23666110
  -OEChem-04262407122D

 35 35  0     1  0  0  0  0  0999 V2000
    2.5369    1.1900    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1900    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.1900    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -4.8100    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.8100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.3100    0.0000 C   0  0  1  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
    5.1350   -0.3100    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
    4.2690    1.1900    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
    5.1350    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.8100    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
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 18  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 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  2  0  0  0  0
 21 33  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
M  CHG  2   4   1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23666110

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
408

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByOCAAAwAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAwCAAADCzDmAQwDoBABgCIAiDSCAACCAAgIAAIiIGGCIgOJjKGsRuCeCCk0BEIuAfYyKCOIQAAAAAAAABCAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
sodium;(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate

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

> <PUBCHEM_IUPAC_NAME>
sodium;(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoate

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12I3NO4.Na/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);/q;+1/p-1/t12-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
SBXXSUDPJJJJLC-YDALLXLXSA-M

> <PUBCHEM_EXACT_MASS>
672.7720

> <PUBCHEM_MOLECULAR_FORMULA>
C15H11I3NNaO4

> <PUBCHEM_MOLECULAR_WEIGHT>
672.95

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)[O-])N)I)I)O.[Na+]

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

> <PUBCHEM_CACTVS_TPSA>
95.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
672.7720

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
4  6  7

> <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  22  8
21  23  8
22  24  8
23  24  8
11  9  5

$$$$