71182861
  -OEChem-04232422422D

 42 43  0     1  0  0  0  0  0999 V2000
    7.1962   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.9400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0622    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    3.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    2.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  9  2  1  1  0  0  0
  2 36  1  0  0  0  0
  3 17  1  0  0  0  0
  3 39  1  0  0  0  0
  4 21  1  0  0  0  0
  4 24  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71182861

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
416

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADBSgmAIyDoAABgCIAqDSCAICCAAkIAAIiAFGCMgNNjKENR6CeSCkwBEJqYeK6LyOIAABAAAAAABAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-hydroxy-3-[4-[2-(3-methoxyphenyl)-2-oxo-ethoxy]phenyl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-hydroxy-3-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-hydroxy-3-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-hydroxy-3-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-3-[4-[2-(3-methoxyphenyl)-2-oxidanylidene-ethoxy]phenyl]-2-oxidanyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-hydroxy-3-[4-[2-keto-2-(3-methoxyphenyl)ethoxy]phenyl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18O6/c1-23-15-4-2-3-13(10-15)17(20)11-24-14-7-5-12(6-8-14)9-16(19)18(21)22/h2-8,10,16,19H,9,11H2,1H3,(H,21,22)/t16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ULFDJIWAXPJCHY-INIZCTEOSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
330.11033829

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18O6

> <PUBCHEM_MOLECULAR_WEIGHT>
330.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)C(=O)COC2=CC=C(C=C2)CC(C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)C(=O)COC2=CC=C(C=C2)C[C@@H](C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
93.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.11033829

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  13  8
12  14  8
16  19  8
16  20  8
19  21  8
9  2  5
20  22  8
21  23  8
22  23  8
8  10  8
8  11  8

$$$$