70362567
  -OEChem-04242408362D

 38 39  0     1  0  0  0  0  0999 V2000
    3.7320   -1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.6900    0.0000 O   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
    3.7320   -2.3100    0.0000 C   0  0  3  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
    4.5981    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6900    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
    6.3301    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -2.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.3100    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 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  2  0  0  0  0
  4 18  2  0  0  0  0
  5 21  1  0  0  0  0
  5 38  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 30  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  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
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 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>
70362567

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
DOEILPZTJBZKIN-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=CC(=C1)C(=O)C2=CC=C(C=C2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C(=O)OC)OC1=CC=CC(=C1)C(=O)C2=CC=C(C=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>
11  16  8
11  17  8
12  14  8
13  14  8
16  19  8
17  20  8
19  21  8
20  21  8
6  12  8
6  9  8
7  15  3
8  13  8
8  9  8

$$$$