49771550
  -OEChem-05132406582D

 33 35  0     0  0  0  0  0  0999 V2000
    2.0000   -1.3693    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3693    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0656    2.6648    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026    1.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    2.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.4671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    1.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116   -0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6698    1.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    3.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6643    1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    3.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0710    2.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.2133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.4770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6405   -0.8825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7231    2.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.1793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4176    0.9758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1243    3.7664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0287    1.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7354    3.9357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  1  0  0  0  0
 18 30  1  0  0  0  0
 19 21  2  0  0  0  0
 19 31  1  0  0  0  0
 20 22  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49771550

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
342

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IYAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHwAQAAAADAzBmgw91JLIFECoArR3dASCiCk7QiAJ2AGrZImOIDLAnbGNIAhs1gNYyCeYyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(2,6-difluorophenyl)methyl]-N-(4-fluorophenyl)oxazol-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(2,6-difluorophenyl)methyl]-N-(4-fluorophenyl)-2-oxazolamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(2,6-difluorophenyl)methyl]-<I>N</I>-(4-fluorophenyl)-1,3-oxazol-2-amine

> <PUBCHEM_IUPAC_NAME>
5-[(2,6-difluorophenyl)methyl]-N-(4-fluorophenyl)-1,3-oxazol-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[[2,6-bis(fluoranyl)phenyl]methyl]-N-(4-fluorophenyl)-1,3-oxazol-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-(2,6-difluorobenzyl)oxazol-2-yl]-(4-fluorophenyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H11F3N2O/c17-10-4-6-11(7-5-10)21-16-20-9-12(22-16)8-13-14(18)2-1-3-15(13)19/h1-7,9H,8H2,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
BCUIHJUFSGBJGI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
304.08234746

> <PUBCHEM_MOLECULAR_FORMULA>
C16H11F3N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
304.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C(=C1)F)CC2=CN=C(O2)NC3=CC=C(C=C3)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C(=C1)F)CC2=CN=C(O2)NC3=CC=C(C=C3)F)F

> <PUBCHEM_CACTVS_TPSA>
38.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.08234746

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
10  15  8
11  16  8
14  18  8
14  19  8
15  17  8
16  17  8
18  20  8
19  21  8
20  22  8
21  22  8
4  12  8
4  9  8
6  12  8
6  13  8
8  10  8
8  11  8
9  13  8

$$$$