119032146
  -OEChem-06192423252D

 32 32  0     0  0  0  0  0  0999 V2000
    2.0000   -4.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3 16  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
119032146

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
274

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgIQAAAADAPBmEQyAIPAAACIAiFSEACCAAAkAAAIiIEIBMhIIDKAlRHEIQhglgCIiYcYiACOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[(2-chloroacetyl)amino]methyl]-N,N-dimethyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[(2-chloro-1-oxoethyl)amino]methyl]-N,N-dimethylbenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[[(2-chloroacetyl)amino]methyl]-<I>N</I>,<I>N</I>-dimethylbenzamide

> <PUBCHEM_IUPAC_NAME>
4-[[(2-chloroacetyl)amino]methyl]-N,N-dimethylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(2-chloranylethanoylamino)methyl]-N,N-dimethyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[(2-chloroacetyl)amino]methyl]-N,N-dimethyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H15ClN2O2/c1-15(2)12(17)10-5-3-9(4-6-10)8-14-11(16)7-13/h3-6H,7-8H2,1-2H3,(H,14,16)

> <PUBCHEM_IUPAC_INCHIKEY>
ZYJYMDCXZLHUEK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
254.0822054

> <PUBCHEM_MOLECULAR_FORMULA>
C12H15ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
254.71

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C(=O)C1=CC=C(C=C1)CNC(=O)CCl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C(=O)C1=CC=C(C=C1)CNC(=O)CCl

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.0822054

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  12  8
6  10  8
6  9  8
8  11  8
8  12  8
9  11  8

$$$$
