56276946
  -OEChem-05142405562D

 67 70  0     0  0  0  0  0  0999 V2000
    4.5981   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3889   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5919   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5464   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.3933   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1664   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  2  0  0  0  0
  3 33  1  0  0  0  0
  3 34  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 14  1  0  0  0  0
  6 19  1  0  0  0  0
  6 25  1  0  0  0  0
  6 53  1  0  0  0  0
  7 19  1  0  0  0  0
  7 24  2  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 50  1  0  0  0  0
 21 26  1  0  0  0  0
 21 51  1  0  0  0  0
 22 27  2  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 28  2  0  0  0  0
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 27 28  1  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 31  1  0  0  0  0
 29 59  1  0  0  0  0
 30 32  2  0  0  0  0
 30 60  1  0  0  0  0
 31 33  2  0  0  0  0
 31 61  1  0  0  0  0
 32 33  1  0  0  0  0
 32 62  1  0  0  0  0
 34 35  1  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
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 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56276946

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
653

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB0AAAHgAQAAAADAzhmgY/9pPIFACoAjd3dACCiCk1IiAJ2CE+bNiMZvrE/ZuWOajs1hPI6ee4yYCOAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-[2-(4-ethoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]-4-phenyl-butan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-[[2-(4-ethoxyanilino)-3-pyridinyl]-oxomethyl]-1-piperazinyl]-4-phenyl-1-butanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-[2-(4-ethoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]-4-phenylbutan-1-one

> <PUBCHEM_IUPAC_NAME>
1-[4-[2-(4-ethoxyanilino)pyridine-3-carbonyl]piperazin-1-yl]-4-phenylbutan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-[2-[(4-ethoxyphenyl)amino]pyridin-3-yl]carbonylpiperazin-1-yl]-4-phenyl-butan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-phenyl-1-[4-[2-(p-phenetidino)nicotinoyl]piperazino]butan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H32N4O3/c1-2-35-24-15-13-23(14-16-24)30-27-25(11-7-17-29-27)28(34)32-20-18-31(19-21-32)26(33)12-6-10-22-8-4-3-5-9-22/h3-5,7-9,11,13-17H,2,6,10,12,18-21H2,1H3,(H,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
DHYABKGAMKGBJG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
472.24744090

> <PUBCHEM_MOLECULAR_FORMULA>
C28H32N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
472.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=C(C=C1)NC2=C(C=CC=N2)C(=O)N3CCN(CC3)C(=O)CCCC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=C(C=C1)NC2=C(C=CC=N2)C(=O)N3CCN(CC3)C(=O)CCCC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
74.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.24744090

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
17  19  8
17  20  8
18  21  8
18  22  8
20  23  8
21  26  8
22  27  8
23  24  8
25  29  8
25  30  8
26  28  8
27  28  8
29  31  8
30  32  8
31  33  8
32  33  8
7  19  8
7  24  8

$$$$