69494757
  -OEChem-05142422052D

 33 34  0     1  0  0  0  0  0999 V2000
    2.0000   -0.0600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 10  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  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
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69494757

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
275

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQAAAACCrBkCQywIPAAACIACVSUACCAAAhBwAIiIGIZogIYCrB07GUIAhglgDIyAcQAAAAAAAAAAIAAAAAAAAABAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-chlorophenyl)-N-methyl-piperazine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-chlorophenyl)-N-methyl-2-piperazinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-chlorophenyl)-<I>N</I>-methylpiperazine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(3-chlorophenyl)-N-methylpiperazine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-chlorophenyl)-N-methyl-piperazine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-chlorophenyl)-N-methyl-piperazine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H16ClN3O/c1-16(10-4-2-3-9(13)7-10)12(17)11-8-14-5-6-15-11/h2-4,7,11,14-15H,5-6,8H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
QQXMIJATSLVBQY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.9

> <PUBCHEM_EXACT_MASS>
253.0981898

> <PUBCHEM_MOLECULAR_FORMULA>
C12H16ClN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
253.73

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1=CC(=CC=C1)Cl)C(=O)C2CNCCN2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C1=CC(=CC=C1)Cl)C(=O)C2CNCCN2

> <PUBCHEM_CACTVS_TPSA>
44.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
253.0981898

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  13  8
11  14  8
13  15  8
14  16  8
15  17  8
16  17  8
6  10  3

$$$$