45272452
  -OEChem-05132420592D

 51 52  0     1  0  0  0  0  0999 V2000
    9.7942    2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  3  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
    4.5981   -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
    3.7320   -1.0000    0.0000 C   0  0  0  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
    9.7942   -0.5000    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
    8.9282   -2.0000    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
    9.7942   -2.5000    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
    2.0000   -1.0000    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
   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
   11.5263    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -2.3100    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
    9.2573    0.8100    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   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.5369    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
   11.5263    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 34  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 27  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 16  2  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45272452

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
425

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAGAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgIQAAAADQrBmCQywIPAAACIAiVSUACCAAAhBwAIiIEIZogIIHLB15HEIAhglgDIyAcciMCOgAAAAACCABAAAAAAAQQAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(2,6-dichloroanilino)phenyl]-N-[3-(dimethylamino)propyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(2,6-dichloroanilino)phenyl]-N-[3-(dimethylamino)propyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(2,6-dichloroanilino)phenyl]-<I>N</I>-[3-(dimethylamino)propyl]propanamide

> <PUBCHEM_IUPAC_NAME>
2-[2-(2,6-dichloroanilino)phenyl]-N-[3-(dimethylamino)propyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[[2,6-bis(chloranyl)phenyl]amino]phenyl]-N-[3-(dimethylamino)propyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-(2,6-dichloroanilino)phenyl]-N-[3-(dimethylamino)propyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25Cl2N3O/c1-14(20(26)23-12-7-13-25(2)3)15-8-4-5-11-18(15)24-19-16(21)9-6-10-17(19)22/h4-6,8-11,14,24H,7,12-13H2,1-3H3,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
UWYFNSWZGGGISG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
393.1374678

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25Cl2N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
394.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CC=C1NC2=C(C=CC=C2Cl)Cl)C(=O)NCCCN(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=CC=C1NC2=C(C=CC=C2Cl)Cl)C(=O)NCCCN(C)C

> <PUBCHEM_CACTVS_TPSA>
44.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.1374678

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
13  16  8
15  17  8
16  18  8
17  18  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
7  14  3
8  13  8
8  15  8

$$$$