10909522
 OpenBabel05082101102D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.7320   -1.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850    0.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2414    0.8205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725    1.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012    2.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016    2.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    0.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.9825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10909522

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
129

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiIAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACADBgAQCAAMAAACIACFWUAAAAAAgAgAIAAAIAAgAAAAAAQAEAAAABgCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,3-dihydropyrrol-1-yl)ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(2,3-dihydropyrrol-1-yl)ethanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,3-dihydropyrrol-1-yl)ethanone

>  <PUBCHEM_IUPAC_NAME>
1-(2,3-dihydropyrrol-1-yl)ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2,3-dihydropyrrol-1-yl)ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-pyrrolin-1-yl)ethanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H9NO/c1-6(8)7-4-2-3-5-7/h2,4H,3,5H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
CMFWLOPIOWBYCM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.2

>  <PUBCHEM_EXACT_MASS>
111.068414

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H9NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
111.14

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N1CCC=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1CCC=C1

>  <PUBCHEM_CACTVS_TPSA>
20.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
111.068414

>  <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

$$$$
