70683040
  -OEChem-05072417202D

 27 27  0     0  0  0  0  0  0999 V2000
    2.8660   -4.0600    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 27  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
M  ISO  1   1 123
M  END
> <PUBCHEM_COMPOUND_CID>
70683040

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
174

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAgAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAgCAAADACCmAAwCIAAAgCIAiDSCAACAAAgAAAIiAEAAIgIIDKAERCAYAAkgAAIiAeIyOCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(4-(123I)iodanylphenyl)pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
5-(4-(123I)iodanylphenyl)pentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(4-(<SUP>123</SUP>I)iodanylphenyl)pentanoic acid

> <PUBCHEM_IUPAC_NAME>
5-(4-(123I)iodanylphenyl)pentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(4-(123I)iodanylphenyl)pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(4-(123I)iodanylphenyl)valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H13IO2/c12-10-7-5-9(6-8-10)3-1-2-4-11(13)14/h5-8H,1-4H2,(H,13,14)/i12-4

> <PUBCHEM_IUPAC_INCHIKEY>
AVVFIQYGBUOFDN-SCLBOMOGSA-N

> <PUBCHEM_XLOGP3>
3.4

> <PUBCHEM_EXACT_MASS>
299.99714

> <PUBCHEM_MOLECULAR_FORMULA>
C11H13IO2

> <PUBCHEM_MOLECULAR_WEIGHT>
300.12

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CCCCC(=O)O)I

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CCCCC(=O)O)[123I]

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
299.99714

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
12  14  8
13  14  8
7  10  8
7  9  8
9  12  8

$$$$