69746814
  -OEChem-05072422012D

 39 40  0     1  0  0  0  0  0999 V2000
    2.8660   -0.5600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301    2.4400    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9400    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
    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
    3.7320   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    3.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    2.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    2.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    3.4769    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
    4.2690   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 35  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  1  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  1  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69746814

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
303

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHgIQAAAACCrBkCQywIPAAACIACVSUACCAAAhBwAIiICIZogIYCLBk7HUIAhglADIyAcQAAAAAAAAAAAAABAAAAAAAAAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-chlorophenyl)-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-chlorophenyl)-2-[(3S,5R)-3,5-dimethyl-1-piperazinyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-chlorophenyl)-2-[(3<I>S</I>,5<I>R</I>)-3,5-dimethylpiperazin-1-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-(2-chlorophenyl)-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-chlorophenyl)-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-chlorophenyl)-2-[(3S,5R)-3,5-dimethylpiperazino]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H20ClN3O/c1-10-7-18(8-11(2)16-10)9-14(19)17-13-6-4-3-5-12(13)15/h3-6,10-11,16H,7-9H2,1-2H3,(H,17,19)/t10-,11+

> <PUBCHEM_IUPAC_INCHIKEY>
MPFQSLJOBBVBTJ-PHIMTYICSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
281.1294900

> <PUBCHEM_MOLECULAR_FORMULA>
C14H20ClN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
281.78

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(CC(N1)C)CC(=O)NC2=CC=CC=C2Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CN(C[C@@H](N1)C)CC(=O)NC2=CC=CC=C2Cl

> <PUBCHEM_CACTVS_TPSA>
44.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
281.1294900

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
6  11  5
7  12  5

$$$$