53001
  -OEChem-05112401282D

 29 30  0     0  0  0  0  0  0999 V2000
    5.3147   -0.9588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    3.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    3.5412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.9588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -4.1612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -2.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -3.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    0.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    3.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -3.0414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593   -2.3511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366   -0.8762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381   -1.5664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -1.9456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -4.3682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    0.2312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177    0.2312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    1.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7177    1.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -3.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    4.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 17  1  0  0  0  0
  2 29  1  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 16  2  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53001

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
252

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgAACAAADAThmgY9npcMFgCoAjD3bAACiC01MqAJyAEeOMiObjKEPRqTeSCswBOYuaeI7CzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2-imidazol-1-ylethoxy)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-(1-imidazolyl)ethoxy]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(2-imidazol-1-ylethoxy)benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-(2-imidazol-1-ylethoxy)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-imidazol-1-ylethoxy)benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-imidazol-1-ylethoxy)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H12N2O3/c15-12(16)10-1-3-11(4-2-10)17-8-7-14-6-5-13-9-14/h1-6,9H,7-8H2,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
XQGZSYKGWHUSDH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.4

> <PUBCHEM_EXACT_MASS>
232.08479225

> <PUBCHEM_MOLECULAR_FORMULA>
C12H12N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
232.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C(=O)O)OCCN2C=CN=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C(=O)O)OCCN2C=CN=C2

> <PUBCHEM_CACTVS_TPSA>
64.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
232.08479225

> <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>
11  14  8
12  15  8
13  14  8
13  15  8
4  10  8
4  9  8
5  10  8
5  16  8
8  11  8
8  12  8
9  16  8

$$$$