23575063
  -OEChem-06192423192D

 23 23  0     0  0  0  0  0  0999 V2000
    4.5981    4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 N   0  0  0  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
    2.8660   -0.0000    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
    3.7320   -0.5000    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
    2.8660   -2.0000    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    3.0000    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
    2.6540    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1900    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   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  4 14  3  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  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 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23575063

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
238

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQAAAADAPBmEQwAILAAACYBiFSEACiAAAgAAAIiIAIBIhIoCKAkRHEIAhglgCIiA8QgAAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-chloro-N-[(4-cyanophenyl)methyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-N-[(4-cyanophenyl)methyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-chloro-<I>N</I>-[(4-cyanophenyl)methyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-chloro-N-[(4-cyanophenyl)methyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-chloranyl-N-[(4-cyanophenyl)methyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-N-(4-cyanobenzyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H9ClN2O/c11-5-10(14)13-7-9-3-1-8(6-12)2-4-9/h1-4H,5,7H2,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
HKDMTHMREWXLBS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
208.0403406

> <PUBCHEM_MOLECULAR_FORMULA>
C10H9ClN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
208.64

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CNC(=O)CCl)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1CNC(=O)CCl)C#N

> <PUBCHEM_CACTVS_TPSA>
52.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.0403406

> <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

$$$$
