213329
  -OEChem-05092421442D

 29 30  0     0  0  0  0  0  0999 V2000
    2.8660   -2.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    1.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    1.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    2.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8380    1.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    1.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    3.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625    3.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.1956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464    2.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2484    1.4728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296    1.0747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666    1.0747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9478    1.4728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5497    2.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.9244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 29  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
213329

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
257

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgAACAAADAiBngAyyJMMEgCoAyTyTACCgCAlAiAImCEwbNgIJvLAlZGEcQhkwAHI2Ye8yCCOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2,5-dimethylpyrrol-1-yl)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2,5-dimethyl-1-pyrrolyl)benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2,5-dimethylpyrrol-1-yl)benzoic acid

> <PUBCHEM_IUPAC_NAME>
3-(2,5-dimethylpyrrol-1-yl)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2,5-dimethylpyrrol-1-yl)benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2,5-dimethylpyrrol-1-yl)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H13NO2/c1-9-6-7-10(2)14(9)12-5-3-4-11(8-12)13(15)16/h3-8H,1-2H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
NJPUZFUOUGTNOV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
215.094628657

> <PUBCHEM_MOLECULAR_FORMULA>
C13H13NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
215.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(N1C2=CC=CC(=C2)C(=O)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(N1C2=CC=CC(=C2)C(=O)O)C

> <PUBCHEM_CACTVS_TPSA>
42.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
215.094628657

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
12  14  8
13  15  8
14  15  8
3  4  8
3  5  8
4  7  8
5  8  8
6  12  8
6  9  8
7  8  8
9  13  8

$$$$