178134
  -OEChem-04242417262D

 31 31  0     0  0  0  0  0  0999 V2000
    5.2791    3.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    1.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    0.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380    0.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    2.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.2133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -0.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.5481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.2384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    2.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666    0.0584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478    0.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5497    1.2377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464    1.2377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    0.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296    0.0584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3025    2.6524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.6307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.6307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
178134

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
243

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQAAAADAjhngYygJPMEACoAy1y1ACCgCAlAiAA2KE4ZNgIYPrAlZGUAYhglgDIycccAAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-formyl-2,5-dimethyl-pyrrol-1-yl)ethyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-formyl-2,5-dimethyl-1-pyrrolyl)ethyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-formyl-2,5-dimethylpyrrol-1-yl)ethyl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-formyl-2,5-dimethylpyrrol-1-yl)ethyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-methanoyl-2,5-dimethyl-pyrrol-1-yl)ethyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-formyl-2,5-dimethyl-pyrrol-1-yl)ethyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H16N2O2/c1-8-6-11(7-14)9(2)13(8)5-4-12-10(3)15/h6-7H,4-5H2,1-3H3,(H,12,15)

> <PUBCHEM_IUPAC_INCHIKEY>
ZUQSGZULKDDMEW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.2

> <PUBCHEM_EXACT_MASS>
208.121177757

> <PUBCHEM_MOLECULAR_FORMULA>
C11H16N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
208.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(N1CCNC(=O)C)C)C=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(N1CCNC(=O)C)C)C=O

> <PUBCHEM_CACTVS_TPSA>
51.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.121177757

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3  6  8
3  7  8
6  8  8
7  10  8
8  10  8

$$$$