKSJRQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
348.13615911

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20O4

> <PUBCHEM_MOLECULAR_WEIGHT>
348.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C(C1=CC=CC=C1)OC2=CC=CC=C2CC3=CC(=CC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C(C1=CC=CC=C1)OC2=CC=CC=C2CC3=CC(=CC=C3)O

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.13615911

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
10  18  8
10  19  8
11  15  8
12  16  8
13  20  8
14  21  8
15  16  8
18  22  8
19  23  8
20  24  8
21  24  8
22  25  8
23  25  8
5  11  8
5  7  8
7  12  8
8  17  3
9  13  8
9  14  8

$$$$