
 CHEMBL3356404

 61 63  0  0  0  0  0  0  0  0999 V2000
   14.1877    3.8576    9.0559 C   0  0  0  0  0
   13.8041    3.4027    7.6452 C   0  0  0  0  0
   14.4009    2.0197    7.3727 C   0  0  0  0  0
   12.2752    3.4037    7.4987 C   0  0  0  0  0
   11.7937    3.2321    6.0720 C   0  0  0  0  0
   12.4971    3.2364    5.0726 O   0  0  0  0  0
   10.4039    3.1060    6.1080 O   0  0  0  0  0
    9.7567    2.9364    4.8768 C   0  0  0  0  0
    8.7685    3.8576    4.5421 C   0  0  0  0  0
    8.0464    3.6832    3.3640 C   0  0  0  0  0
    8.3057    2.5843    2.5415 C   0  0  0  0  0
    9.2966    1.6489    2.8816 C   0  0  0  0  0
   10.0180    1.8284    4.0693 C   0  0  0  0  0
    9.5489    0.4616    1.9844 C   0  0  0  0  0
    8.6176   -0.7081    2.2853 C   0  0  0  0  0
    7.5011   -0.7344    1.7547 O   0  0  0  0  0
    9.0164   -1.7086    3.1799 N   0  0  0  0  0
    8.0708   -2.8212    3.3600 C   0  0  0  0  0
    8.3023   -3.9757    2.3732 C   0  0  0  0  0
    9.5761   -4.6680    2.5976 N   0  0  0  0  0
   10.6811   -4.0230    2.0514 C   0  0  0  0  0
   11.1239   -2.7666    2.4734 C   0  0  0  0  0
   10.4273   -1.9541    3.5532 C   0  0  0  0  0
   10.6033   -2.5211    4.9687 C   0  0  0  0  0
   12.0554   -2.5170    5.3403 C   0  0  0  0  0
   12.7356   -1.5307    5.5500 O   0  0  0  0  0
   12.5848   -3.7535    5.3730 O   0  0  0  0  0
   12.2570   -2.2270    1.8419 C   0  0  0  0  0
   12.8941   -2.9263    0.8247 C   0  0  0  0  0
   12.3966   -4.1701    0.4582 C   0  0  0  0  0
   11.3108   -4.7095    1.0781 N   0  0  0  0  0
   13.0674   -4.9622   -0.6539 C   0  0  0  0  0
   13.6102   -6.1375   -0.2240 F   0  0  0  0  0
   12.2238   -5.2832   -1.6760 F   0  0  0  0  0
   14.1014   -4.2853   -1.2423 F   0  0  0  0  0
   13.7997    4.8608    9.2617 H   0  0  0  0  0
   15.2760    3.8912    9.1727 H   0  0  0  0  0
   13.7864    3.1771    9.8151 H   0  0  0  0  0
   14.2383    4.1121    6.9295 H   0  0  0  0  0
   13.9713    1.2629    8.0379 H   0  0  0  0  0
   15.4851    2.0290    7.5291 H   0  0  0  0  0
   14.2221    1.7026    6.3410 H   0  0  0  0  0
   11.8761    4.3632    7.8500 H   0  0  0  0  0
   11.8423    2.6036    8.1110 H   0  0  0  0  0
    8.5590    4.7024    5.1907 H   0  0  0  0  0
    7.2750    4.3967    3.0868 H   0  0  0  0  0
    7.7226    2.4557    1.6304 H   0  0  0  0  0
   10.7869    1.1241    4.3687 H   0  0  0  0  0
   10.6036    0.1865    1.9932 H   0  0  0  0  0
    9.3691    0.7540    0.9404 H   0  0  0  0  0
    7.0448   -2.4562    3.2343 H   0  0  0  0  0
    8.1333   -3.1726    4.3947 H   0  0  0  0  0
    8.2263   -3.6307    1.3345 H   0  0  0  0  0
    7.5046   -4.7131    2.5189 H   0  0  0  0  0
    9.7351   -4.8829    3.5747 H   0  0  0  0  0
   10.9137   -0.9778    3.5848 H   0  0  0  0  0
   10.2093   -3.5339    5.0897 H   0  0  0  0  0
   10.0740   -1.9011    5.7020 H   0  0  0  0  0
   13.5384   -3.6249    5.5655 H   0  0  0  0  0
   12.6469   -1.2519    2.1305 H   0  0  0  0  0
   13.7605   -2.4984    0.3273 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
 10 11  2  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
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 24 25  1  0  0  0
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 28 29  2  0  0  0
 28 60  1  0  0  0
 29 30  1  0  0  0
 29 61  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 32 35  1  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3356404

>  <PubChem CID>
91827364

>  <Formula>
C24H26F3N3O5

>  <Molecular Weight>
493.483000

>  <IUPAC Name>
2-[(5R)-4-[2-[3-(3-methylbutanoyloxy)phenyl]acetyl]-8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-5-yl]acetic acid

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)CC(=O)OC1=CC=CC(=C1)CC(=O)N2CCNC3=C(C2CC(=O)O)C=CC(=N3)C(F)(F)F

>  <Isomeric SMILES>
CC(C)CC(=O)OC1=CC=CC(=C1)CC(=O)N2CCNC3=C([C@H]2CC(=O)O)C=CC(=N3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C24H26F3N3O5/c1-14(2)10-22(34)35-16-5-3-4-15(11-16)12-20(31)30-9-8-28-23-17(18(30)13-21(32)33)6-7-19(29-23)24(25,26)27/h3-7,11,14,18H,8-10,12-13H2,1-2H3,(H,28,29)(H,32,33)/t18-/m1/s1

>  <InChI Key>
CJLZUKCACMUYFP-GOSISDBHSA-N

