5920
  -OEChem-05302104152D

 35 36  0     1  0  0  0  0  0999 V2000
    6.0010    1.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5 17  1  0  0  0  0
  5 34  1  0  0  0  0
  6 17  2  0  0  0  0
  7 23  1  0  0  0  0
  7 35  1  0  0  0  0
 10  8  1  1  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 17  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5920

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
402

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAAwAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAwCAAADCzDmAQwDoBABgCIAiDSCAACCAAgIAAIiIGGCIgOJjKGsRuCeCCk0BEIuAfYyKCOIQAAAAAAAABCAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-[4-(4-hydroxy-3-iodo-phenoxy)-3,5-diiodo-phenyl]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
AUYYCJSJGJYCDS-LBPRGKRZSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
650.7901

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12I3NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
650.97

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)O)N)I)I)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1OC2=C(C=C(C=C2I)C[C@@H](C(=O)O)N)I)I)O

> <PUBCHEM_CACTVS_TPSA>
92.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
650.7901

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  12  8
11  13  8
12  16  8
13  15  8
14  15  8
14  16  8
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
10  8  5

$$$$
