
 GSK334429

 57 59  0  0  0  0  0  0  0  0999 V2000
    8.1635    2.9407   -2.4246 C   0  0  0  0  0
    7.9912    3.4470   -0.9854 C   0  0  0  0  0
    8.2742    4.9555   -0.9320 C   0  0  0  0  0
    6.6935    3.0243   -0.3950 N   0  0  0  0  0
    6.6866    3.2270    1.0644 C   0  0  0  0  0
    5.5538    2.5058    1.8029 C   0  0  0  0  0
    4.2666    3.3245    1.8827 C   0  0  0  0  0
    3.7313    3.8013    0.6132 N   0  0  0  0  0
    4.1536    3.1010   -0.6019 C   0  0  0  0  0
    5.5243    3.5996   -1.0915 C   0  0  0  0  0
    2.8426    4.8625    0.4682 C   0  0  0  0  0
    2.4484    5.2212   -0.6450 O   0  0  0  0  0
    2.3950    5.6264    1.7197 C   0  0  0  0  0
    3.4544    6.6770    2.0939 C   0  0  0  0  0
    2.8487    7.9547    2.6725 C   0  0  0  0  0
    1.9060    8.5532    1.7284 N   0  0  0  0  0
    1.1572    7.6626    0.8355 C   0  0  0  0  0
    1.0217    6.2779    1.4696 C   0  0  0  0  0
    1.8357    9.9290    1.5700 C   0  0  0  0  0
    1.4394   10.5509    0.3814 C   0  0  0  0  0
    1.3563   11.8924    0.1685 N   0  0  0  0  0
    1.6805   12.7121    1.2023 C   0  0  0  0  0
    2.0744   12.1981    2.4352 C   0  0  0  0  0
    2.1487   10.8124    2.6083 C   0  0  0  0  0
    1.6107   14.2225    1.0255 C   0  0  0  0  0
    0.7118   14.8052    1.8738 F   0  0  0  0  0
    2.8041   14.8330    1.2934 F   0  0  0  0  0
    1.2594   14.6342   -0.2254 F   0  0  0  0  0
    7.9538    1.8678   -2.4928 H   0  0  0  0  0
    9.1959    3.0951   -2.7591 H   0  0  0  0  0
    7.5153    3.4673   -3.1323 H   0  0  0  0  0
    8.7852    2.9490   -0.4119 H   0  0  0  0  0
    7.5676    5.5287   -1.5401 H   0  0  0  0  0
    9.2788    5.1659   -1.3162 H   0  0  0  0  0
    8.2382    5.3402    0.0916 H   0  0  0  0  0
    6.6825    4.2921    1.3237 H   0  0  0  0  0
    7.6179    2.8083    1.4680 H   0  0  0  0  0
    5.3704    1.5196    1.3596 H   0  0  0  0  0
    5.8817    2.3066    2.8316 H   0  0  0  0  0
    3.4815    2.7207    2.3528 H   0  0  0  0  0
    4.4446    4.1753    2.5425 H   0  0  0  0  0
    4.1398    2.0187   -0.4309 H   0  0  0  0  0
    3.4224    3.2757   -1.3999 H   0  0  0  0  0
    5.5761    3.3167   -2.1481 H   0  0  0  0  0
    5.5419    4.6947   -1.0459 H   0  0  0  0  0
    2.2612    4.9103    2.5384 H   0  0  0  0  0
    4.0579    6.9379    1.2138 H   0  0  0  0  0
    4.1535    6.2635    2.8283 H   0  0  0  0  0
    2.3340    7.7387    3.6163 H   0  0  0  0  0
    3.6802    8.6332    2.8986 H   0  0  0  0  0
    0.1465    8.0559    0.6701 H   0  0  0  0  0
    1.6568    7.6016   -0.1376 H   0  0  0  0  0
    0.4983    6.3777    2.4301 H   0  0  0  0  0
    0.3895    5.6395    0.8408 H   0  0  0  0  0
    1.1851    9.9642   -0.4975 H   0  0  0  0  0
    2.3175   12.8618    3.2603 H   0  0  0  0  0
    2.4308   10.4352    3.5874 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 14 15  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 17 52  1  0  0  0
 18 53  1  0  0  0
 18 54  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
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 24 57  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
M  END

>  <Chemical Name>
GSK334429

>  <PubChem CID>
11452311

>  <Formula>
C20H29F3N4O

>  <Molecular Weight>
398.474000

>  <IUPAC Name>
(4-propan-2-yl-1,4-diazepan-1-yl)-[1-[6-(trifluoromethyl)pyridin-3-yl]piperidin-4-yl]methanone

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)N1CCCN(CC1)C(=O)C2CCN(CC2)C3=CN=C(C=C3)C(F)(F)F

>  <Isomeric SMILES>
CC(C)N1CCCN(CC1)C(=O)C2CCN(CC2)C3=CN=C(C=C3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C20H29F3N4O/c1-15(2)25-8-3-9-27(13-12-25)19(28)16-6-10-26(11-7-16)17-4-5-18(24-14-17)20(21,22)23/h4-5,14-16H,3,6-13H2,1-2H3

>  <InChI Key>
AHHPKVQYHXNBQN-UHFFFAOYSA-N

