68737389
  -OEChem-05042414512D

 63 66  0     0  0  0  0  0  0999 V2000
   13.2583    2.4827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6164    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6164    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5224    1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5224    2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6044   -0.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0029    0.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    1.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    1.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -0.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -0.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4482    1.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497    0.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    0.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    0.5077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.3627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4534    2.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -0.2073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    3.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6092    0.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.6092    3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -2.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -2.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0582    1.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.0582    2.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.4923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.5543    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 54  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 16  1  0  0  0  0
 14 15  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 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 44  1  0  0  0  0
 17 22  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  1  0  0  0  0
 18 46  1  0  0  0  0
 19 24  2  0  0  0  0
 19 47  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  1  0  0  0  0
 23 27  2  0  0  0  0
 24 49  1  0  0  0  0
 26 30  1  0  0  0  0
 26 50  1  0  0  0  0
 27 31  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 32  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 31  2  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68737389

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
637

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAADB1AAAHgAQAAAADADhmgY/sNPIFACoAjN3dACCgCk1AiAJ2KE4ZNiIYPrA3ZGUIYhqlgLIyecYicCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H30N4O3/c1-33-16-4-11-27-26(32)23-9-10-24(28-19-23)29-12-14-30(15-13-29)25(31)18-20-7-8-21-5-2-3-6-22(21)17-20/h2-3,5-10,17,19H,4,11-16,18H2,1H3,(H,27,32)

> <PUBCHEM_IUPAC_INCHIKEY>
IBDFDSWZQWXOOO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
446.23179083

> <PUBCHEM_MOLECULAR_FORMULA>
C26H30N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
446.5

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

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

> <PUBCHEM_CACTVS_TPSA>
74.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.23179083

> <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  16  8
15  17  8
15  19  8
16  18  8
17  22  8
18  20  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

$$$$