10475633
  -OEChem-05122417542D

 64 68  0     0  0  0  0  0  0999 V2000
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    5.4547   -3.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1240   -2.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4263    0.4921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2454    2.2147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0536    4.1461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5187   -3.8223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8068   -4.8023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5221   -0.3882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6054   -1.1809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5752   -2.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2200   -1.5893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860    0.7972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    0.3287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5391   -0.8725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4557   -0.0798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6892    4.6478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3 17  1  0  0  0  0
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  5 54  1  0  0  0  0
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  7  9  1  0  0  0  0
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  8 30  1  0  0  0  0
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 23 24  1  0  0  0  0
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 25 56  1  0  0  0  0
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 28 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10475633

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
598

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAASAAAAAwYMGDAAAAAAAAAAAAHgAQBAAADYzBgAQCCALABAAIAAEQEAAAAAAAAAAAAIEIAAAQQBIAgAAWAAAEFgCEAAGYyOCOAAAAAAAAAABAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H36N2O4/c1-20(2,23)13-24-19(25)12-14-3-5-21(6-4-14)26-22(28-27-21)17-8-15-7-16(10-17)11-18(22)9-15/h14-18H,3-13,23H2,1-2H3,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
VXYZBLXGCYNIHP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
392.26750763

> <PUBCHEM_MOLECULAR_FORMULA>
C22H36N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
392.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(CNC(=O)CC1CCC2(CC1)OC3(C4CC5CC(C4)CC3C5)OO2)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(CNC(=O)CC1CCC2(CC1)OC3(C4CC5CC(C4)CC3C5)OO2)N

> <PUBCHEM_CACTVS_TPSA>
82.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.26750763

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$