38503
  -OEChem-05062421082D

 39 41  0     0  0  0  0  0  0999 V2000
    5.5301    3.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -2.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0862   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7062   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3541   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9741   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -0.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -1.7384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.5862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -2.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1272    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 14  2  0  0  0  0
  9 24  1  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
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38503

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
454

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IQAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHwAAAAAADCjBGAwzwIMAAACoAyRiVACCAAAhAgAIiAAoZJiIIKLAkZGEIAhghgLIyCcQgMAOQAAAQAACAACAAACAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(4-fluorophenyl)-1-isopropyl-7-methyl-quinazolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-(4-fluorophenyl)-7-methyl-1-propan-2-yl-2-quinazolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(4-fluorophenyl)-7-methyl-1-propan-2-ylquinazolin-2-one

> <PUBCHEM_IUPAC_NAME>
4-(4-fluorophenyl)-7-methyl-1-propan-2-ylquinazolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(4-fluorophenyl)-7-methyl-1-propan-2-yl-quinazolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(4-fluorophenyl)-1-isopropyl-7-methyl-quinazolin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17FN2O/c1-11(2)21-16-10-12(3)4-9-15(16)17(20-18(21)22)13-5-7-14(19)8-6-13/h4-11H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZWOUXWWGKJBAHQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
296.13249133

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17FN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
296.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)C(=NC(=O)N2C(C)C)C3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)C(=NC(=O)N2C(C)C)C3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
32.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
296.13249133

> <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>
13  16  8
14  16  8
15  18  8
15  19  8
18  20  8
19  21  8
20  22  8
21  22  8
3  10  8
3  6  8
4  10  8
4  8  8
6  7  8
6  9  8
7  13  8
7  8  8
9  14  8

$$$$