57501136
  -OEChem-05132422062D

 16 15  0     1  0  0  0  0  0999 V2000
    8.0622    0.4050    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0950    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.8799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  8  7  1  1  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57501136

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
162

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiOAAAAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAACCjBgAQACABAAAAIAACQCAAAAAAAAAAAAIGAAAACABgAAAAAAAAGEAAAAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diiodo (2S)-2-aminobutanedioate

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-aminobutanedioic acid diiodo ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
diiodo (2<I>S</I>)-2-aminobutanedioate

> <PUBCHEM_IUPAC_NAME>
diiodo (2S)-2-aminobutanedioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
bis(iodanyl) (2S)-2-azanylbutanedioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-aminosuccinic acid diiodo ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H5I2NO4/c5-10-3(8)1-2(7)4(9)11-6/h2H,1,7H2/t2-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
MOVCHGLREZOOIX-REOHCLBHSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
384.83080

> <PUBCHEM_MOLECULAR_FORMULA>
C4H5I2NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
384.90

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)OI)N)C(=O)OI

> <PUBCHEM_OPENEYE_ISO_SMILES>
C([C@@H](C(=O)OI)N)C(=O)OI

> <PUBCHEM_CACTVS_TPSA>
78.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.83080

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
8  7  5

$$$$