9796068
  -OEChem-04252406102D

 18 18  0     0  0  0  0  0  0999 V2000
    2.0000    0.9050    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9050    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9050    0.0000 C   0  0  0  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
    3.7320   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
9796068

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
228

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjMAAAAgAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgA0AAAADAiDmAAwwIBQQACJAiVSUwCCAAAkAgAoiAEAZMoIIDKAlZGAIQBggAAIyYcciACOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-iodo-3-nitro-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-iodo-3-nitrobenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-iodo-3-nitrobenzamide

> <PUBCHEM_IUPAC_NAME>
4-iodo-3-nitrobenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-iodanyl-3-nitro-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-iodo-3-nitro-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H5IN2O3/c8-5-2-1-4(7(9)11)3-6(5)10(12)13/h1-3H,(H2,9,11)

> <PUBCHEM_IUPAC_INCHIKEY>
MDOJTZQKHMAPBK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
291.93449

> <PUBCHEM_MOLECULAR_FORMULA>
C7H5IN2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
292.03

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1C(=O)N)[N+](=O)[O-])I

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1C(=O)N)[N+](=O)[O-])I

> <PUBCHEM_CACTVS_TPSA>
88.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
291.93449

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
7  10  8
7  9  8
8  11  8
8  9  8

$$$$