70129583
  -OEChem-05082411542D

 52 54  0     1  0  0  0  0  0999 V2000
    5.4641   -0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.4400    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   -0.9400    0.0000 C   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
    8.0622   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5600    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
    8.0622    1.5600    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
    7.1962    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0600    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
    8.0622    3.5600    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   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8200    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
    6.9841   -1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -2.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -3.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -1.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -0.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -3.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -2.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 38  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  3 45  1  0  0  0  0
  4 17  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
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 12 14  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
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 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 22 24  2  0  0  0  0
 22 49  1  0  0  0  0
 23 25  2  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
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 25 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70129583

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
395

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABwAAAHgAQAAAADQjBmgQ8wJLIEACoAjV3VACCgCAxAiAI2KE4ZJgIIPLAkZGEIAhglADIyAcYiMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-phenyl-3-(3-piperidylmethyl)-4-(3-pyridyl)butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-phenyl-3-(3-piperidinylmethyl)-4-(3-pyridinyl)butanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-phenyl-3-(piperidin-3-ylmethyl)-4-pyridin-3-ylbutanamide

> <PUBCHEM_IUPAC_NAME>
N-phenyl-3-(piperidin-3-ylmethyl)-4-pyridin-3-ylbutanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-phenyl-3-(piperidin-3-ylmethyl)-4-pyridin-3-yl-butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-phenyl-3-(3-piperidylmethyl)-4-(3-pyridyl)butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H27N3O/c25-21(24-20-8-2-1-3-9-20)14-19(12-17-6-4-10-22-15-17)13-18-7-5-11-23-16-18/h1-4,6,8-10,15,18-19,23H,5,7,11-14,16H2,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
MILZVYUMGKNDTR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
337.215412493

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
337.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(CNC1)CC(CC2=CN=CC=C2)CC(=O)NC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(CNC1)CC(CC2=CN=CC=C2)CC(=O)NC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
54

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.215412493

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  16  8
14  17  8
16  18  8
18  20  8
19  21  8
19  22  8
21  23  8
22  24  8
23  25  8
24  25  8
4  17  8
4  20  8
5  6  3
8  12  3

$$$$