13854
 OpenBabel05082101102D

 12 12  0  0  0  0  0  0  0  0999 V2000
    5.3122    0.4885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    1.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.0632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    1.5810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6980   -0.7871    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  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13854

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
72.5

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiIAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQAAAACAjhlgY8gJLJkACoATx3xACCgCA3AiAI2aG4ZNgIIPLAlbGEAQhgkADIyYYYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1H-pyrrole-2-carbaldehyde

>  <PUBCHEM_IUPAC_CAS_NAME>
1H-pyrrole-2-carboxaldehyde

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1<I>H</I>-pyrrole-2-carbaldehyde

>  <PUBCHEM_IUPAC_NAME>
1H-pyrrole-2-carbaldehyde

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1H-pyrrole-2-carbaldehyde

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1H-pyrrole-2-carbaldehyde

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H

>  <PUBCHEM_IUPAC_INCHIKEY>
ZSKGQVFRTSEPJT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.6

>  <PUBCHEM_EXACT_MASS>
95.037114

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H5NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
95.1

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CNC(=C1)C=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CNC(=C1)C=O

>  <PUBCHEM_CACTVS_TPSA>
32.9

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
95.037114

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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

$$$$
