
 CHEMBL2113739

 66 69  0  0  0  0  0  0  0  0999 V2000
    4.1026    1.2835    0.2440 C   0  0  0  0  0
    2.8700    0.4969    0.2446 N   0  0  0  0  0
    2.9124   -0.7257   -0.4813 C   0  0  0  0  0
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    3.2141   -4.4611    1.5034 O   0  0  0  0  0
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    3.6339    3.8146   -5.1942 F   0  0  0  0  0
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    2.0656    1.8709    1.9035 O   0  0  0  0  0
    0.6078    0.1295    1.3933 C   0  0  0  0  0
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   -1.2126   -0.4109    2.9529 C   0  0  0  0  0
   -0.0284    0.2797    2.6395 C   0  0  0  0  0
   -1.8833   -0.1883    4.2891 C   0  0  0  0  0
   -1.0554   -0.4402    5.3383 F   0  0  0  0  0
   -2.3151    1.0927    4.4442 F   0  0  0  0  0
   -2.9782   -0.9758    4.4782 F   0  0  0  0  0
   -1.6893   -2.4679   -0.2279 C   0  0  0  0  0
   -1.7227   -3.7234    0.3010 F   0  0  0  0  0
   -2.9623   -2.1874   -0.6144 F   0  0  0  0  0
   -0.9578   -2.5690   -1.3732 F   0  0  0  0  0
    4.5631    1.2089    1.2356 H   0  0  0  0  0
    3.8615    2.3341    0.0553 H   0  0  0  0  0
    4.8220    0.9324   -0.5007 H   0  0  0  0  0
    2.9856   -2.0829   -3.6174 H   0  0  0  0  0
    2.8323   -4.1435   -2.3462 H   0  0  0  0  0
    2.8158   -1.9131    1.3330 H   0  0  0  0  0
    1.5042   -5.3172   -1.0554 H   0  0  0  0  0
    2.7438   -7.1226    0.7466 H   0  0  0  0  0
   -0.1882   -6.4515    1.4284 H   0  0  0  0  0
    1.1371   -5.7157    2.3042 H   0  0  0  0  0
    2.0086   -7.9846    2.9311 H   0  0  0  0  0
    0.4543   -7.5368    3.6138 H   0  0  0  0  0
    0.3557   -9.8301    2.9305 H   0  0  0  0  0
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    2.1217   -9.6568    1.0615 H   0  0  0  0  0
    0.6964  -10.6577    0.7355 H   0  0  0  0  0
    0.3613   -9.3987   -1.0849 H   0  0  0  0  0
    1.6890    1.7096   -1.7376 H   0  0  0  0  0
    2.0332    3.6914   -3.1533 H   0  0  0  0  0
    4.8750    1.5600   -5.5331 H   0  0  0  0  0
    4.6372   -0.4174   -4.0863 H   0  0  0  0  0
    0.3923   -0.7514   -0.5738 H   0  0  0  0  0
   -2.6354   -1.8795    2.2509 H   0  0  0  0  0
    0.4047    0.9481    3.3867 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2 27  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 46  1  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
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  9 11  1  0  0  0
  9 10  2  0  0  0
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 22 23  2  0  0  0
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 27 29  1  0  0  0
 27 28  2  0  0  0
 29 34  1  0  0  0
 29 30  2  0  0  0
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 30 64  1  0  0  0
 31 32  2  0  0  0
 31 39  1  0  0  0
 32 33  1  0  0  0
 32 65  1  0  0  0
 33 34  2  0  0  0
 33 35  1  0  0  0
 34 66  1  0  0  0
 35 38  1  0  0  0
 35 37  1  0  0  0
 35 36  1  0  0  0
 39 42  1  0  0  0
 39 41  1  0  0  0
 39 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2113739

>  <PubChem CID>
71450941

>  <Formula>
C29H24F7N3O3

>  <Molecular Weight>
595.518000

>  <IUPAC Name>
3-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]-4-(4-fluorophenyl)-N-[(3R)-2-oxoazepan-3-yl]benzamide

>  <XlogP>
5.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CN(C1=C(C=CC(=C1)C(=O)NC2CCCCNC2=O)C3=CC=C(C=C3)F)C(=O)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F

>  <Isomeric SMILES>
CN(C1=C(C=CC(=C1)C(=O)N[C@@H]2CCCCNC2=O)C3=CC=C(C=C3)F)C(=O)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C29H24F7N3O3/c1-39(27(42)18-12-19(28(31,32)33)15-20(13-18)29(34,35)36)24-14-17(7-10-22(24)16-5-8-21(30)9-6-16)25(40)38-23-4-2-3-11-37-26(23)41/h5-10,12-15,23H,2-4,11H2,1H3,(H,37,41)(H,38,40)/t23-/m1/s1

>  <InChI Key>
AZDSYYOXSFTNRY-HSZRJFAPSA-N

