24819213
  -OEChem-05092408212D

 55 58  0     0  0  0  0  0  0999 V2000
   10.0091    2.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8751   -2.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0604   -3.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781   -3.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0091   -0.8773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0385   -3.3718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6072    2.6227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0091    1.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1431    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8751    0.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1431   -0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8751   -0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0091   -1.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1431   -2.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8751    2.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2295   -1.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8751    3.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5604   -2.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7411    2.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659   -2.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7411    4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6072    3.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -3.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -2.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -3.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -2.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -4.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756   -1.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4722    1.4327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9310    1.2053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325    0.5150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4857    0.5150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0872    1.2053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5325   -0.2696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9310   -0.9599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0872   -0.9599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4857   -0.2696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1006   -1.3641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3382    3.9327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7411    1.5027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7368   -2.0132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0086   -2.3374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7411    4.7427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1441    3.9327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413   -1.8985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -4.6891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -4.5198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420   -1.1299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234   -0.8157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6092   -1.6342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -2.3835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -2.9353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -3.6167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  4 20  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 19  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 21  2  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 29  1  0  0  0  0
 25 28  1  0  0  0  0
 25 30  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  2  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24819213

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
555

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAAAB8AAAHgAEAAAADBzhngY+hpMYFACpA7V3VgaCiCA3YiAo2CH/bNoPZvrEtZ+XOajmxhna6ce/1JIOoAABAAAQAABAAAIAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[5-[(3,4-dimethylphenoxy)methyl]isoxazol-3-yl]-[4-(3-pyridyloxy)-1-piperidyl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[5-[(3,4-dimethylphenoxy)methyl]-3-isoxazolyl]-[4-(3-pyridinyloxy)-1-piperidinyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone

> <PUBCHEM_IUPAC_NAME>
[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[5-[(3,4-dimethylphenoxy)methyl]-1,2-oxazol-3-yl]-(4-pyridin-3-yloxypiperidin-1-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-[(3,4-dimethylphenoxy)methyl]isoxazol-3-yl]-[4-(3-pyridyloxy)piperidino]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25N3O4/c1-16-5-6-19(12-17(16)2)28-15-21-13-22(25-30-21)23(27)26-10-7-18(8-11-26)29-20-4-3-9-24-14-20/h3-6,9,12-14,18H,7-8,10-11,15H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
FJOGYEJMKCZEEM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
407.18450629

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
407.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)OCC2=CC(=NO2)C(=O)N3CCC(CC3)OC4=CN=CC=C4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)OCC2=CC(=NO2)C(=O)N3CCC(CC3)OC4=CN=CC=C4)C

> <PUBCHEM_CACTVS_TPSA>
77.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.18450629

> <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>
14  16  8
15  17  8
15  19  8
16  18  8
17  21  8
21  22  8
23  26  8
23  27  8
24  25  8
24  26  8
25  28  8
27  28  8
3  18  8
3  6  8
6  14  8
7  19  8
7  22  8

$$$$