17876638
  -OEChem-04262413212D

 53 53  0     0  0  0  0  0  0999 V2000
   10.6863    3.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    4.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    3.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    4.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    5.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    5.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    5.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0747    6.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    6.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2087    7.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203    4.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9542    3.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5523    4.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2222    3.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0135    2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7456    5.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    2.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    1.8673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    2.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853    6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    5.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6853    6.8673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    7.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1306    7.5576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.8673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072    7.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101    7.9499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2188    4.6999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4218    4.6999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5557    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3528    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8623    3.6880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0893    4.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2423    4.7619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9122    4.2619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6853    3.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5322    3.1880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17876638

> <PUBCHEM_COMPOUND_CANONICALIZED>
0

> <PUBCHEM_CACTVS_COMPLEXITY>
219

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAAAAAAAHgAAAAAACCjhgAYDAAIABAAgAAAAJAAAAAAAAAAAAAAAAAABAAIAgAAAAAAAAAACAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22N2.C4H10O2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;1-5-3-4-6-2/h12-13H,1-10H2;3-4H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
FMCDIEYYPXWZQF-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
296.246378268

> <PUBCHEM_MOLECULAR_FORMULA>
C17H32N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
296.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCOC.C1CCC(CC1)N=C=NC2CCCCC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCOC.C1CCC(CC1)N=C=NC2CCCCC2

> <PUBCHEM_CACTVS_TPSA>
43.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.246378268

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$