776830
  -OEChem-04262419532D

 30 31  0     0  0  0  0  0  0999 V2000
    2.5369    0.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    1.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600    1.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    2.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    2.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291    1.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5089    1.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334    3.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046    3.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.1956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375    1.0747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6187    1.4728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2206    2.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173    2.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    1.4728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005    1.0747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -2.9244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2 17  1  0  0  0  0
  2 30  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
776830

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
284

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgAACAAADAyBngAyzpMMEgCoAyTyTACCgCAlIiAImCE3bNgKJvLSlZOEcQhkwBHY2Ye87CTOIAAAQAAAEABAAACAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2,5-dimethylpyrrol-1-yl)-4-hydroxy-benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2,5-dimethyl-1-pyrrolyl)-4-hydroxybenzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2,5-dimethylpyrrol-1-yl)-4-hydroxybenzoic acid

> <PUBCHEM_IUPAC_NAME>
3-(2,5-dimethylpyrrol-1-yl)-4-hydroxybenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2,5-dimethylpyrrol-1-yl)-4-oxidanyl-benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2,5-dimethylpyrrol-1-yl)-4-hydroxy-benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H13NO3/c1-8-3-4-9(2)14(8)11-7-10(13(16)17)5-6-12(11)15/h3-7,15H,1-2H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
VGMWQYFVGDAXSK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
231.08954328

> <PUBCHEM_MOLECULAR_FORMULA>
C13H13NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
231.25

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

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

> <PUBCHEM_CACTVS_TPSA>
62.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
231.08954328

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
10  14  8
11  15  8
14  16  8
15  16  8
4  5  8
4  6  8
5  8  8
6  9  8
7  10  8
7  11  8
8  9  8

$$$$