8027
 OpenBabel05082101102D

 10 10  0  0  0  0  0  0  0  0999 V2000
    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
    2.0000    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
    2.3090    1.0794    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
    4.2077   -0.0632    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
    3.6734    1.5810    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
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8027

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
22.8

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiAAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAAQAAAACADBEgQ8gJLJkACgADBnRACCgCAxAiAI2aA4ZJgIIMBAgYEEAAhAEADAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
pyrrole

>  <PUBCHEM_IUPAC_CAS_NAME>
1H-pyrrole

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

>  <PUBCHEM_IUPAC_NAME>
1H-pyrrole

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1H-pyrrole

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pyrrole

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H

>  <PUBCHEM_IUPAC_INCHIKEY>
KAESVJOAVNADME-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
0.7

>  <PUBCHEM_EXACT_MASS>
67.042199

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H5N

>  <PUBCHEM_MOLECULAR_WEIGHT>
67.09

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CNC=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CNC=C1

>  <PUBCHEM_CACTVS_TPSA>
15.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
67.042199

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <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>
1  2  8
1  3  8
2  4  8
3  5  8
4  5  8

$$$$
