68737387
  -OEChem-05092404382D

 60 63  0     0  0  0  0  0  0999 V2000
   11.5263    1.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    4.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4202    3.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    5.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4202    5.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    3.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    5.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    2.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    2.9576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    0.4001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048    1.0903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    2.5653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    1.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    3.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4131    2.8280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    5.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    6.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4131    6.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8620    3.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8620    5.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.9347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -2.6250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -3.4097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -3.4347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -6.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 26  2  0  0  0  0
  3 31  1  0  0  0  0
  3 32  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 26  1  0  0  0  0
  7 29  1  0  0  0  0
  7 53  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  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 17  2  0  0  0  0
 15 19  2  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 42  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  2  0  0  0  0
 20 26  1  0  0  0  0
 21 44  1  0  0  0  0
 22 27  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  2  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 28  1  0  0  0  0
 25 48  1  0  0  0  0
 27 28  2  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68737387

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
622

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAADB1AAAHgAQAAAADADhmgY/sNPIFACoAjN3dACCgCk1AiAJ2KE4ZNiIYPrA3ZGUIYhqlgLIyecYicCOgAACAAAQAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-methoxypropyl)-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]pyridine-3-carboxamide

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

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

> <PUBCHEM_IUPAC_NAME>
N-(3-methoxypropyl)-6-[4-(naphthalene-1-carbonyl)piperazin-1-yl]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-methoxypropyl)-6-(4-naphthalen-1-ylcarbonylpiperazin-1-yl)pyridine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-methoxypropyl)-6-[4-(1-naphthoyl)piperazino]nicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H28N4O3/c1-32-17-5-12-26-24(30)20-10-11-23(27-18-20)28-13-15-29(16-14-28)25(31)22-9-4-7-19-6-2-3-8-21(19)22/h2-4,6-11,18H,5,12-17H2,1H3,(H,26,30)

> <PUBCHEM_IUPAC_INCHIKEY>
JJGRANRSZJUQKH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
432.21614077

> <PUBCHEM_MOLECULAR_FORMULA>
C25H28N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
432.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCCNC(=O)C1=CN=C(C=C1)N2CCN(CC2)C(=O)C3=CC=CC4=CC=CC=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCCNC(=O)C1=CN=C(C=C1)N2CCN(CC2)C(=O)C3=CC=CC4=CC=CC=C43

> <PUBCHEM_CACTVS_TPSA>
74.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
432.21614077

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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
14  16  8
14  17  8
15  19  8
16  18  8
16  22  8
17  23  8
18  24  8
18  25  8
19  20  8
20  21  8
22  27  8
23  24  8
25  28  8
27  28  8
6  13  8
6  21  8

$$$$