146674165
  -OEChem-07152006022D

 38 40  0     1  0  0  0  0  0999 V2000
    7.2641    4.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.2500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5321   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.2847    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
    8.1301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 13  2  0  0  0  0
  6  3  1  1  0  0  0
  3  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 22  2  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146674165

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
432

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IQAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHwAQAAAADCjBmAwzwILAAACoAidydACCAAEkAgAJiIE4ZMgIYDqA3ZGUIYhglACIyccYiACOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(1S)-1-[(4-fluorophenyl)methylamino]ethyl]-3H-quinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(1S)-1-[(4-fluorophenyl)methylamino]ethyl]-3H-quinazolin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(1<I>S</I>)-1-[(4-fluorophenyl)methylamino]ethyl]-3<I>H</I>-quinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
2-[(1S)-1-[(4-fluorophenyl)methylamino]ethyl]-3H-quinazolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(1S)-1-[(4-fluorophenyl)methylamino]ethyl]-3H-quinazolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(1S)-1-[(4-fluorobenzyl)amino]ethyl]-3H-quinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16FN3O/c1-11(19-10-12-6-8-13(18)9-7-12)16-20-15-5-3-2-4-14(15)17(22)21-16/h2-9,11,19H,10H2,1H3,(H,20,21,22)/t11-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UDRDVKGEUFABLO-NSHDSACASA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
297.12774

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16FN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
297.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=NC2=CC=CC=C2C(=O)N1)NCC3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C1=NC2=CC=CC=C2C(=O)N1)NCC3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
53.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
297.12774

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  16  8
10  17  8
11  12  8
11  14  8
12  13  8
12  15  8
14  18  8
15  19  8
16  20  8
17  21  8
18  19  8
20  22  8
21  22  8
6  3  5
4  13  8
4  7  8
5  11  8
5  7  8

$$$$
