439744
  -OEChem-05302104232D

 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    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    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
    3.7320    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
    3.7320   -0.1550    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   -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
    3.7320   -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
    2.3291   -0.3450    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
    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
    5.1350   -1.9650    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
    4.2690   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  2  0  0  0  0
  7  5  1  1  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439744

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
212

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAgAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAwCAAADCzDmAQwDoBAAgCIAiDSCAACAAAgIAAIiIGGCIgKJjKCkROAcAAk0BEImAeYyKCOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-(4-hydroxy-3-iodo-phenyl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-(3-iodanyl-4-oxidanyl-phenyl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-(4-hydroxy-3-iodo-phenyl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UQTZMGFTRHFAAM-ZETCQYMHSA-N

> <PUBCHEM_XLOGP3_AA>
-1.1

> <PUBCHEM_EXACT_MASS>
306.97054

> <PUBCHEM_MOLECULAR_FORMULA>
C9H10INO3

> <PUBCHEM_MOLECULAR_WEIGHT>
307.08

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1CC(C(=O)O)N)I)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)O

> <PUBCHEM_CACTVS_TPSA>
83.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.97054

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
10  13  8
12  14  8
13  14  8
7  5  5
8  10  8
8  9  8
9  12  8

$$$$
