2389991
  -OEChem-06192423162D

 20 20  0     0  0  0  0  0  0999 V2000
    6.3301   -2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    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
    2.0000    0.0000    0.0000 N   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
    3.7320   -1.0000    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   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    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
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    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
    6.0010   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5 14  3  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2389991

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
261

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBzIAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQAAAADAuBmGAwwILAAACYBiVSUACiAAAhBwAIiAAAZohIoCLBk5HEIAhglADIyA8QgAAOBAAAAAICAAAIAAAABAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-(5-chloro-2-cyano-phenyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-(5-chloro-2-cyanophenyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-(5-chloro-2-cyanophenyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-(5-chloro-2-cyanophenyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-(5-chloranyl-2-cyano-phenyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-(5-chloro-2-cyano-phenyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H6Cl2N2O/c10-4-9(14)13-8-3-7(11)2-1-6(8)5-12/h1-3H,4H2,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
LIULOSOFIJGOCL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.9

> <PUBCHEM_EXACT_MASS>
227.9857182

> <PUBCHEM_MOLECULAR_FORMULA>
C9H6Cl2N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
229.06

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1Cl)NC(=O)CCl)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1Cl)NC(=O)CCl)C#N

> <PUBCHEM_CACTVS_TPSA>
52.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
227.9857182

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  11  8
6  7  8
6  8  8
7  9  8
8  10  8
9  11  8

$$$$
