16188379
  -OEChem-05142420492D

 51 54  0     1  0  0  0  0  0999 V2000
   10.8031   -2.4490    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6385   -3.8580    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8141   -2.2399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4806    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    1.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437    0.3873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9806    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347   -1.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128   -1.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195   -2.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2208   -3.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2153   -3.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6330   -3.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6221   -4.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0398   -4.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0343   -4.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    4.4806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    4.4806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.6006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739   -1.4288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2180   -2.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8628   -2.7539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2387   -4.2364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6753   -5.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2864   -5.5470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 18  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  2  0  0  0  0
 17 42  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16188379

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
568

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MYAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHwAEAAAADCzhng4yhpMQBACpA6VyUgKCCAAmIgAomCH+bNoNZjqEtZ+WOajmxhmK6ce/1IIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[5-[(2,6-difluorophenoxy)methyl]isoxazol-3-yl]-(4-methyl-3-phenyl-piperazin-1-yl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[5-[(2,6-difluorophenoxy)methyl]-3-isoxazolyl]-(4-methyl-3-phenyl-1-piperazinyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[5-[(2,6-difluorophenoxy)methyl]-1,2-oxazol-3-yl]-(4-methyl-3-phenylpiperazin-1-yl)methanone

> <PUBCHEM_IUPAC_NAME>
[5-[(2,6-difluorophenoxy)methyl]-1,2-oxazol-3-yl]-(4-methyl-3-phenylpiperazin-1-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[5-[[2,6-bis(fluoranyl)phenoxy]methyl]-1,2-oxazol-3-yl]-(4-methyl-3-phenyl-piperazin-1-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-[(2,6-difluorophenoxy)methyl]isoxazol-3-yl]-(4-methyl-3-phenyl-piperazino)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21F2N3O3/c1-26-10-11-27(13-20(26)15-6-3-2-4-7-15)22(28)19-12-16(30-25-19)14-29-21-17(23)8-5-9-18(21)24/h2-9,12,20H,10-11,13-14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
QMGOQBMPMWYBNH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
413.15509786

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21F2N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
413.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1C2=CC=CC=C2)C(=O)C3=NOC(=C3)COC4=C(C=CC=C4F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1C2=CC=CC=C2)C(=O)C3=NOC(=C3)COC4=C(C=CC=C4F)F

> <PUBCHEM_CACTVS_TPSA>
58.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.15509786

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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
13  17  8
16  19  8
17  20  8
18  22  8
19  21  8
20  21  8
22  23  8
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8
4  23  8
4  8  8
8  18  8
9  13  3

$$$$