
 Metrenperone

 56 59  0  0  0  0  0  0  0  0999 V2000
    7.1063    3.2995   -0.8804 C   0  0  0  0  0
    6.8342    2.0720   -0.0670 C   0  0  0  0  0
    7.0460    0.8270   -0.5226 C   0  0  0  0  0
    6.7703   -0.3014    0.2434 N   0  0  0  0  0
    6.2799   -0.1864    1.5303 C   0  0  0  0  0
    6.0023   -1.1917    2.2965 N   0  0  0  0  0
    6.1548   -2.4621    1.7977 C   0  0  0  0  0
    6.6189   -2.7260    0.5598 C   0  0  0  0  0
    6.9937   -1.5582   -0.2926 C   0  0  0  0  0
    7.4643   -1.7508   -1.4167 O   0  0  0  0  0
    6.7333   -4.0814   -0.1051 C   0  0  0  0  0
    8.1839   -4.5892   -0.2349 C   0  0  0  0  0
    8.3038   -5.9149   -0.8959 N   0  0  0  0  0
    7.6691   -6.9748   -0.0964 C   0  0  0  0  0
    7.8488   -8.3663   -0.7115 C   0  0  0  0  0
    9.3151   -8.7051   -1.0002 C   0  0  0  0  0
    9.9347   -7.5662   -1.8117 C   0  0  0  0  0
    9.7269   -6.2069   -1.1380 C   0  0  0  0  0
   10.0931   -8.9813    0.2916 C   0  0  0  0  0
    9.6099   -8.7971    1.4078 O   0  0  0  0  0
   11.4941   -9.4882    0.2222 C   0  0  0  0  0
   11.9599  -10.2677   -0.8438 C   0  0  0  0  0
   13.2760  -10.7395   -0.8364 C   0  0  0  0  0
   14.1163  -10.4305    0.2287 C   0  0  0  0  0
   13.6679   -9.6588    1.2929 C   0  0  0  0  0
   12.3533   -9.1909    1.2929 C   0  0  0  0  0
   15.3743  -10.8894    0.2300 F   0  0  0  0  0
    5.7079   -3.5135    2.7848 C   0  0  0  0  0
    6.0555    1.1911    2.0486 C   0  0  0  0  0
    6.3157    2.2489    1.2713 C   0  0  0  0  0
    7.8045    3.9627   -0.3588 H   0  0  0  0  0
    6.1774    3.8492   -1.0663 H   0  0  0  0  0
    7.5474    3.0537   -1.8524 H   0  0  0  0  0
    7.4361    0.6488   -1.5220 H   0  0  0  0  0
    6.2745   -4.0319   -1.1012 H   0  0  0  0  0
    6.1310   -4.8093    0.4401 H   0  0  0  0  0
    8.6571   -4.6167    0.7563 H   0  0  0  0  0
    8.7499   -3.8615   -0.8298 H   0  0  0  0  0
    6.5890   -6.8039   -0.0415 H   0  0  0  0  0
    8.0454   -6.9575    0.9324 H   0  0  0  0  0
    7.4047   -9.1163   -0.0457 H   0  0  0  0  0
    7.2839   -8.4122   -1.6525 H   0  0  0  0  0
    9.3184   -9.6296   -1.5891 H   0  0  0  0  0
   11.0065   -7.7276   -1.9711 H   0  0  0  0  0
    9.4741   -7.5468   -2.8087 H   0  0  0  0  0
   10.2989   -6.1694   -0.2020 H   0  0  0  0  0
   10.1470   -5.4415   -1.8026 H   0  0  0  0  0
   11.3176  -10.5388   -1.6759 H   0  0  0  0  0
   13.6500  -11.3543   -1.6498 H   0  0  0  0  0
   14.3374   -9.4327    2.1168 H   0  0  0  0  0
   11.9980   -8.5952    2.1324 H   0  0  0  0  0
    5.6680   -4.5260    2.3824 H   0  0  0  0  0
    4.7018   -3.2763    3.1510 H   0  0  0  0  0
    6.3856   -3.5272    3.6453 H   0  0  0  0  0
    5.6652    1.2854    3.0540 H   0  0  0  0  0
    6.1409    3.2556    1.6386 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2 30  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 46  1  0  0  0
 18 47  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 51  1  0  0  0
 28 52  1  0  0  0
 28 53  1  0  0  0
 28 54  1  0  0  0
 29 30  2  0  0  0
 29 55  1  0  0  0
 30 56  1  0  0  0
M  END

>  <Chemical Name>
Metrenperone

>  <PubChem CID>
72005

>  <Formula>
C24H26FN3O2

>  <Molecular Weight>
407.489000

>  <IUPAC Name>
3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-2,7-dimethylpyrido[1,2-a]pyrimidin-4-one

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CN2C(=NC(=C(C2=O)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F)C)C=C1

>  <Isomeric SMILES>
CC1=CN2C(=NC(=C(C2=O)CCN3CCC(CC3)C(=O)C4=CC=C(C=C4)F)C)C=C1

>  <InChI Std. ID>
InChI=1S/C24H26FN3O2/c1-16-3-8-22-26-17(2)21(24(30)28(22)15-16)11-14-27-12-9-19(10-13-27)23(29)18-4-6-20(25)7-5-18/h3-8,15,19H,9-14H2,1-2H3

>  <InChI Key>
AXQRPYKSPHUOGZ-UHFFFAOYSA-N

