255539
  -OEChem-05201310252D

 20 19  0     0  0  0  0  0  0999 V2000
    8.9282   -0.0600    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
255539

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
89.6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjIAAAAwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAwAAAAAADDAAQBAALAAAAIAAAAEAAAAAAAAAAAAIAIAACAAAAAAAAAAAAIFgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-bis(2-iodoethyl)urea

> <PUBCHEM_IUPAC_CAS_NAME>
1,3-bis(2-iodoethyl)urea

> <PUBCHEM_IUPAC_NAME>
1,3-bis(2-iodoethyl)urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-bis(2-iodanylethyl)urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3-bis(2-iodoethyl)urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H10I2N2O/c6-1-3-8-5(10)9-4-2-7/h1-4H2,(H2,8,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
JKWZNMHFINPEFO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
367.888259

> <PUBCHEM_MOLECULAR_FORMULA>
C5H10I2N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
367.95464

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CI)NC(=O)NCCI

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CI)NC(=O)NCCI

> <PUBCHEM_CACTVS_TPSA>
41.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.888259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$