61988
 OpenBabel05082101102D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.8340   -0.7188    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
    2.8660   -1.0194    0.0000 C   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
    2.0570    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
    2.0000   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692    0.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -1.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -0.9118    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
    3.7304    2.0210    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
    1.6900   -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
    5.7841    0.4677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8300    1.3433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    1.3892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61988

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
133

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAAAAAACAzBlgQ+gJMMEACoAbR3RACCgCA3AiAI2CG4ZNgIIPLAlbGEAQhggADIyYcYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(1-ethylpyrrol-2-yl)ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(1-ethyl-2-pyrrolyl)ethanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(1-ethylpyrrol-2-yl)ethanone

>  <PUBCHEM_IUPAC_NAME>
1-(1-ethylpyrrol-2-yl)ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(1-ethylpyrrol-2-yl)ethanone

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H11NO/c1-3-9-6-4-5-8(9)7(2)10/h4-6H,3H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
HQADRFRTIALOCB-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1

>  <PUBCHEM_EXACT_MASS>
137.084064

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H11NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
137.18

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C=CC=C1C(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C=CC=C1C(=O)C

>  <PUBCHEM_CACTVS_TPSA>
22

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
137.084064

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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  4  8
2  5  8
4  6  8
5  7  8
6  7  8

$$$$
