15051717
  -OEChem-05261304342D

 41 44  0     1  0  0  0  0  0999 V2000
    5.2678    2.4554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868   -0.4591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -3.0471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6012   -1.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1567    2.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2253   -0.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -1.3246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0045    1.4728    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.2105   -0.7363    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2969   -0.3296    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7456    0.5068    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4015    0.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4503   -0.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -2.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8691    1.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2275    0.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5027   -1.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5121    1.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2536   -0.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5421    1.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9154    0.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1684    2.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870   -1.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9346   -2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880   -1.2281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769   -0.3295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992    1.2765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    0.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9252   -0.8975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -1.7260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -2.4074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -2.9592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9827   -1.8741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0551   -1.8179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2832    2.4208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5274    0.6178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9440    3.0471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3532   -2.3459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1500   -2.7118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5159   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  2 30  1  0  0  0  0
  3 14  2  0  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  5 23  2  0  0  0  0
  6 24  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  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
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15051717

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
666

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgAECAAADCzhmAYyzoMQBgCIAi3S2ACCCAAlIgAgiAEObMgOZjLE9ZuWeyjmxhnY+Yf+2POOQAABQgAKAACAAAKEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N2O6/c1-8-15-12(4-11(7-20)5-14(15)24-10(3)22)18-6-13-16(17(8,23)25-18)19(13)9(2)21/h4-5,7,13,16,23H,1,6H2,2-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
CIMYEIMBKOLLTP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
344.100836

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
344.31874

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N1C2C1C3(C(=C)C4=C(C=C(C=C4OC(=O)C)C=O)N(C2)O3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1C2C1C3(C(=C)C4=C(C=C(C=C4OC(=O)C)C=O)N(C2)O3)O

> <PUBCHEM_CACTVS_TPSA>
96.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
344.100836

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
10  12  3
15  16  8
15  19  8
16  20  8
19  21  8
11  2  3
20  22  8
21  22  8
9  7  3

$$$$