22159986
  -OEChem-05112410362D

 22 21  0     0  0  0  0  0  0999 V2000
    7.7331    4.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  0  0  0  0
  4 15  2  0  0  0  0
  5 14  3  0  0  0  0
  6 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22159986

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
205

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzMAAAAwAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAwCAAADASDmAAxBoBAAgCYBiBCEAAiAAAgIAAAiAAECIgIpiKCERKAcAAkwBEImA+AwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3,5-diiodo-benzonitrile;urea

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3,5-diiodobenzonitrile;urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-3,5-diiodobenzonitrile;urea

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-3,5-diiodobenzonitrile;urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile;urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3,5-diiodo-benzonitrile;urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H3I2NO.CH4N2O/c8-5-1-4(3-10)2-6(9)7(5)11;2-1(3)4/h1-2,11H;(H4,2,3,4)

> <PUBCHEM_IUPAC_INCHIKEY>
UFCHAMFUIVQBGT-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
430.86277

> <PUBCHEM_MOLECULAR_FORMULA>
C8H7I2N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
430.97

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C=C(C(=C1I)O)I)C#N.C(=O)(N)N

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
430.86277

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
8  10  8
8  11  8
9  12  8
9  13  8

$$$$