17653276
  -OEChem-04252420472D

 45 48  0     0  0  0  0  0  0999 V2000
    5.5321   -3.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2500    0.0000 N   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
    5.5321    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2500    0.0000 C   0  0  0  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
    4.6660   -1.7500    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   -1.2500    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
    2.9061   -1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.2847    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
    7.2641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2292    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
    8.1301   -1.7500    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
    7.4762    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.8700    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
    8.6671   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  1  0  0  0  0
 18 39  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17653276

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
517

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IQAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHwAAAAAADAjBmAwxwIMAAACoAidydACCAAElAgAJiAEYZMgIYDrA3ZGUIYhghADIyccYiACOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(2-fluorophenyl)-2-(1-piperidylmethyl)quinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(2-fluorophenyl)-2-(1-piperidinylmethyl)-4-quinazolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2-fluorophenyl)-2-(piperidin-1-ylmethyl)quinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
3-(2-fluorophenyl)-2-(piperidin-1-ylmethyl)quinazolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-fluorophenyl)-2-(piperidin-1-ylmethyl)quinazolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-fluorophenyl)-2-(piperidinomethyl)quinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20FN3O/c21-16-9-3-5-11-18(16)24-19(14-23-12-6-1-7-13-23)22-17-10-4-2-8-15(17)20(24)25/h2-5,8-11H,1,6-7,12-14H2

> <PUBCHEM_IUPAC_INCHIKEY>
KTXWQDCBZFZSNC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
337.15904043

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20FN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
337.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(CC1)CC2=NC3=CC=CC=C3C(=O)N2C4=CC=CC=C4F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(CC1)CC2=NC3=CC=CC=C3C(=O)N2C4=CC=CC=C4F

> <PUBCHEM_CACTVS_TPSA>
35.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.15904043

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  15  8
14  15  8
14  18  8
15  17  8
16  19  8
16  20  8
17  21  8
18  22  8
19  23  8
20  24  8
21  22  8
23  25  8
24  25  8
4  12  8
4  13  8
5  12  8
5  14  8

$$$$