70565
  -OEChem-06191306432D

 29 29  0     1  0  0  0  0  0999 V2000
    5.4641   -2.3450    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3450    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  1  0  0  0  0
  3 28  1  0  0  0  0
  4 13  2  0  0  0  0
  5 17  1  0  0  0  0
  5 29  1  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70565

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
314

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAwAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAwCAAADCzDmAQyDoLAAgCIAiHSGAACAAAgIAAAiIGMCIgKJjKCkTOEcAAk1hGYmAeYyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-acetamido-3-(4-hydroxy-3,5-diiodo-phenyl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-acetamido-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
2-acetamido-3-(4-hydroxy-3,5-diiodophenyl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-acetamido-3-[3,5-bis(iodanyl)-4-oxidanyl-phenyl]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-acetamido-3-(4-hydroxy-3,5-diiodo-phenyl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H11I2NO4/c1-5(15)14-9(11(17)18)4-6-2-7(12)10(16)8(13)3-6/h2-3,9,16H,4H2,1H3,(H,14,15)(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
CDXURJOCZAIXFK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
474.877754

> <PUBCHEM_MOLECULAR_FORMULA>
C11H11I2NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
475.01828

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC(CC1=CC(=C(C(=C1)I)O)I)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC(CC1=CC(=C(C(=C1)I)O)I)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
86.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
474.877754

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  12  8
11  15  8
12  14  8
14  17  8
15  17  8
9  8  3

$$$$