54190586
  -OEChem-05201309182D

 60 63  0     1  0  0  0  0  0999 V2000
    5.2678    2.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    0.0484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3937   -1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -2.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6012   -0.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7116   -1.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6073   -3.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1567    2.8241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -0.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0045    1.9803    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.3370   -2.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105   -0.2288    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2969    0.1780    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7456    1.0144    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4015    1.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4503   -0.0303    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2275    0.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8691    1.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5027   -1.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2536    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5121    2.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -0.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9154    1.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5421    2.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0385   -1.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4460   -2.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1684    2.9767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870   -0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9346   -1.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9204   -1.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2679   -2.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880   -0.7206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769    0.1780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992    1.7840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    1.1536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167   -0.2824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8873   -0.9533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3214   -1.6218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2832    2.9284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -1.2185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -1.8999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -2.4517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5274    1.1253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001   -1.1862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001   -2.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769   -2.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9440    3.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1970   -0.5740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5834   -0.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3246   -1.7342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382   -2.2429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3695   -3.5547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8570   -2.5978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5303   -1.6795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9167   -1.1708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6866   -2.9439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4834   -3.3098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8493   -2.5129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3 20  1  0  0  0  0
  3 28  1  0  0  0  0
  4 19  2  0  0  0  0
  5 21  1  0  0  0  0
  5 30  1  0  0  0  0
  6 24  2  0  0  0  0
  7 28  2  0  0  0  0
  8 29  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 28  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  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 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 29  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 32  1  0  0  0  0
 31 52  1  0  0  0  0
 31 53  1  0  0  0  0
 32 33  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54190586

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
809

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgAUAAAADSzhmAYyzoNQBACIAi3S2ACCCAAlIgAgiAEObMkeZjLE9ZufOSjnxhnc6Yf+2POOwAABQgAKAACAAAKEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27N3O8/c1-4-5-6-30-18-8-14(10-26)7-16-19(18)15(11-31-21(23)29)22(32-13(3)28)20-17(9-24(16)33-22)25(20)12(2)27/h7-8,10,15,17,20H,4-6,9,11H2,1-3H3,(H2,23,29)

> <PUBCHEM_IUPAC_INCHIKEY>
PIFOHOAKUABTND-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
461.179815

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27N3O8

> <PUBCHEM_MOLECULAR_WEIGHT>
461.46508

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOC1=CC(=CC2=C1C(C3(C4C(N4C(=O)C)CN2O3)OC(=O)C)COC(=O)N)C=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOC1=CC(=CC2=C1C(C3(C4C(N4C(=O)C)CN2O3)OC(=O)C)COC(=O)N)C=O

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
461.179815

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  3
16  20  3
17  18  8
17  21  8
18  22  8
14  2  3
21  25  8
22  26  8
25  26  8
12  9  3

$$$$