70550001
  -OEChem-05062401462D

 42 42  0     1  0  0  0  0  0999 V2000
    7.9324    7.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7984    6.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987    3.2548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8987    4.7936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2003    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0663    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0663    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0663    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0663    6.1200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2003    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3343    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2003    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9324    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2003    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9324    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2003    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9324    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5897    3.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2077    3.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8987    4.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2003    2.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6769    2.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0663    6.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5803    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2003    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8203    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6443    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0243    1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6634    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4693    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6634    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4693    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5103    7.1569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6634    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8903    6.0831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4693    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987    2.6348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    3.6510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342    5.2952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 38  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  3 39  1  0  0  0  0
  4 19  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70550001

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
231

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgAQCAAADQDBmgQ/mJbJkgCoAjD3bAACgC2xEqAJyYEYMIiIaDKAHRCQYAAs0AMIiCeIyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
imidazole;2-(4-isobutylphenyl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1H-imidazole;2-[4-(2-methylpropyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1<I>H</I>-imidazole;2-[4-(2-methylpropyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
1H-imidazole;2-[4-(2-methylpropyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1H-imidazole;2-[4-(2-methylpropyl)phenyl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
glyoxaline;2-(4-isobutylphenyl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H18O2.C3H4N2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;1-2-5-3-4-1/h4-7,9-10H,8H2,1-3H3,(H,14,15);1-3H,(H,4,5)

> <PUBCHEM_IUPAC_INCHIKEY>
WBJUGBMSSBDOOM-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
274.168127949

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
274.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.C1=CN=CN1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.C1=CN=CN1

> <PUBCHEM_CACTVS_TPSA>
66

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.168127949

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
13  15  8
18  20  8
3  18  8
3  19  8
4  19  8
4  20  8
7  12  8
7  13  8
8  14  8
8  15  8
9  16  3

$$$$