10927
 OpenBabel05082101102D

 15 14  0  0  0  0  0  0  0  0999 V2000
    3.4030   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  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
M  END
>  <PUBCHEM_COMPOUND_CID>
10927

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
51.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAACACBgAACAABAAAAIAAEQEAAAAAAAAAAAAAEAAAAAABAAgAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
butanamide

>  <PUBCHEM_IUPAC_CAS_NAME>
butanamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
butanamide

>  <PUBCHEM_IUPAC_NAME>
butanamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
butanamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
butyramide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)

>  <PUBCHEM_IUPAC_INCHIKEY>
DNSISZSEWVHGLH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
-0.2

>  <PUBCHEM_EXACT_MASS>
87.068414

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H9NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
87.12

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC(=O)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC(=O)N

>  <PUBCHEM_CACTVS_TPSA>
43.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
87.068414

>  <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

$$$$
