579338
 OpenBabel05082101102D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.3692    0.9285    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
    2.0000   -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
    4.6261    0.2593    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
    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
    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
    4.7550   -0.3471    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  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  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 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
579338

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
103

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiIAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAAAAAACAjhlgY+gJMMEACoATx3xACCgCA3AiAI2CG4ZNgIIPLAlbGEAQhggADIyYYYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-ethylpyrrole-2-carbaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
1-ethyl-2-pyrrolecarboxaldehyde

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-ethylpyrrole-2-carbaldehyde

>  <PUBCHEM_IUPAC_NAME>
1-ethylpyrrole-2-carbaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-ethylpyrrole-2-carbaldehyde

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-ethylpyrrole-2-carbaldehyde

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

>  <PUBCHEM_IUPAC_INCHIKEY>
DVLGEHCERRWDIX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.8

>  <PUBCHEM_EXACT_MASS>
123.068414

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H9NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
123.15

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C=CC=C1C=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C=CC=C1C=O

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

$$$$
