21695694
  -OEChem-04232412412D

 47 47  0     0  0  0  0  0  0999 V2000
    7.2222    4.4875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    2.9875    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
    9.8203    3.9875    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
    8.9542    4.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0882    3.9875    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
    9.3528    4.9624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5557    4.9624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3572    4.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203    3.3675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6853    4.1775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 47  1  0  0  0  0
  2 20  2  0  0  0  0
  3  6  1  0  0  0  0
  3 18  2  0  0  0  0
  4  7  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  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
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21695694

> <PUBCHEM_COMPOUND_CANONICALIZED>
0

> <PUBCHEM_CACTVS_COMPLEXITY>
244

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAAAAAAAHgAQCAAACCjBgAQBCAJAAgAoAACQLAAAAAAAAAAAAICAAAACAAIAgAAAAAAAAAAAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22N2.C2H5NO2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;3-1-2(4)5/h12-13H,1-10H2;1,3H2,(H,4,5)

> <PUBCHEM_IUPAC_INCHIKEY>
DPLRGNBZWNDDSR-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
281.21032711

> <PUBCHEM_MOLECULAR_FORMULA>
C15H27N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
281.39

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

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

> <PUBCHEM_CACTVS_TPSA>
88

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
281.21032711

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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

$$$$