4961965
  -OEChem-06192423182D

 28 28  0     1  0  0  0  0  0999 V2000
    4.5981    3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  2  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4961965

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
190

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIAAAAADCvBmEQyAIMAAACIAiFSEACCAAAgAAAIiAAIBIhIICKAkRHEIAhghgCIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-methyl-N-(1-phenylethyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-methyl-N-(1-phenylethyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-methyl-<I>N</I>-(1-phenylethyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-methyl-N-(1-phenylethyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-methyl-N-(1-phenylethyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-methyl-N-(1-phenylethyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H14ClNO/c1-9(13(2)11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
QBURJKXCINMVEV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
211.0763918

> <PUBCHEM_MOLECULAR_FORMULA>
C11H14ClNO

> <PUBCHEM_MOLECULAR_WEIGHT>
211.69

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

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

> <PUBCHEM_CACTVS_TPSA>
20.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
211.0763918

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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  14  8
12  14  8
4  6  3
5  8  8
5  9  8
8  11  8
9  12  8

$$$$
