58992338
  -OEChem-04242422482D

 14 13  0     0  0  0  0  0  0999 V2000
    2.0000   -0.1550    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  3  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58992338

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
124

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiIAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAwAAAACADDgAQAAALAAABIGAEQEAAAAAAAAAAAAIAIAAAAAAAAAAAAAAAAFgCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-iodo-N-prop-2-ynyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-iodo-N-prop-2-ynylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-iodo-<I>N</I>-prop-2-ynylacetamide

> <PUBCHEM_IUPAC_NAME>
2-iodo-N-prop-2-ynylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-iodanyl-N-prop-2-ynyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-iodo-N-propargyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H6INO/c1-2-3-7-5(8)4-6/h1H,3-4H2,(H,7,8)

> <PUBCHEM_IUPAC_INCHIKEY>
CSMMHDBFJDWUDO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.3

> <PUBCHEM_EXACT_MASS>
222.94941

> <PUBCHEM_MOLECULAR_FORMULA>
C5H6INO

> <PUBCHEM_MOLECULAR_WEIGHT>
223.01

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

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

> <PUBCHEM_CACTVS_TPSA>
29.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.94941

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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

$$$$
