70362575
  -OEChem-04242416052D

 38 39  0     1  0  0  0  0  0999 V2000
    3.7320   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  2  0  0  0  0
  4 19  1  0  0  0  0
  4 38  1  0  0  0  0
  5 18  2  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  2  0  0  0  0
 17 32  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70362575

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
387

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADBSgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNJjKGNR6CeSCkwBEKuYeKzPDOIAABAAAAAABAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[4-(3-hydroxybenzoyl)phenoxy]propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[(3-hydroxyphenyl)-oxomethyl]phenoxy]propanoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[4-(3-hydroxybenzoyl)phenoxy]propanoate

> <PUBCHEM_IUPAC_NAME>
methyl 2-[4-(3-hydroxybenzoyl)phenoxy]propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[4-(3-hydroxyphenyl)carbonylphenoxy]propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(3-hydroxybenzoyl)phenoxy]propionic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16O5/c1-11(17(20)21-2)22-15-8-6-12(7-9-15)16(19)13-4-3-5-14(18)10-13/h3-11,18H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HADOHNSBIGYILP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
300.09977361

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16O5

> <PUBCHEM_MOLECULAR_WEIGHT>
300.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)OC)OC1=CC=C(C=C1)C(=O)C2=CC(=CC=C2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)OC)OC1=CC=C(C=C1)C(=O)C2=CC(=CC=C2)O

> <PUBCHEM_CACTVS_TPSA>
72.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
300.09977361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  13  8
11  14  8
12  16  8
12  17  8
16  19  8
17  20  8
19  21  8
20  21  8
6  15  3
7  10  8
7  11  8
8  13  8
8  14  8

$$$$