13220327
 OpenBabel05082101102D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.7281   -1.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.4197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245    1.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956    1.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    0.4487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6782    0.0674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7240    0.9430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8484    0.9889    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  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  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>
13220327

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
122

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiIAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQAAAACAyBlgAygJLJkACoAaRyRACCgCAnAiAImSGwZNgIIPLAlbGEAQhgkADIyYcYiQAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(5-methyl-1H-pyrrol-2-yl)ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-(5-methyl-1H-pyrrol-2-yl)ethanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-(5-methyl-1<I>H</I>-pyrrol-2-yl)ethanone

>  <PUBCHEM_IUPAC_NAME>
1-(5-methyl-1H-pyrrol-2-yl)ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(5-methyl-1H-pyrrol-2-yl)ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(5-methyl-1H-pyrrol-2-yl)ethanone

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

>  <PUBCHEM_IUPAC_INCHIKEY>
VODXUZDKSDHLHT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.1

>  <PUBCHEM_EXACT_MASS>
123.068414

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H9NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
123.15

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(N1)C(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(N1)C(=O)C

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

$$$$
