44448710
  -OEChem-04242422482D

 23 22  0     0  0  0  0  0  0999 V2000
    2.0000   -0.0600    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  3  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44448710

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
159

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAwAAAACADDgAQAAALAAABIGAEQEAgAAAAAAAAAAIAIAAAAAAIAgAAEAAAAFgCAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-hex-5-ynyl-2-iodo-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-hex-5-ynyl-2-iodoacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-hex-5-ynyl-2-iodoacetamide

> <PUBCHEM_IUPAC_NAME>
N-hex-5-ynyl-2-iodoacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-hex-5-ynyl-2-iodanyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-hex-5-ynyl-2-iodo-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H12INO/c1-2-3-4-5-6-10-8(11)7-9/h1H,3-7H2,(H,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
YCRUVTMZPHEOAM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
264.99636

> <PUBCHEM_MOLECULAR_FORMULA>
C8H12INO

> <PUBCHEM_MOLECULAR_WEIGHT>
265.09

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCCCNC(=O)CI

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCCCNC(=O)CI

> <PUBCHEM_CACTVS_TPSA>
29.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.99636

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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

$$$$
