26216
  -OEChem-05072418352D

 45 46  0     1  0  0  0  0  0999 V2000
    7.1962    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 N   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   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  3  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
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  1  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26216

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
302

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAABgAAAHgAAAAAACCjBkgQ/sJMIEACoADN3dACCgCkxAiAJ2CE4ZJiIYOLAmZGUIAhohwLIyCYQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-methyl-2-(1-piperidyl)ethyl]-N-(2-pyridyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-(1-piperidinyl)propan-2-yl]-N-(2-pyridinyl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1-piperidin-1-ylpropan-2-yl)-<I>N</I>-pyridin-2-ylpropanamide

> <PUBCHEM_IUPAC_NAME>
N-(1-piperidin-1-ylpropan-2-yl)-N-pyridin-2-ylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1-piperidin-1-ylpropan-2-yl)-N-pyridin-2-yl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(1-methyl-2-piperidino-ethyl)-N-(2-pyridyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H25N3O/c1-3-16(20)19(15-9-5-6-10-17-15)14(2)13-18-11-7-4-8-12-18/h5-6,9-10,14H,3-4,7-8,11-13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZBAFFZBKCMWUHM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
275.199762429

> <PUBCHEM_MOLECULAR_FORMULA>
C16H25N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
275.39

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)N(C1=CC=CC=N1)C(C)CN2CCCCC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)N(C1=CC=CC=N1)C(C)CN2CCCCC2

> <PUBCHEM_CACTVS_TPSA>
36.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
275.199762429

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  12  3
14  16  8
16  18  8
18  20  8
19  20  8
4  14  8
4  19  8

$$$$