59912452
  -OEChem-04232413182D

 51 43  0     0  0  0  0  0  0999 V2000
    4.6389    0.0000    0.0000 Pd  0  0  0  0  0  0  0  0  0  0  0  0
    6.3710    1.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050    1.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730    0.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1389   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6049   -0.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8978    0.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6389   -1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1392    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2779    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7729   -0.5000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    4.3801   -0.9659    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.9069   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2930   -1.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6389   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    1.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5708    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1389   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    1.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2779   -0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5050    0.5000    0.0000 B   0  4  0  0  0  0  0  0  0  0  0  0
    3.1624   -0.3922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4629   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9417   -1.4043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8185   -0.5275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346    0.6972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969   -0.4630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3699   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2169   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754   -1.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2390   -2.5798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9107   -2.0161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384    1.1456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616    1.1456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616    0.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020   -2.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8289   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6759   -2.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393    2.3524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0191    1.7325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390    1.1124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8395   -1.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7163   -1.1455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7163   -0.2687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 17  1  0  0  0  0
  4 30  1  0  0  0  0
  5 18  1  0  0  0  0
  5 31  1  0  0  0  0
  6 19  1  0  0  0  0
  6 32  1  0  0  0  0
  7 20  1  0  0  0  0
  7 33  1  0  0  0  0
  9 17  2  0  0  0  0
 10 18  2  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
M  CHG  2  13  -1  14  -1
M  RAD  1  25   2
M  END
> <PUBCHEM_COMPOUND_CID>
59912452

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
223

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
13

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceJwPYAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAEGgAACAAAAACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/4C2H4O2.2C2H5.BF2.O.Pd/c4*1-2(3)4;2*1-2;2-1-3;;/h4*1H3,(H,3,4);2*1H2,2H3;;;/q;;;;2*-1;;;

> <PUBCHEM_IUPAC_INCHIKEY>
BJECYPHRGPRAPS-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
469.06727

> <PUBCHEM_MOLECULAR_FORMULA>
C12H26BF2O9Pd-2

> <PUBCHEM_MOLECULAR_WEIGHT>
469.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
[B](F)F.C[CH2-].C[CH2-].CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.O=[Pd]

> <PUBCHEM_OPENEYE_ISO_SMILES>
[B](F)F.C[CH2-].C[CH2-].CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.O=[Pd]

> <PUBCHEM_CACTVS_TPSA>
166

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
469.06727

> <PUBCHEM_TOTAL_CHARGE>
-2

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
8

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  13  6
1  14  6
1  25  6
1  4  6
1  5  6
1  6  6
1  7  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$