46977851
  -OEChem-04252412372D

 55 58  0     0  0  0  0  0  0999 V2000
    5.4641    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 N   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
   10.6603    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    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    2.5000    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
   11.5263    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 20  1  0  0  0  0
  2 24  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  2  0  0  0  0
  5 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 45  1  0  0  0  0
  7 26  1  0  0  0  0
  7 29  2  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  2  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  2  0  0  0  0
 23 48  1  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
 28 30  2  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46977851

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
540

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8WLEAAAAAAAAB8AAAHgAQAAAADAzhngY/9pPIFACoAzd3dASCiCk1IiAJ2CE/bNiOZvLEvZuXOSjs1BPY6aeUQAAKAAAAAAAAEAAAAAAAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-methylpiperazin-1-yl)-N-[2-(2-pyridylmethoxy)phenyl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-methyl-1-piperazinyl)-N-[2-(2-pyridinylmethoxy)phenyl]-4-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-methylpiperazin-1-yl)-<I>N</I>-[2-(pyridin-2-ylmethoxy)phenyl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-(4-methylpiperazin-1-yl)-N-[2-(pyridin-2-ylmethoxy)phenyl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-methylpiperazin-1-yl)-N-[2-(pyridin-2-ylmethoxy)phenyl]pyridine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-methylpiperazino)-N-[2-(2-pyridylmethoxy)phenyl]isonicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25N5O2/c1-27-12-14-28(15-13-27)22-16-18(9-11-25-22)23(29)26-20-7-2-3-8-21(20)30-17-19-6-4-5-10-24-19/h2-11,16H,12-15,17H2,1H3,(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
OWIOFCGOHRJBQY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
403.20082506

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
403.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)C2=NC=CC(=C2)C(=O)NC3=CC=CC=C3OCC4=CC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)C2=NC=CC(=C2)C(=O)NC3=CC=CC=C3OCC4=CC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
70.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
403.20082506

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
12  14  8
14  15  8
15  17  8
16  17  8
19  20  8
19  21  8
20  22  8
21  23  8
22  25  8
23  25  8
26  27  8
27  28  8
28  30  8
29  30  8
5  12  8
5  16  8
7  26  8
7  29  8

$$$$