9305
  -OEChem-12200711262D

 24 24  0     1  0  0  0  0  0999 V2000
    2.0000   -2.1550    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1550    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7321   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  1  0  0  0  0
  4 24  1  0  0  0  0
  5 12  2  0  0  0  0
  8  6  1  1  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
9305

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
227

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAwAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAwCAAADCzDmAQwDoBAAgCIAiDSCAACAAAgIAAAiIGECIgKJjKCkROAcAAk0BEImAeYyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-amino-3-(4-hydroxy-3,5-diiodo-phenyl)propanoic acid

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

> <PUBCHEM_NIST_INCHI>
InChI=1/C9H9I2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1/f/h14H

> <PUBCHEM_CACTVS_XLOGP>
0.4

> <PUBCHEM_EXACT_MASS>
432.867179

> <PUBCHEM_MOLECULAR_FORMULA>
C9H9I2NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
432.9816

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

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

> <PUBCHEM_CACTVS_TPSA>
83.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.867179

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
26756458

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
NCGC

> <PUBCHEM_EXT_DATASOURCE_REGID>
NCGC00163111-01

> <PUBCHEM_SUBSTANCE_COMMENT>
Biomol

> <PUBCHEM_SUBSTANCE_SYNONYM>
NCGC00163111-01

> <PUBCHEM_XREF_EXT_ID>
NCGC00163111-01

> <PUBCHEM_CID_ASSOCIATIONS>
9305  1

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  13  8
13  15  8
14  15  8
8  6  5
9  10  8
9  11  8

$$$$