
 DuP 734

 44 45  0  0  0  0  0  0  0  0999 V2000
   -2.6637    0.8001   -3.6671 C   0  0  0  0  0
   -2.0427   -0.5882   -3.7758 C   0  0  0  0  0
   -1.1595    0.6279   -3.5342 C   0  0  0  0  0
   -0.7005    0.9268   -2.0945 C   0  0  0  0  0
    0.7584    0.7453   -1.9582 N   0  0  0  0  0
    1.1777   -0.6536   -2.2006 C   0  0  0  0  0
    2.7119   -0.7434   -2.1827 C   0  0  0  0  0
    3.2939   -0.2549   -0.8411 C   0  0  0  0  0
    2.7493    1.1610   -0.5555 C   0  0  0  0  0
    1.2153    1.1994   -0.6260 C   0  0  0  0  0
    3.0244   -1.2695    0.3006 C   0  0  0  0  0
    3.7323   -0.8846    1.5882 C   0  0  0  0  0
    4.9459   -0.7327    1.5413 O   0  0  0  0  0
    3.0391   -0.7237    2.9107 C   0  0  0  0  0
    3.8061   -0.3941    4.0503 C   0  0  0  0  0
    3.2047   -0.2561    5.3031 C   0  0  0  0  0
    1.8291   -0.4429    5.4456 C   0  0  0  0  0
    1.0540   -0.7653    4.3319 C   0  0  0  0  0
    1.6450   -0.9055    3.0734 C   0  0  0  0  0
    1.2496   -0.3134    6.6631 F   0  0  0  0  0
    1.4420    4.7675    2.0185 Br  0  0  0  0  0
   -3.1020    0.9826   -4.6720 H   0  0  0  0  0
   -3.3283    0.7356   -2.7797 H   0  0  0  0  0
   -1.7150   -0.9787   -4.7622 H   0  0  0  0  0
   -1.9840   -1.2308   -2.8708 H   0  0  0  0  0
   -0.7151    1.2029   -4.3753 H   0  0  0  0  0
   -1.2441    0.3108   -1.3423 H   0  0  0  0  0
   -0.9486    1.9938   -1.8969 H   0  0  0  0  0
    0.8457   -0.9915   -3.2049 H   0  0  0  0  0
    0.7215   -1.3377   -1.4523 H   0  0  0  0  0
    3.0477   -1.7806   -2.3996 H   0  0  0  0  0
    3.0949   -0.0880   -2.9964 H   0  0  0  0  0
    4.3994   -0.1937   -0.9534 H   0  0  0  0  0
    3.1081    1.5345    0.4273 H   0  0  0  0  0
    3.1360    1.8517   -1.3377 H   0  0  0  0  0
    0.7688    0.5753    0.1793 H   0  0  0  0  0
    0.8976    2.2511   -0.4544 H   0  0  0  0  0
    3.4419   -2.2517   -0.0096 H   0  0  0  0  0
    1.9452   -1.4200    0.4292 H   0  0  0  0  0
    4.8766   -0.2479    3.9716 H   0  0  0  0  0
    3.8074   -0.0070    6.1672 H   0  0  0  0  0
   -0.0137   -0.9114    4.4444 H   0  0  0  0  0
    1.0002   -1.1590    2.2511 H   0  0  0  0  0
    0.9671    4.6039    0.5750 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 42  1  0  0  0
 19 43  1  0  0  0
 21 44  1  0  0  0
M  END

>  <Chemical Name>
DuP 734

>  <PubChem CID>
121967

>  <Formula>
C17H23BrFNO

>  <Molecular Weight>
356.279000

>  <IUPAC Name>
2-[1-(cyclopropylmethyl)piperidin-4-yl]-1-(4-fluorophenyl)ethanone;hydrobromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CC1CN2CCC(CC2)CC(=O)C3=CC=C(C=C3)F.Br

>  <Isomeric SMILES>
C1CC1CN2CCC(CC2)CC(=O)C3=CC=C(C=C3)F.Br

>  <InChI Std. ID>
InChI=1S/C17H22FNO.BrH/c18-16-5-3-15(4-6-16)17(20)11-13-7-9-19(10-8-13)12-14-1-2-14;/h3-6,13-14H,1-2,7-12H2;1H

>  <InChI Key>
QLZIAKMYJFJBKA-UHFFFAOYSA-N

