70638641
  -OEChem-05102421142D

 38 34  0     0  0  0  0  0  0999 V2000
    7.2222    7.3969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6111    1.9920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0877    0.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0877    3.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    6.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    5.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    5.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    4.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    4.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    4.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4902    6.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8790    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3562    6.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    6.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    6.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    6.5495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    5.8593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    6.5495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    4.3843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547    4.3843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9532    5.0746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    3.9920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    3.9920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802    6.9339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532    6.0869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8002    5.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690    1.5289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3421    0.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1890    0.4551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6246    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508    0.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0877    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6246    3.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5508    3.8600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0877    2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  3  0  0  0  0
  2 14  3  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70638641

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
44.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzgAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAHAAQAAAACACBAAACAAAAAAAQBAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
acetonitrile;ammonia;cyclohexane

> <PUBCHEM_IUPAC_CAS_NAME>
acetonitrile;ammonia;cyclohexane

> <PUBCHEM_IUPAC_NAME_MARKUP>
acetonitrile;azane;cyclohexane

> <PUBCHEM_IUPAC_NAME>
acetonitrile;azane;cyclohexane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
azane;cyclohexane;ethanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetonitrile;ammonia;cyclohexane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H12.2C2H3N.2H3N/c1-2-4-6-5-3-1;2*1-2-3;;/h1-6H2;2*1H3;2*1H3

> <PUBCHEM_IUPAC_INCHIKEY>
SMKMTTREWNELOT-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
200.20009678

> <PUBCHEM_MOLECULAR_FORMULA>
C10H24N4

> <PUBCHEM_MOLECULAR_WEIGHT>
200.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC#N.CC#N.C1CCCCC1.N.N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC#N.CC#N.C1CCCCC1.N.N

> <PUBCHEM_CACTVS_TPSA>
49.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
200.20009678

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
5

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$