18745
 OpenBabel05082101102D

 22 21  0  0  0  0  0  0  0  0999 V2000
    2.0000   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 N   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
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    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
    3.7690    0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611   -0.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081   -1.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    1.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7881    1.6530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5611    0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  3  0  0  0  0
  2 10  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
18745

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
192

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHAAAAAAADgCBAAACAAAAAAAQBAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAgAAAAJgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2,3,3-tetramethylbutanedinitrile

>  <PUBCHEM_IUPAC_CAS_NAME>
2,2,3,3-tetramethylbutanedinitrile

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2,2,3,3-tetramethylbutanedinitrile

>  <PUBCHEM_IUPAC_NAME>
2,2,3,3-tetramethylbutanedinitrile

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2,3,3-tetramethylbutanedinitrile

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2,3,3-tetramethylsuccinonitrile

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H12N2/c1-7(2,5-9)8(3,4)6-10/h1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZVQXQPNJHRNGID-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.5

>  <PUBCHEM_EXACT_MASS>
136.100048

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H12N2

>  <PUBCHEM_MOLECULAR_WEIGHT>
136.19

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C#N)C(C)(C)C#N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C#N)C(C)(C)C#N

>  <PUBCHEM_CACTVS_TPSA>
47.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.100048

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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

$$$$
