
 DUP-734 free base

 42 44  0  0  0  0  0  0  0  0999 V2000
   -2.3107   -1.0252    0.4233 C   0  0  0  0  0
   -1.7281    0.3588    0.4292 C   0  0  0  0  0
   -0.8841   -0.8150    0.8650 C   0  0  0  0  0
    0.2486   -1.3001    0.0050 C   0  0  0  0  0
    1.5493   -0.9562    0.5944 N   0  0  0  0  0
    2.6528   -1.6075   -0.1274 C   0  0  0  0  0
    3.0022   -0.9569   -1.4734 C   0  0  0  0  0
    3.2564    0.5549   -1.3513 C   0  0  0  0  0
    2.0762    1.1947   -0.6016 C   0  0  0  0  0
    1.7810    0.4886    0.7232 C   0  0  0  0  0
    4.6178    0.8300   -0.6777 C   0  0  0  0  0
    4.9550    2.3118   -0.6096 C   0  0  0  0  0
    4.5894    3.1128   -1.4645 O   0  0  0  0  0
    5.7523    2.8024    0.5487 C   0  0  0  0  0
    5.5719    4.1282    0.9678 C   0  0  0  0  0
    6.2843    4.6188    2.0639 C   0  0  0  0  0
    7.1795    3.7871    2.7268 C   0  0  0  0  0
    7.3793    2.4742    2.3127 C   0  0  0  0  0
    6.6655    1.9766    1.2194 C   0  0  0  0  0
    7.8629    4.2570    3.7780 F   0  0  0  0  0
   -3.0433   -1.2687    1.1848 H   0  0  0  0  0
   -2.4938   -1.4989   -0.5345 H   0  0  0  0  0
   -2.0605    1.0514    1.1933 H   0  0  0  0  0
   -1.5206    0.8241   -0.5278 H   0  0  0  0  0
   -0.6851   -0.9496    1.9224 H   0  0  0  0  0
    0.1475   -0.9295   -1.0223 H   0  0  0  0  0
    0.1599   -2.3935   -0.0427 H   0  0  0  0  0
    2.4317   -2.6710   -0.2834 H   0  0  0  0  0
    3.5387   -1.5981    0.5199 H   0  0  0  0  0
    3.8805   -1.4545   -1.9027 H   0  0  0  0  0
    2.1807   -1.1236   -2.1814 H   0  0  0  0  0
    3.2886    0.9798   -2.3630 H   0  0  0  0  0
    2.2617    2.2574   -0.4110 H   0  0  0  0  0
    1.1860    1.1580   -1.2420 H   0  0  0  0  0
    2.6249    0.6382    1.4083 H   0  0  0  0  0
    0.9405    0.9845    1.2214 H   0  0  0  0  0
    5.4176    0.3446   -1.2501 H   0  0  0  0  0
    4.6274    0.4082    0.3309 H   0  0  0  0  0
    4.8719    4.7779    0.4469 H   0  0  0  0  0
    6.1468    5.6416    2.4023 H   0  0  0  0  0
    8.0917    1.8491    2.8425 H   0  0  0  0  0
    6.8458    0.9538    0.8996 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  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 39  1  0  0  0
 16 17  2  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 42  1  0  0  0
M  END

>  <Chemical Name>
DUP-734 free base

>  <PubChem CID>
121968

>  <Formula>
C17H22FNO

>  <Molecular Weight>
275.367000

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

>  <XlogP>
3.200

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C17H22FNO/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

>  <InChI Key>
KWRMWQDKOGFMKP-UHFFFAOYSA-N

