61260
 OpenBabel05082101102D

 18 18  0  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
    5.3122    0.5282    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
    3.3090    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.2192    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
    5.6033    1.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8237    0.9099    0.0000 H   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
    6.0717   -0.3705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8530    0.0276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4549    0.8088    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
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61260

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
112

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiIAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQAAAACAzBlgQ+gJLJkACoAbR3RACCgCA3AiAI2aG4ZNgIIPLAlbGEAQhgkADIyYcYgQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(1H-pyrrol-2-yl)propan-1-one

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

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

>  <PUBCHEM_IUPAC_NAME>
1-(1H-pyrrol-2-yl)propan-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(1H-pyrrol-2-yl)propan-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(1H-pyrrol-2-yl)propan-1-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H9NO/c1-2-7(9)6-4-3-5-8-6/h3-5,8H,2H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
AEJPPSRYXGEVDT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.4

>  <PUBCHEM_EXACT_MASS>
123.068414

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H9NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
123.15

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)C1=CC=CN1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)C1=CC=CN1

>  <PUBCHEM_CACTVS_TPSA>
32.9

>  <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  8  8
3  6  8
6  9  8
8  9  8

$$$$
