7304
  -OEChem-11232504282D

 13 13  0     0  0  0  0  0  0999 V2000
    2.8090   -0.2694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077    0.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890   -1.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4290   -1.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    1.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    1.7710    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  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7304

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
37.2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiAAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAAAAAAACADBEgQ+gJMMEACgADBnRACCgCAxAiAI2CA4ZJgIIMBAgYEEAAhAAADAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methylpyrrole

> <PUBCHEM_IUPAC_CAS_NAME>
1-methylpyrrole

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-methylpyrrole

> <PUBCHEM_IUPAC_NAME>
1-methylpyrrole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methylpyrrole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methylpyrrole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
OXHNLMTVIGZXSG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.2

> <PUBCHEM_EXACT_MASS>
81.057849228

> <PUBCHEM_MOLECULAR_FORMULA>
C5H7N

> <PUBCHEM_MOLECULAR_WEIGHT>
81.12

> <PUBCHEM_SMILES>
CN1C=CC=C1

> <PUBCHEM_CONNECTIVITY_SMILES>
CN1C=CC=C1

> <PUBCHEM_CACTVS_TPSA>
4.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
81.057849228

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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  5  8
3  6  8
5  6  8

$$$$
