15051738
  -OEChem-06201307212D

 66 69  0     1  0  0  0  0  0999 V2000
    5.2678    3.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    0.7408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3937   -0.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -1.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6012    0.1750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6073   -2.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1567    3.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2253    0.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -0.1246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0045    2.6727    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.3370   -2.2431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105    0.4636    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2969    0.8703    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7456    1.7068    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4015    1.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4503    0.6621    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2275    1.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -1.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8691    2.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5027   -0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2536    1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5121    3.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9154    1.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5421    2.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4460   -1.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1684    3.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870    0.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9346   -0.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9204   -1.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2679   -2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2537   -2.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6013   -3.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5871   -3.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9347   -4.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5880   -0.0282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6769    0.8704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992    2.4764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    1.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167    0.4099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8873   -0.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3214   -0.9294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9252    0.3024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -0.5261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -1.2075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -1.7593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2832    3.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5274    1.8177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9440    4.2470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3246   -1.0418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9382   -1.5505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3695   -2.8623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8570   -1.9054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5303   -0.9871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9167   -0.4784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6580   -2.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2716   -2.6560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8637   -2.0926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2501   -1.5839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9914   -3.2528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6049   -3.7615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1970   -3.1981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5835   -2.6894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3533   -4.4625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1501   -4.8284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5160   -4.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 43  1  0  0  0  0
  3 20  1  0  0  0  0
  3 26  1  0  0  0  0
  4 18  2  0  0  0  0
  5 21  1  0  0  0  0
  5 28  1  0  0  0  0
  6 26  2  0  0  0  0
  7 27  2  0  0  0  0
  8 28  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 11 26  1  0  0  0  0
 11 52  1  0  0  0  0
 11 53  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
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 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
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 20 42  1  0  0  0  0
 21 24  2  0  0  0  0
 22 44  1  0  0  0  0
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 23 25  2  0  0  0  0
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 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
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 30 55  1  0  0  0  0
 31 32  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 33  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 33 34  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
 34 35  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15051738

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
840

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAAAAAAAAAAAAAAFgAAAAAAAAA8WIAABYAWAACxAAAAHgAUCAAADSzhmAYyzoNQBgCIAi3S2ACCCAAlIgAgiAEObMkOZjLE9ZueeyjnxhnY6Yf+2POOwAABQgAKAACAAAKEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H31N3O8/c1-3-4-5-6-7-8-20(30)34-19-10-15(12-28)9-17-21(19)16(13-33-23(25)31)24(32)22-18(11-26(17)35-24)27(22)14(2)29/h9-10,12,16,18,22,32H,3-8,11,13H2,1-2H3,(H2,25,31)

> <PUBCHEM_IUPAC_INCHIKEY>
GMYMEWGVVFQDFS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
489.211115

> <PUBCHEM_MOLECULAR_FORMULA>
C24H31N3O8

> <PUBCHEM_MOLECULAR_WEIGHT>
489.51824

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC(=O)OC1=CC(=CC2=C1C(C3(C4C(N4C(=O)C)CN2O3)O)COC(=O)N)C=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC(=O)OC1=CC(=CC2=C1C(C3(C4C(N4C(=O)C)CN2O3)O)COC(=O)N)C=O

> <PUBCHEM_CACTVS_TPSA>
149

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
489.211115

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  3
16  20  3
17  19  8
17  21  8
19  23  8
14  2  3
21  24  8
23  25  8
24  25  8
12  9  3

$$$$