3822
  -OEChem-05052406552D

 51 54  0     0  0  0  0  0  0999 V2000
   14.1923    0.4400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976   -2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947   -2.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0573    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.7146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.1071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.7729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 23  1  0  0  0  0
 19 43  1  0  0  0  0
 20 24  2  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 23 46  1  0  0  0  0
 24 27  1  0  0  0  0
 24 47  1  0  0  0  0
 25 28  1  0  0  0  0
 25 48  1  0  0  0  0
 26 29  1  0  0  0  0
 26 49  1  0  0  0  0
 28 29  2  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3822

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
627

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACxQAAAHwAQAAAADQzBmAwxwIPAAACIAqVSUACCAAAlAgAIiAEIZMiIYDrA1ZGUIYholyLIyecciMCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[2-[4-(4-fluorobenzoyl)-1-piperidyl]ethyl]-1H-quinazoline-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3-[2-[4-[(4-fluorophenyl)-oxomethyl]-1-piperidinyl]ethyl]-1H-quinazoline-2,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1<I>H</I>-quinazoline-2,4-dione

> <PUBCHEM_IUPAC_NAME>
3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-[4-(4-fluorophenyl)carbonylpiperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[2-[4-(4-fluorobenzoyl)piperidino]ethyl]-1H-quinazoline-2,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)

> <PUBCHEM_IUPAC_INCHIKEY>
FPCCSQOGAWCVBH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
395.16451973

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22FN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
395.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O

> <PUBCHEM_CACTVS_TPSA>
69.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.16451973

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
16  19  8
16  20  8
17  21  8
19  23  8
20  24  8
21  22  8
21  25  8
22  26  8
23  27  8
24  27  8
25  28  8
26  29  8
28  29  8
6  17  8
6  18  8
7  18  8
7  22  8

$$$$