24858733
  -OEChem-05251319322D

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    6.5881    2.8396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8071   -0.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203   -1.9584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026   -2.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7140   -1.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9215   -0.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4770    2.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1267    3.7855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7215   -0.9404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3247    1.8570    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.5308   -0.3521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6172    0.0546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0659    0.8910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7218    1.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7706   -0.1536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5478    0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1894    1.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148   -1.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8230   -1.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5739    0.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8324    2.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8624    2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2357    1.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -2.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068   -3.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8271   -3.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4887    2.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1033    3.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073   -0.6978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8407    0.4003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6195    1.6606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020    1.0302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3370   -0.4058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2076   -1.0767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6417   -1.7452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455   -0.5133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6035    2.8050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8477    1.0020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7464   -2.2254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5327   -0.7448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404   -3.5334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -4.3519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732   -4.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522   -1.8989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -3.0317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749   -3.8451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3935   -3.5309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0793   -2.7123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5866    3.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4916    3.9636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6200    3.8686    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
 13  2  1  1  0  0  0
  2 37  1  0  0  0  0
  3 18  1  0  0  0  0
  3 24  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  1  0  0  0  0
  5 40  1  0  0  0  0
  6 20  1  0  0  0  0
  6 41  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 28  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  6  0  0  0
 12 14  1  0  0  0  0
 12 31  1  6  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  1  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
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  2  0  0  0  0
 21 38  1  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24858733

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
696

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgAECAAADWzhmAYyzoMQBgCIAiTSWACCAAAlIgAgiAEObMgKdjLC9ZuccQhnxhnY+Yf+2POOwAABQgAKAACAAAKEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H24N2O8/c1-18(2,3)28-17(25)21-12-7-20-11-5-9(16(24)27-4)6-13(23)14(11)10(8-22)19(26,29-20)15(12)21/h5-6,10,12,15,22-23,26H,7-8H2,1-4H3/t10-,12+,15+,19-,21?/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SAKHZSRKHMGHAA-YTZNEEGLSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
408.153266

> <PUBCHEM_MOLECULAR_FORMULA>
C19H24N2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
408.40246

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)OC(=O)N1C2C1C3(C(C4=C(C=C(C=C4O)C(=O)OC)N(C2)O3)CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)OC(=O)N1[C@@H]2[C@H]1[C@]3([C@@H](C4=C(C=C(C=C4O)C(=O)OC)N(C2)O3)CO)O

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.153266

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  30  6
12  31  6
15  19  5
16  17  8
16  20  8
17  21  8
13  2  5
20  23  8
21  22  8
22  23  8

$$$$