21597611
  -OEChem-06191304262D

 46 57  0     1  0  0  0  0  0999 V2000
    2.0000   -1.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    0.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4649    2.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8604    1.1300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5695   -0.8042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8624   -0.0971    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2766   -0.0971    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5695    0.6100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0231   -1.6888    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9778    0.3565    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0461   -2.2242    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4424    0.3795    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1612   -0.5507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1159    1.4945    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6965   -0.5737    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0929    2.0299    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0048   -1.5324    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1342    1.3382    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5352   -2.0628    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6038    1.8686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8648   -0.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2086   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2741    0.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9304    0.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9748   -1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665    1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309   -2.3019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    0.4406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9189   -2.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8316    0.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7754   -0.6348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    2.1076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3074   -0.6797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201    2.6367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4432   -1.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6958    1.7766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9736   -2.5012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654    2.3070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448   -0.6283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -0.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.2079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1228    0.9901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769   -2.2185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937   -1.5625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1736   -0.2766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8486    2.2242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 25  1  0  0  0  0
  2 24  1  0  0  0  0
  2 45  1  0  0  0  0
  3 26  1  0  0  0  0
  3 46  1  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
  9 27  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  0  0  0  0
 10 28  1  0  0  0  0
 11 19  1  0  0  0  0
 11 22  1  0  0  0  0
 11 29  1  0  0  0  0
 12 20  1  0  0  0  0
 12 22  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 16 24  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 25  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 26  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21597611

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
956

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAABgAYMGDBgAAAAABIkYMAAAAAAAGgAACAAADxSggAIACAAABgAIAACQCAAAAAAAAAAAAAEAAAAAEBIAAAACQAAEAAAAAAGI6PyPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20O4/c23-16-12-5-6-13(16)22-11-4-3-8-2-1-26-17-14(5)19(8,20(22,9(2)4)15(6)17)21(12,22)10(3)7(11)18(24)25/h2-17,23H,1H2,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
FECPGLFALKAFIC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
348.136159

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20O4

> <PUBCHEM_MOLECULAR_WEIGHT>
348.3918

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C3C4C5C2C67C38C9C2C(C6C9O1)C1C73C5C(C4C83C2C1O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2C3C4C5C2C67C38C9C2C(C6C9O1)C1C73C5C(C4C83C2C1O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.136159

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
16

> <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>
18  10  3
10  21  3
19  11  3
11  22  3
20  12  3
12  22  3
13  23  3
14  23  3
15  24  3
16  24  3
6  5  3
7  5  3
5  9  3
8  6  3
17  9  3
9  21  3

$$$$