14381432
  -OEChem-05221321582D

 42 54  0     1  0  0  0  0  0999 V2000
    6.9304    1.6022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2474   -2.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2271    2.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9924   -0.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609    0.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    0.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538    0.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3609   -0.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7693    0.6044    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8145   -1.4409    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9526   -0.3028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9073    1.7424    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8843    2.2778    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4880   -0.3259    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2339    0.6274    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8375   -1.9763    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9256    1.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7962   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    2.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3266   -1.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6563   -0.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    0.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7218    0.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9556    1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1846   -0.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1550    0.6885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223   -2.0540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5668   -0.3869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9996    2.3555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0115    2.8846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0988   -0.4318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230    0.7333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103   -2.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    2.0245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2346   -1.7230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568    2.5548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7650   -2.2533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6856    0.6819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -0.6780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307   -0.5926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3262    0.5101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 25  1  0  0  0  0
  2 24  1  0  0  0  0
  2 26  1  0  0  0  0
  3 25  2  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 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  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 18  1  0  0  0  0
 11 22  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  1  0  0  0  0
 12 22  1  0  0  0  0
 12 30  1  0  0  0  0
 13 19  1  0  0  0  0
 13 23  1  0  0  0  0
 13 31  1  0  0  0  0
 14 20  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 26  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  1  0  0  0  0
 22 39  1  0  0  0  0
 23 42  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14381432

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
963

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAABgAYMGDBgAAAAABIkAAAAAAAAAGgAAAAAADxSggAIACAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGI6PyPgAAAAAAAAACAAAQAACAAAYAADAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H16O4/c23-17-5-7-1-2-9(5)21-13-4-3-11(15(13)25-17)19(7,21)20-8(1)6-10(2)22(20,21)14(4)16(12(3)20)26-18(6)24/h1-16H

> <PUBCHEM_IUPAC_INCHIKEY>
GNBQPAQMMKAQQH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
344.104859

> <PUBCHEM_MOLECULAR_FORMULA>
C22H16O4

> <PUBCHEM_MOLECULAR_WEIGHT>
344.36004

> <PUBCHEM_OPENEYE_CAN_SMILES>
C12C3C4C5C1C67C48C9C1C(C6C9OC5=O)C4C75C2C2C3C58C1C4OC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C12C3C4C5C1C67C48C9C1C(C6C9OC5=O)C4C75C2C2C3C58C1C4OC2=O

> <PUBCHEM_CACTVS_TPSA>
52.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.104859

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
8

> <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>
12  5  3
13  5  3
11  6  3
14  6  3
15  7  3
9  7  3
10  8  3
16  8  3

$$$$