16683962
  -OEChem-05142410512D

 17 16  0     0  0  0  0  0  0999 V2000
    3.7320    0.7500    0.0000 Al  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  3  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16683962

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
77.3

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHCAAAAAAAACAAAACAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diethylalumanylformonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
diethylalumanylformonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
diethylalumanylformonitrile

> <PUBCHEM_IUPAC_NAME>
diethylalumanylformonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
diethylalumanylmethanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
diethylalumanylformonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C2H5.CN.Al/c3*1-2;/h2*1H2,2H3;;

> <PUBCHEM_IUPAC_INCHIKEY>
KWMUAEYVIFJZEB-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
111.0628627

> <PUBCHEM_MOLECULAR_FORMULA>
C5H10AlN

> <PUBCHEM_MOLECULAR_WEIGHT>
111.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC[Al](CC)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[Al](CC)C#N

> <PUBCHEM_CACTVS_TPSA>
23.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
111.0628627

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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

$$$$