69494768
  -OEChem-05152403062D

 48 50  0     1  0  0  0  0  0999 V2000
    2.0000   -1.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0000    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
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    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
    6.0010   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  5 36  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 44  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69494768

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
400

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABAAAAHgIQAAAACCrBkCQywIPAAACIACVSUACCAAAhBwAIiIGIZogIYCrB07GUIAhglgDIyAcQAAAAAAAAAAIAAAAAAAAABAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-chlorophenyl)-N-(1-methyl-4-piperidyl)piperazine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-chlorophenyl)-N-(1-methyl-4-piperidinyl)-2-piperazinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-chlorophenyl)-<I>N</I>-(1-methylpiperidin-4-yl)piperazine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(3-chlorophenyl)-N-(1-methylpiperidin-4-yl)piperazine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-chlorophenyl)-N-(1-methylpiperidin-4-yl)piperazine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-chlorophenyl)-N-(1-methyl-4-piperidyl)piperazine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H25ClN4O/c1-21-9-5-14(6-10-21)22(15-4-2-3-13(18)11-15)17(23)16-12-19-7-8-20-16/h2-4,11,14,16,19-20H,5-10,12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
UNYICYVVVHUPDM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
336.1716891

> <PUBCHEM_MOLECULAR_FORMULA>
C17H25ClN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
336.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC(CC1)N(C2=CC(=CC=C2)Cl)C(=O)C3CNCCN3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC(CC1)N(C2=CC(=CC=C2)Cl)C(=O)C3CNCCN3

> <PUBCHEM_CACTVS_TPSA>
47.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.1716891

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
12  13  3
15  19  8
15  20  8
19  21  8
20  22  8
21  23  8
22  23  8

$$$$