69786088
  -OEChem-05102422342D

 45 47  0     0  0  0  0  0  0999 V2000
    8.9282   -3.2500    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9703    1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3503    2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 27  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 19  1  0  0  0  0
 11 17  2  0  0  0  0
 11 29  1  0  0  0  0
 12 18  2  0  0  0  0
 12 31  1  0  0  0  0
 13 20  2  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  2  0  0  0  0
 15 21  2  0  0  0  0
 15 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  1  0  0  0  0
 24 40  1  0  0  0  0
 25 26  2  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69786088

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
493

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAwAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgAwAAAADAyDmAIyxoLABACIAiVSUACCCAAlIgAIiAEGfMgMZnbEtZuUMWhm9BHI6YeYyCCOAAAAAAAKACAAAAAAABQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[5-iodo-2-(4-iodo-2-methyl-anilino)phenyl]-2-methoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[5-iodo-2-(4-iodo-2-methylanilino)phenyl]-2-methoxybenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[5-iodo-2-(4-iodo-2-methylanilino)phenyl]-2-methoxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-[5-iodo-2-(4-iodo-2-methylanilino)phenyl]-2-methoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[5-iodanyl-2-[(4-iodanyl-2-methyl-phenyl)amino]phenyl]-2-methoxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[5-iodo-2-(4-iodo-2-methyl-anilino)phenyl]-2-methoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18I2N2O2/c1-13-11-14(22)7-9-17(13)24-18-10-8-15(23)12-19(18)25-21(26)16-5-3-4-6-20(16)27-2/h3-12,24H,1-2H3,(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
UXFHNOCKVHDILA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
583.94577

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18I2N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
584.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)I)NC2=C(C=C(C=C2)I)NC(=O)C3=CC=CC=C3OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)I)NC2=C(C=C(C=C2)I)NC(=O)C3=CC=CC=C3OC

> <PUBCHEM_CACTVS_TPSA>
50.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
583.94577

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  15  8
11  17  8
12  18  8
13  20  8
14  22  8
14  23  8
15  21  8
17  18  8
20  21  8
22  24  8
23  25  8
24  26  8
25  26  8
7  11  8
7  8  8
8  12  8
9  10  8
9  13  8

$$$$