42940860
  -OEChem-06192423202D

 28 28  0     1  0  0  0  0  0999 V2000
    2.8660   -3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  3  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
    2.0000    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
    3.7320   -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
    2.0000   -2.0000    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
    2.8660   -2.5000    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
    2.8660    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    2.0000    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
    4.2690   -0.6900    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
    4.2690   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  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
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  2  0  0  0  0
 10 24  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42940860

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
203

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQAAAADCvBmGQyAILAAACIAiFSEACCAAAgBQAIiIAIBohIICKBkxHEIAhglgCIiAcQgIAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-[1-(4-chlorophenyl)propyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-[1-(4-chlorophenyl)propyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-[1-(4-chlorophenyl)propyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-[1-(4-chlorophenyl)propyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-[1-(4-chlorophenyl)propyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-[1-(4-chlorophenyl)propyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H13Cl2NO/c1-2-10(14-11(15)7-12)8-3-5-9(13)6-4-8/h3-6,10H,2,7H2,1H3,(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
WDGQEEFEABQVJJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
245.0374194

> <PUBCHEM_MOLECULAR_FORMULA>
C11H13Cl2NO

> <PUBCHEM_MOLECULAR_WEIGHT>
246.13

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C1=CC=C(C=C1)Cl)NC(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C1=CC=C(C=C1)Cl)NC(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
29.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
245.0374194

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
10  13  8
12  14  8
13  14  8
5  6  3
7  10  8
7  9  8
9  12  8

$$$$
