59513364
  -OEChem-05102422492D

 36 37  0     0  0  0  0  0  0999 V2000
    4.5981    0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1900    0.0000 C   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    3.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    3.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    3.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    4.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    4.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 15  2  0  0  0  0
  2  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  CHG  1  14   1
M  END
> <PUBCHEM_COMPOUND_CID>
59513364

> <PUBCHEM_COMPOUND_CANONICALIZED>
0

> <PUBCHEM_CACTVS_COMPLEXITY>
229

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAAAAAAAHAAAAAAACCjBAAQBAAIAAAAgAAAAJAAAAAAAAAAAAAAAAAAAAAIAgAAAAAAAAAAAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H21N2/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13/h1,12-13H,2-10H2/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
FFRXLZVIESLXSE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
205.170473678

> <PUBCHEM_MOLECULAR_FORMULA>
C13H21N2+

> <PUBCHEM_MOLECULAR_WEIGHT>
205.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)N=C=NC2CC[CH+]CC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)N=C=NC2CC[CH+]CC2

> <PUBCHEM_CACTVS_TPSA>
24.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
205.170473678

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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

$$$$