7628255
  -OEChem-05102411502D

 36 38  0     0  0  0  0  0  0999 V2000
   11.5942   -0.2673    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -1.7673    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -0.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -0.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0573   -0.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  2  0  0  0  0
  4 12  2  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  1  0  0  0  0
 15 28  1  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  0  0  0  0
 17 21  1  0  0  0  0
 17 30  1  0  0  0  0
 18 22  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 24 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7628255

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
504

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MYAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHwAAAAAADAzBmBYxxoMABACoAqVTdACCCAEkIgAJiAGObMgMJjqE/buEMahkxhGI6ceYzIDOIAAAAAACAABAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-[4-(difluoromethoxy)phenyl]-2-oxo-ethyl]quinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]-4-quinazolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]quinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
3-[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl]quinazolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-[4-[bis(fluoranyl)methoxy]phenyl]-2-oxidanylidene-ethyl]quinazolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-[4-(difluoromethoxy)phenyl]-2-keto-ethyl]quinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H12F2N2O3/c18-17(19)24-12-7-5-11(6-8-12)15(22)9-21-10-20-14-4-2-1-3-13(14)16(21)23/h1-8,10,17H,9H2

> <PUBCHEM_IUPAC_INCHIKEY>
GSIGCRWWQCCJNZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
330.08159857

> <PUBCHEM_MOLECULAR_FORMULA>
C17H12F2N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
330.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)N(C=N2)CC(=O)C3=CC=C(C=C3)OC(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)N(C=N2)CC(=O)C3=CC=C(C=C3)OC(F)F

> <PUBCHEM_CACTVS_TPSA>
59

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.08159857

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
11  16  8
13  17  8
13  18  8
15  19  8
16  20  8
17  21  8
18  22  8
19  20  8
21  23  8
22  23  8
6  10  8
6  14  8
7  11  8
7  14  8
9  10  8
9  11  8
9  15  8

$$$$