45269044
  -OEChem-04242421102D

 50 52  0     1  0  0  0  0  0999 V2000
    8.0622    2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3  9  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 34  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 36  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 15  2  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 14 20  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 23  2  0  0  0  0
 19 39  1  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 28  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45269044

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
497

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAGAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgIQAAAADQqBmCAywILAAACIAiVSUACCAAAhBwAIiAEAZogIIHLBl5HEIAhglADIyAcciMCOgAACAACCABAAAAQAAQQAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(2,6-dichloroanilino)phenyl]-N-(2,6-dimethylphenyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(2,6-dichloroanilino)phenyl]-N-(2,6-dimethylphenyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(2,6-dichloroanilino)phenyl]-<I>N</I>-(2,6-dimethylphenyl)propanamide

> <PUBCHEM_IUPAC_NAME>
2-[2-(2,6-dichloroanilino)phenyl]-N-(2,6-dimethylphenyl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[[2,6-bis(chloranyl)phenyl]amino]phenyl]-N-(2,6-dimethylphenyl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(2,6-dichloroanilino)phenyl]-N-(2,6-dimethylphenyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22Cl2N2O/c1-14-8-6-9-15(2)21(14)27-23(28)16(3)17-10-4-5-13-20(17)26-22-18(24)11-7-12-19(22)25/h4-13,16,26H,1-3H3,(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
BHTKZBRKFXIRTQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.8

> <PUBCHEM_EXACT_MASS>
412.1109187

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22Cl2N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
413.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CC=C1)C)NC(=O)C(C)C2=CC=CC=C2NC3=C(C=CC=C3Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CC=C1)C)NC(=O)C(C)C2=CC=CC=C2NC3=C(C=CC=C3Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
41.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.1109187

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  13  8
11  14  8
12  16  8
13  19  8
14  20  8
15  17  8
16  17  8
18  24  8
18  25  8
19  23  8
20  23  8
24  26  8
25  27  8
26  28  8
27  28  8
6  10  3
7  12  8
7  8  8
8  15  8

$$$$