
 Lorpiprazole

 55 59  0  0  0  0  0  0  0  0999 V2000
    4.5767   -1.7806    3.1160 C   0  0  0  0  0
    3.5940   -1.5426    4.2533 C   0  0  0  0  0
    2.2225   -1.3625    3.5836 C   0  0  0  0  0
    1.8044    0.1211    3.4244 C   0  0  0  0  0
    1.9915    0.3638    2.0172 N   0  0  0  0  0
    2.0474    1.4228    1.1869 C   0  0  0  0  0
    2.3138    0.9624   -0.0268 N   0  0  0  0  0
    2.4684   -0.4193    0.0442 N   0  0  0  0  0
    2.2857   -0.7428    1.2974 C   0  0  0  0  0
    2.3806   -1.9513    2.1365 C   0  0  0  0  0
    3.7660   -2.5875    2.1093 C   0  0  0  0  0
    1.8913    2.8368    1.6004 C   0  0  0  0  0
    0.7882    3.5384    0.7948 C   0  0  0  0  0
    0.5266    4.9150    1.2577 N   0  0  0  0  0
    1.6766    5.8281    1.0449 C   0  0  0  0  0
    1.9712    6.2055   -0.4278 C   0  0  0  0  0
    0.7582    6.7707   -1.0360 N   0  0  0  0  0
   -0.4238    5.8916   -0.9273 C   0  0  0  0  0
   -0.6505    5.4918    0.5550 C   0  0  0  0  0
    0.8375    7.7108   -2.0514 C   0  0  0  0  0
    2.0155    7.9528   -2.7752 C   0  0  0  0  0
    2.1016    8.9764   -3.7262 C   0  0  0  0  0
    1.0034    9.7905   -3.9809 C   0  0  0  0  0
   -0.1915    9.5798   -3.2890 C   0  0  0  0  0
   -0.2566    8.5411   -2.3383 C   0  0  0  0  0
   -1.4013   10.4454   -3.5207 C   0  0  0  0  0
   -2.4539    9.7450   -4.0279 F   0  0  0  0  0
   -1.8590   11.0254   -2.3755 F   0  0  0  0  0
   -1.1821   11.4701   -4.3921 F   0  0  0  0  0
    5.4712   -2.3151    3.4491 H   0  0  0  0  0
    4.8948   -0.8262    2.6800 H   0  0  0  0  0
    3.8878   -0.6988    4.8843 H   0  0  0  0  0
    3.5652   -2.4338    4.8926 H   0  0  0  0  0
    1.4654   -1.9035    4.1646 H   0  0  0  0  0
    2.4123    0.8217    4.0013 H   0  0  0  0  0
    0.7415    0.2638    3.6419 H   0  0  0  0  0
    1.5858   -2.6623    1.8898 H   0  0  0  0  0
    3.6991   -3.6283    2.4496 H   0  0  0  0  0
    4.2282   -2.5845    1.1172 H   0  0  0  0  0
    2.8567    3.3291    1.4477 H   0  0  0  0  0
    1.6627    2.9038    2.6732 H   0  0  0  0  0
   -0.1346    2.9542    0.9219 H   0  0  0  0  0
    1.0279    3.5058   -0.2742 H   0  0  0  0  0
    2.5857    5.4378    1.5130 H   0  0  0  0  0
    1.4591    6.7562    1.5934 H   0  0  0  0  0
    2.7887    6.9354   -0.4122 H   0  0  0  0  0
    2.3094    5.3310   -0.9963 H   0  0  0  0  0
   -1.3411    6.3640   -1.2897 H   0  0  0  0  0
   -0.2675    4.9969   -1.5425 H   0  0  0  0  0
   -0.9514    6.3922    1.1072 H   0  0  0  0  0
   -1.5040    4.8066    0.6254 H   0  0  0  0  0
    2.8977    7.3402   -2.6186 H   0  0  0  0  0
    3.0358    9.1385   -4.2601 H   0  0  0  0  0
    1.0870   10.5917   -4.7117 H   0  0  0  0  0
   -1.1795    8.4293   -1.7745 H   0  0  0  0  0
  1  2  1  0  0  0
  1 11  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 10  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 52  1  0  0  0
 22 23  2  0  0  0
 22 53  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 24 26  1  0  0  0
 25 55  1  0  0  0
 26 29  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
M  END

>  <Chemical Name>
Lorpiprazole

>  <PubChem CID>
20055414

>  <Formula>
C21H26F3N5

>  <Molecular Weight>
405.469000

>  <IUPAC Name>
(5aR,8aS)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-5,5a,6,7,8,8a-hexahydrocyclopenta[3,4]pyrrolo[1,5-b][1,2,4]triazole

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC2CN3C(=NN=C3C2C1)CCN4CCN(CC4)C5=CC=CC(=C5)C(F)(F)F

>  <Isomeric SMILES>
C1C[C@H]2CN3C(=NN=C3[C@H]2C1)CCN4CCN(CC4)C5=CC=CC(=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C21H26F3N5/c22-21(23,24)16-4-2-5-17(13-16)28-11-9-27(10-12-28)8-7-19-25-26-20-18-6-1-3-15(18)14-29(19)20/h2,4-5,13,15,18H,1,3,6-12,14H2/t15-,18-/m0/s1

>  <InChI Key>
BNRMWKUVWLKDQJ-YJBOKZPZSA-N

