68739612
  -OEChem-05062414532D

 66 69  0     0  0  0  0  0  0999 V2000
   14.1244    2.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4824    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4824    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3885    1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3885    2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4704   -0.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8689    0.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    1.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    1.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -0.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -0.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3142    1.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157    0.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919    0.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889    0.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    0.3627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3195    2.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -0.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    3.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4752    0.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -2.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -2.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4752    3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9242    1.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9242    2.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -2.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 25  2  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  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 21  1  0  0  0  0
  7 25  1  0  0  0  0
  7 28  1  0  0  0  0
  7 55  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
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 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
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 17 47  1  0  0  0  0
 18 22  1  0  0  0  0
 18 46  1  0  0  0  0
 19 24  2  0  0  0  0
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 20 21  2  0  0  0  0
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 29 32  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 31  2  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 33 34  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
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 34 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68739612

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
652

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAADB1AAAHgAQAAAADADhmgY/sNPIFACoAjN3dACCgCk1AiAJ2KE4ZNiIYPrA3ZGWIYhqlgLIyecYicCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-ethoxypropyl)-6-[4-[2-(2-naphthyl)acetyl]piperazin-1-yl]pyridine-3-carboxamide

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-ethoxypropyl)-6-[4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(3-ethoxypropyl)-6-[4-(2-naphthalen-2-ylacetyl)piperazin-1-yl]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-ethoxypropyl)-6-[4-(2-naphthalen-2-ylethanoyl)piperazin-1-yl]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-ethoxypropyl)-6-[4-[2-(2-naphthyl)acetyl]piperazino]nicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H32N4O3/c1-2-34-17-5-12-28-27(33)24-10-11-25(29-20-24)30-13-15-31(16-14-30)26(32)19-21-8-9-22-6-3-4-7-23(22)18-21/h3-4,6-11,18,20H,2,5,12-17,19H2,1H3,(H,28,33)

> <PUBCHEM_IUPAC_INCHIKEY>
OTRKSIUPSIVENO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
460.24744090

> <PUBCHEM_MOLECULAR_FORMULA>
C27H32N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
460.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOCCCNC(=O)C1=CN=C(C=C1)N2CCN(CC2)C(=O)CC3=CC4=CC=CC=C4C=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOCCCNC(=O)C1=CN=C(C=C1)N2CCN(CC2)C(=O)CC3=CC4=CC=CC=C4C=C3

> <PUBCHEM_CACTVS_TPSA>
74.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.24744090

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  16  8
15  18  8
15  19  8
16  17  8
17  20  8
18  22  8
19  24  8
20  21  8
22  23  8
22  26  8
23  24  8
23  27  8
26  30  8
27  31  8
30  31  8
6  13  8
6  21  8

$$$$