61240
 OpenBabel05082101102D

 18 18  0  0  0  0  0  0  0  0999 V2000
    4.7770   -0.9688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    0.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    1.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    1.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -1.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290   -1.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7271    0.2177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7730    1.0933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    1.1392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61240

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
122

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiIAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAAAAAACAzBlgQ+gJMMEACoAbR3RACCgCA3AiAI2CG4ZNgIIPLAlbGEAQhggADIyYcYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H9NO/c1-6(9)7-4-3-5-8(7)2/h3-5H,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
NZFLWVDXYUGFAV-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.7

>  <PUBCHEM_EXACT_MASS>
123.068414

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H9NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
123.15

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CC=CN1C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC=CN1C

>  <PUBCHEM_CACTVS_TPSA>
22

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
123.068414

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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  5  8
3  4  8
4  6  8
5  6  8

$$$$
