12253
  -OEChem-11232513272D

 15 14  0     0  0  0  0  0  0999 V2000
    2.8660   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12253

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
51.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAAAADBgAQCAALAAAAIAAEQEAAAAAAAAAAAAIAIAAAAAAAAAAAAAAAAFgCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-ethylacetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-ethylacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-ethylacetamide

> <PUBCHEM_IUPAC_NAME>
N-ethylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-ethylethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-ethylacetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H9NO/c1-3-5-4(2)6/h3H2,1-2H3,(H,5,6)

> <PUBCHEM_IUPAC_INCHIKEY>
PMDCZENCAXMSOU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
87.068413911

> <PUBCHEM_MOLECULAR_FORMULA>
C4H9NO

> <PUBCHEM_MOLECULAR_WEIGHT>
87.12

> <PUBCHEM_SMILES>
CCNC(=O)C

> <PUBCHEM_CONNECTIVITY_SMILES>
CCNC(=O)C

> <PUBCHEM_CACTVS_TPSA>
29.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
87.068413911

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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

$$$$
