61882230
  -OEChem-06192423232D

 32 31  0     0  0  0  0  0  0999 V2000
    8.0622   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -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
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2803    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  3  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 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
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61882230

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
205

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAADQDhgAYCAALABAAYBAEQEAAAAAAAAAAAAIEIAAACgAAAAAAHAAAEFgCQAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-cyano-N-(2-isopentyloxyethyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-cyano-N-[2-(3-methylbutoxy)ethyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-cyano-<I>N</I>-[2-(3-methylbutoxy)ethyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-cyano-N-[2-(3-methylbutoxy)ethyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-cyano-N-[2-(3-methylbutoxy)ethyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-cyano-N-(2-isoamoxyethyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18N2O2/c1-9(2)4-7-14-8-6-12-10(13)3-5-11/h9H,3-4,6-8H2,1-2H3,(H,12,13)

> <PUBCHEM_IUPAC_INCHIKEY>
XLNKKQJIZPBVIA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
198.136827821

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
198.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCOCCNC(=O)CC#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CCOCCNC(=O)CC#N

> <PUBCHEM_CACTVS_TPSA>
62.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.136827821

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
