522834
  -OEChem-05072416462D

 17 17  0     0  0  0  0  0  0999 V2000
    5.3122    0.5282    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
    2.3090    1.1191    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
    2.0000    0.1681    0.0000 C   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
    4.5691   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    1.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    1.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155    1.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    1.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    0.4202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.3689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1706   -1.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059   -1.7256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3834   -0.9902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  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
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  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>
522834

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
138

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiIAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACAzBgAQCAAIAAAAoAYAwBAAAAAAAAAAAAAEwAAAAABIAgAAAAAAAAAAAAAEYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3,4-dihydro-2H-pyrrol-5-yl)ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3,4-dihydro-2H-pyrrol-5-yl)ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3,4-dihydro-2<I>H</I>-pyrrol-5-yl)ethanone

> <PUBCHEM_IUPAC_NAME>
1-(3,4-dihydro-2H-pyrrol-5-yl)ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3,4-dihydro-2H-pyrrol-5-yl)ethanone

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
DQBQWWSFRPLIAX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.4

> <PUBCHEM_EXACT_MASS>
111.068413911

> <PUBCHEM_MOLECULAR_FORMULA>
C6H9NO

> <PUBCHEM_MOLECULAR_WEIGHT>
111.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=NCCC1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=NCCC1

> <PUBCHEM_CACTVS_TPSA>
29.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
111.068413911

> <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

$$$$