68738777
  -OEChem-05072416132D

 69 71  0     0  0  0  0  0  0999 V2000
    6.3301   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -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
    8.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    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
    9.7942    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    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
   10.6603    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.5000    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
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    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   -1.5000    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
   15.8564    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4545    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3205    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1865    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.9750    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
    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
    8.4607    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.1900    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   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889    1.0250    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   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0560    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8530    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9870    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1899    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.7190    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9220    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.8765    0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.7235    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.4965    2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 28  1  0  0  0  0
  2 30  1  0  0  0  0
  3 22  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 13  2  0  0  0  0
  6 19  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 55  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  2  0  0  0  0
 15 44  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 46  1  0  0  0  0
 20 25  1  0  0  0  0
 20 47  1  0  0  0  0
 21 26  2  0  0  0  0
 21 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 28  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  2  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 27 32  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 33  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68738777

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
586

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABwAAAHgAQAAAADADhmgY/sJPIFACoAjN3dACCgCk1AiAJ2KE4ZNiIYPrA3ZGWIYhulgLIyecYicCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-butoxypropyl)-6-[4-[2-(p-tolyl)acetyl]piperazin-1-yl]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-butoxypropyl)-6-[4-[2-(4-methylphenyl)-1-oxoethyl]-1-piperazinyl]-3-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-butoxypropyl)-6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(3-butoxypropyl)-6-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-butoxypropyl)-6-[4-[2-(4-methylphenyl)ethanoyl]piperazin-1-yl]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-butoxypropyl)-6-[4-[2-(p-tolyl)acetyl]piperazino]nicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H36N4O3/c1-3-4-17-33-18-5-12-27-26(32)23-10-11-24(28-20-23)29-13-15-30(16-14-29)25(31)19-22-8-6-21(2)7-9-22/h6-11,20H,3-5,12-19H2,1-2H3,(H,27,32)

> <PUBCHEM_IUPAC_INCHIKEY>
JJTSIIWITFLQJB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
452.27874102

> <PUBCHEM_MOLECULAR_FORMULA>
C26H36N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
452.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCOCCCNC(=O)C1=CN=C(C=C1)N2CCN(CC2)C(=O)CC3=CC=C(C=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCOCCCNC(=O)C1=CN=C(C=C1)N2CCN(CC2)C(=O)CC3=CC=C(C=C3)C

> <PUBCHEM_CACTVS_TPSA>
74.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.27874102

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
13  15  8
15  17  8
16  20  8
16  21  8
17  18  8
18  19  8
20  25  8
21  26  8
25  27  8
26  27  8
6  13  8
6  19  8

$$$$