16313040
  -OEChem-04262422192D

 34 36  0     1  0  0  0  0  0999 V2000
    7.2641   -2.2500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5321   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16313040

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
459

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MQAAEAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHwBQAAABrByhmAozxoLABACoAidydASCCAElIgQJiAE2bOgOJjrE/ZuHOajk0BHY69eYyACOAAAAAAACBAAAAAAAAAQIAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[1-(2-bromo-4-fluoro-phenoxy)ethyl]-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-[1-(2-bromo-4-fluorophenoxy)ethyl]-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[1-(2-bromo-4-fluorophenoxy)ethyl]-1<I>H</I>-quinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
2-[1-(2-bromo-4-fluorophenoxy)ethyl]-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[1-(2-bromanyl-4-fluoranyl-phenoxy)ethyl]-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[1-(2-bromo-4-fluoro-phenoxy)ethyl]-1H-quinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12BrFN2O2/c1-9(22-14-7-6-10(18)8-12(14)17)15-19-13-5-3-2-4-11(13)16(21)20-15/h2-9H,1H3,(H,19,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
GPICJXKLNWVOOS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
362.00662

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12BrFN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
363.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=NC(=O)C2=CC=CC=C2N1)OC3=C(C=C(C=C3)F)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=NC(=O)C2=CC=CC=C2N1)OC3=C(C=C(C=C3)F)Br

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
362.00662

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
10  12  8
10  14  8
13  16  8
14  17  8
15  18  8
15  19  8
16  17  8
18  20  8
19  21  8
20  22  8
21  22  8
5  8  8
5  9  8
6  12  8
6  8  8
7  11  3
9  10  8
9  13  8

$$$$