22972244
  -OEChem-05251322492D

 47 50  0     1  0  0  0  0  0999 V2000
    4.2733    3.0536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4923    0.1391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695   -1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6067   -0.4267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6128   -2.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1622    2.9147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -0.7264    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.0099    2.0710    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.8831   -3.0262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -0.1381    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3024    0.2686    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7511    1.1050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4069    1.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4558    0.0604    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -1.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2330    0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8746    1.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5082   -0.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2591    0.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5176    2.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1994   -0.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9209    1.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5476    2.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7218   -2.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1739    3.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5925   -0.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6824    0.2687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047    1.8746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872    1.2442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0222   -0.1918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -1.3878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -2.2063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664   -1.8921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7504   -1.5090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1123   -0.7988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2887    3.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   -1.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6378   -1.0064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6378   -0.1296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5329    1.2160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9495    3.6453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4884   -1.2058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2037   -0.6987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6966    0.0166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9156   -3.6453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3307   -2.7447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
  4 19  1  0  0  0  0
  4 26  1  0  0  0  0
  5 24  2  0  0  0  0
  6 25  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 24  1  0  0  0  0
  9 46  1  0  0  0  0
  9 47  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22972244

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgAUAAAADSzhmAYyzoNQBACIAixS2ACCCAAlIgAgiAEObMkeZjLE9ZudMShnwBnY6Yf+2POOwAABQgAKAACAAAKEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21N3O6/c1-19-12-6-20-11-4-9(7-21)5-13(23-2)14(11)10(8-25-16(18)22)17(24-3,26-20)15(12)19/h4-5,7,10,12,15H,6,8H2,1-3H3,(H2,18,22)

> <PUBCHEM_IUPAC_INCHIKEY>
CCYFHLBJFMWGOG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
363.143035

> <PUBCHEM_MOLECULAR_FORMULA>
C17H21N3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
363.36514

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2C1C3(C(C4=C(C=C(C=C4OC)C=O)N(C2)O3)COC(=O)N)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2C1C3(C(C4=C(C=C(C=C4OC)C=O)N(C2)O3)COC(=O)N)OC

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
363.143035

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
11  13  3
14  18  3
16  17  8
16  19  8
17  20  8
19  22  8
12  2  3
20  23  8
22  23  8
10  7  3

$$$$