14079
  -OEChem-11232502452D

 15 15  0     0  0  0  0  0  0999 V2000
    4.7770   -1.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.4197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    1.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.0235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    1.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7271    0.0674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7730    0.9430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    0.9889    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  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14079

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
101

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiIAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQAAAACAzBlgQ+gJLJkACoAbR3RACCgCA3AiAI2aG4ZNgIIPLAlbGEAQhgkADIyYcYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(1H-pyrrol-2-yl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-(1H-pyrrol-2-yl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(1<I>H</I>-pyrrol-2-yl)ethanone

> <PUBCHEM_IUPAC_NAME>
1-(1H-pyrrol-2-yl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(1H-pyrrol-2-yl)ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(1H-pyrrol-2-yl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
IGJQUJNPMOYEJY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.9

> <PUBCHEM_EXACT_MASS>
109.052763847

> <PUBCHEM_MOLECULAR_FORMULA>
C6H7NO

> <PUBCHEM_MOLECULAR_WEIGHT>
109.13

> <PUBCHEM_SMILES>
CC(=O)C1=CC=CN1

> <PUBCHEM_CONNECTIVITY_SMILES>
CC(=O)C1=CC=CN1

> <PUBCHEM_CACTVS_TPSA>
32.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
109.052763847

> <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

> <PUBCHEM_BONDANNOTATIONS>
2  3  8
2  6  8
3  4  8
4  7  8
6  7  8

$$$$
