3299230
  -OEChem-08092309332D

 18 18  0     0  0  0  0  0  0999 V2000
    2.0280   -2.2694    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    1.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280   -0.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    2.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    2.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    2.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    2.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1061   -2.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5046   -1.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3299230

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
224

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiOAAAAgAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAkAAAACACDgAAACAIQAAAIAAGQGAAAAAAAAAAgAAEAAAAAABAAgAAEAAAABCCAAAAFAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,5-dioxopyrrolidin-1-yl) 2-iodoacetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-iodoacetic acid (2,5-dioxo-1-pyrrolidinyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2,5-dioxopyrrolidin-1-yl) 2-iodoacetate

> <PUBCHEM_IUPAC_NAME>
(2,5-dioxopyrrolidin-1-yl) 2-iodoacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2,5-bis(oxidanylidene)pyrrolidin-1-yl] 2-iodanylethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-iodoacetic acid succinimido ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H6INO4/c7-3-6(11)12-8-4(9)1-2-5(8)10/h1-3H2

> <PUBCHEM_IUPAC_INCHIKEY>
VRDGQQTWSGDXCU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
282.93416

> <PUBCHEM_MOLECULAR_FORMULA>
C6H6INO4

> <PUBCHEM_MOLECULAR_WEIGHT>
283.02

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(=O)N(C1=O)OC(=O)CI

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(=O)N(C1=O)OC(=O)CI

> <PUBCHEM_CACTVS_TPSA>
63.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.93416

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
