12473
  -OEChem-05302104172D

 13 13  0     0  0  0  0  0  0999 V2000
    5.3122    0.5282    0.0000 O   0  0  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
    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
    4.5691   -0.1410    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
    5.9019    0.3366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12473

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
103

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQCAAACAjBlgQ8iJLJkgCoATT3TASCgCA3AiAI2aG4bNgKJvLAlbGEUQhk0AHY2YaYEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1H-pyrrole-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1H-pyrrole-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1<I>H</I>-pyrrole-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1H-pyrrole-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1H-pyrrole-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1H-pyrrole-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8)

> <PUBCHEM_IUPAC_INCHIKEY>
WRHZVMBBRYBTKZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.8

> <PUBCHEM_EXACT_MASS>
111.032028402

> <PUBCHEM_MOLECULAR_FORMULA>
C5H5NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
111.10

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

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

> <PUBCHEM_CACTVS_TPSA>
53.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
111.032028402

> <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  4  8
3  6  8
4  5  8
5  7  8
6  7  8

$$$$
