57308684
  -OEChem-05211311072D

 49 52  0     1  0  0  0  0  0999 V2000
    5.1991    2.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -0.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8919   -1.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -2.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0994   -0.7816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1056   -3.2904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6549    2.5598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235   -0.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5568   -0.8043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9357    1.4660    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.4558   -0.3655    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6268    0.1937    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6769    0.5001    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.9024    1.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9485   -0.2945    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7257    0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3673    1.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9976   -1.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0009   -1.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7519    0.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0103    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4136    0.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0403    1.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9442   -2.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    2.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0852   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8352   -3.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4328   -1.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7721   -0.8988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0162    0.3014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8974    1.7749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2881    1.2387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5149   -0.5467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3855   -1.2176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8196   -1.8861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8564   -0.9042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    2.6641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432   -0.9451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815   -1.5204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568   -2.1821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0256    0.8611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4422    3.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5538   -3.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3876   -3.4812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1167   -2.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8514   -2.1026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6483   -2.4685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141   -1.6717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 37  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  2  0  0  0  0
  5 20  1  0  0  0  0
  5 27  1  0  0  0  0
  6 25  2  0  0  0  0
  7 26  2  0  0  0  0
  8 27  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 43  1  0  0  0  0
 27 29  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57308684

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
744

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgAECAAADSzhmAYyzoMQBgCIAi3S2ACCCAAlIgAgiAEObMgOZjLE9ZuWeyjnxhnY6Yf+2POOwAABQgAKAACAAAKEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20N2O8/c1-9(23)21-15-6-20-14-4-12(7-22)5-16(28-11(3)25)17(14)13(8-27-10(2)24)19(26,29-20)18(15)21/h4-5,7,13,15,18,26H,6,8H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
UQFWYBFSFRFIBD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.5

> <PUBCHEM_EXACT_MASS>
404.121966

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20N2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
404.3707

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

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

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.121966

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  3
15  19  3
16  17  8
16  20  8
17  21  8
13  2  3
20  23  8
21  24  8
23  24  8
11  9  3

$$$$