20070698
  -OEChem-04232418592D

 42 42  0     0  0  0  0  0  0999 V2000
    6.6853    3.9750    0.0000 I   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
    7.6853    3.9750    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
    7.6853    3.3550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3053    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6853    4.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  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
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20070698

> <PUBCHEM_COMPOUND_CANONICALIZED>
0

> <PUBCHEM_CACTVS_COMPLEXITY>
203

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzAAAAAgAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAAAAAAAHAAgAAAACCjBAAQDAAIAAAAgAAAAJAAAAAAAAAAAAAAAAAAAAAIAgAAAAAAAAAAAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22N2.CH3I/c1-3-7-12(8-4-1)14-11-15-13-9-5-2-6-10-13;1-2/h12-13H,1-10H2;1H3

> <PUBCHEM_IUPAC_INCHIKEY>
QTDJBGIFENXFBW-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
348.10625

> <PUBCHEM_MOLECULAR_FORMULA>
C14H25IN2

> <PUBCHEM_MOLECULAR_WEIGHT>
348.27

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

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

> <PUBCHEM_CACTVS_TPSA>
24.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.10625

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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

$$$$