5819
  -OEChem-04262418182D

 35 36  0     1  0  0  0  0  0999 V2000
    2.5369    0.8100    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.8100    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.8100    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.8100    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2690   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -2.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 18  1  0  0  0  0
  6 34  1  0  0  0  0
  7 18  2  0  0  0  0
  8 24  1  0  0  0  0
  8 35  1  0  0  0  0
 11  9  1  1  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 18  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5819

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
420

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOAAAA4AAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAwCAAADCzDmAQwDoBABgCIAiDSCAACCAAgIAAAiIGGCIgOJjKGsRuCeCCk0BEIuAfYyKCOIQAAAAAAAABCAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XUIIKFGFIJCVMT-LBPRGKRZSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
776.6867

> <PUBCHEM_MOLECULAR_FORMULA>
C15H11I4NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
776.87

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
92.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
776.6867

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
12  13  8
12  14  8
13  17  8
14  16  8
15  16  8
15  17  8
19  20  8
19  21  8
20  23  8
21  22  8
22  24  8
23  24  8
11  9  5

$$$$