96706
  -OEChem-06191319092D

 12 12  0     0  0  0  0  0  0999 V2000
    5.3122    0.5282    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7770   -1.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.4197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -0.1410    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6180    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    1.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.0235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    1.6207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
96706

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
98.7

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHAAUAAAACADBEgQ9sJLZ0AChADJnZwCCgCmxAiAo2aA4ZJqIIMBAgYEEAAhAEALAQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H4N2O2/c7-6(8)4-2-1-3-5-4/h1-3,5H

> <PUBCHEM_IUPAC_INCHIKEY>
FTBBGQKRYUTLMP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
112.027277

> <PUBCHEM_MOLECULAR_FORMULA>
C4H4N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
112.08676

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CNC(=C1)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CNC(=C1)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
61.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
112.027277

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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  5  8
3  7  8
5  6  8
6  8  8
7  8  8

$$$$