15051725
  -OEChem-05251305002D

 60 63  0     1  0  0  0  0  0999 V2000
    5.2678    2.4723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868   -0.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3937   -1.9735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -3.0302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6012   -1.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7116   -1.6669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1567    2.3335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6073   -3.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2253   -0.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4211    4.0452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -1.3076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0045    1.4897    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.3370   -3.4261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105   -0.7194    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2969   -0.3126    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7456    0.5238    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4015    0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4503   -0.5209    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2275    0.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8691    1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -2.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5027   -1.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2536   -0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5121    1.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7456   -1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5421    1.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9154    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0385   -2.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1684    2.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4460   -2.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870   -1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9346   -2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7830    3.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7713    2.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880   -1.2112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769   -0.3125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    0.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167   -0.7730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8873   -1.4439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3214   -2.1124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2832    2.4378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -1.7091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -2.3905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -2.9423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5274    0.6348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001   -1.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6001   -2.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4769   -2.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3680    3.0731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6250    2.7846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3695   -4.0452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8570   -3.0884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3532   -2.3290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1500   -2.6948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5159   -1.8980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6767    2.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3841    2.8658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8659    3.5732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 26  1  0  0  0  0
  3 22  1  0  0  0  0
  3 31  1  0  0  0  0
  4 21  2  0  0  0  0
  5 23  1  0  0  0  0
  5 32  1  0  0  0  0
  6 26  2  0  0  0  0
  7 30  1  0  0  0  0
  7 34  1  0  0  0  0
  8 31  2  0  0  0  0
  9 32  2  0  0  0  0
 10 34  2  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 17  1  0  0  0  0
 12 20  1  0  0  0  0
 13 31  1  0  0  0  0
 13 53  1  0  0  0  0
 13 54  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 40  1  0  0  0  0
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 20 24  1  0  0  0  0
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 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 28  2  0  0  0  0
 24 27  2  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
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 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
 32 33  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
 34 35  1  0  0  0  0
 35 58  1  0  0  0  0
 35 59  1  0  0  0  0
 35 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15051725

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
927

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgAUAAAADSzhmAYyzoNQBACIAiXSWACCCAAhIgAgiAAObIkeZiLE8ZufOijnxhnc6Afw0PMOwAABQgAKAACAAAKEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25N3O10/c1-10(26)25-17-7-24-16-5-14(8-31-11(2)27)6-18(33-12(3)28)19(16)15(9-32-21(23)30)22(35-24,20(17)25)34-13(4)29/h5-6,15,17,20H,7-9H2,1-4H3,(H2,23,30)

> <PUBCHEM_IUPAC_INCHIKEY>
VWUMRNGJCUANDF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
491.153994

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25N3O10

> <PUBCHEM_MOLECULAR_WEIGHT>
491.448

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

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

> <PUBCHEM_CACTVS_TPSA>
164

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
491.153994

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  11  3
15  17  3
18  22  3
19  20  8
19  23  8
16  2  3
20  24  8
23  28  8
24  27  8
27  28  8

$$$$