15541
  -OEChem-06091516312D

 47 49  0     1  0  0  0  0  0999 V2000
    6.3981    0.8969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.1031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1580   -1.1378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497   -2.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1465    1.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6497    1.9315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.1272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.3969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5320   -0.6031    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6381    0.9316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6381   -1.1378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -0.6239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320    0.4177    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2641    0.3969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2641   -0.6031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1580    0.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0641   -0.6239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0641    0.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895    2.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9282   -1.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386    1.2469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386   -1.4531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042    1.2467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792   -1.4405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7356   -1.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7356    1.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2575   -1.4531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1902    2.2353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -1.7472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0605   -1.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6750    0.3116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2732    1.0014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1902   -2.4415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298    0.6131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    1.7069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057    2.9748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562    2.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    1.9082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.0925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.3227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.1687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6161   -1.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4639   -1.4393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2403   -0.5915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
 13  4  1  1  0  0  0
  4 36  1  0  0  0  0
 15  5  1  6  0  0  0
  5 37  1  0  0  0  0
 16  6  1  6  0  0  0
  6 38  1  0  0  0  0
  7 18  2  0  0  0  0
 12  8  1  6  0  0  0
  8 21  1  0  0  0  0
  8 31  1  0  0  0  0
 14  9  1  6  0  0  0
  9 22  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  6  0  0  0
 11 13  1  0  0  0  0
 11 25  1  1  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 30  1  6  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  1  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15541

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
478

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAAAAAAAAAAAAAAAAAAAAAAAAAA0SIAAAAAAAACQAAAAHgAQCAAACDzxgAcCCALABgAIAIAQAAIAAAAAAAAAAIFIAAATEBYAwAQnQAAHMAAXAAHwcA8AAAAAAAAAAAACgAAUCACgAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UNFWWIHTNXNPBV-WXKVUWSESA-N

> <PUBCHEM_XLOGP3_AA>
-3.1

> <PUBCHEM_EXACT_MASS>
332.158351

> <PUBCHEM_MOLECULAR_FORMULA>
C14H24N2O7

> <PUBCHEM_MOLECULAR_WEIGHT>
332.34956

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
332.158351

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  24  6
11  25  5
17  30  6
19  23  5
13  4  5
15  5  6
16  6  6
12  8  6
14  9  6

$$$$
