
 CHEMBL3356410

 61 63  0  0  0  0  0  0  0  0999 V2000
    7.6034    2.3438   -8.7543 C   0  0  0  0  0
    8.5224    1.4642   -7.9036 C   0  0  0  0  0
    9.0263    0.2762   -8.7208 C   0  0  0  0  0
    9.7060    2.2680   -7.3512 C   0  0  0  0  0
    9.2406    3.3513   -6.5321 O   0  0  0  0  0
    9.2046    3.1168   -5.1937 C   0  0  0  0  0
    9.4991    2.0781   -4.6323 O   0  0  0  0  0
    8.7957    4.3538   -4.4849 C   0  0  0  0  0
    9.2319    4.5422   -3.1651 C   0  0  0  0  0
    8.8852    5.7047   -2.4594 C   0  0  0  0  0
    8.0754    6.6614   -3.0913 C   0  0  0  0  0
    7.6233    6.4677   -4.3974 C   0  0  0  0  0
    7.9826    5.3156   -5.0962 C   0  0  0  0  0
    9.3244    5.9108   -1.0242 C   0  0  0  0  0
   10.8318    6.0107   -0.7882 C   0  0  0  0  0
   11.6466    5.8464   -1.6983 O   0  0  0  0  0
   11.2562    6.2496    0.5316 N   0  0  0  0  0
   12.7085    6.3316    0.7442 C   0  0  0  0  0
   13.2610    7.7579    0.6109 C   0  0  0  0  0
   12.7926    8.6370    1.6925 N   0  0  0  0  0
   11.5273    9.1776    1.4590 C   0  0  0  0  0
   10.3751    8.3985    1.3564 C   0  0  0  0  0
   10.3912    6.8903    1.5522 C   0  0  0  0  0
   10.7222    6.4902    2.9999 C   0  0  0  0  0
    9.6835    7.0523    3.9249 C   0  0  0  0  0
    8.4908    6.7954    3.8993 O   0  0  0  0  0
   10.1815    7.9477    4.7943 O   0  0  0  0  0
    9.1619    9.0607    1.1192 C   0  0  0  0  0
    9.1339   10.4448    0.9979 C   0  0  0  0  0
   10.3227   11.1544    1.1333 C   0  0  0  0  0
   11.5074   10.5214    1.3686 N   0  0  0  0  0
   10.3147   12.6730    1.0338 C   0  0  0  0  0
   10.6776   13.2865    2.1965 F   0  0  0  0  0
   11.1548   13.1536    0.0730 F   0  0  0  0  0
    9.0838   13.1850    0.7254 F   0  0  0  0  0
    7.1620    3.1478   -8.1559 H   0  0  0  0  0
    6.7810    1.7552   -9.1742 H   0  0  0  0  0
    8.1503    2.8012   -9.5859 H   0  0  0  0  0
    7.9286    1.0851   -7.0628 H   0  0  0  0  0
    9.6376    0.6065   -9.5674 H   0  0  0  0  0
    8.1894   -0.3094   -9.1154 H   0  0  0  0  0
    9.6367   -0.3894   -8.1013 H   0  0  0  0  0
   10.2783    2.7160   -8.1722 H   0  0  0  0  0
   10.4027    1.6235   -6.8016 H   0  0  0  0  0
    9.8616    3.7871   -2.6966 H   0  0  0  0  0
    7.7824    7.5697   -2.5679 H   0  0  0  0  0
    6.9907    7.2133   -4.8706 H   0  0  0  0  0
    7.6217    5.1744   -6.1112 H   0  0  0  0  0
    8.9332    5.0812   -0.4234 H   0  0  0  0  0
    8.8577    6.8328   -0.6696 H   0  0  0  0  0
   13.2215    5.6895    0.0183 H   0  0  0  0  0
   12.9436    5.9116    1.7279 H   0  0  0  0  0
   13.0338    8.1857   -0.3736 H   0  0  0  0  0
   14.3537    7.7035    0.6886 H   0  0  0  0  0
   13.3900    9.4626    1.7546 H   0  0  0  0  0
    9.3756    6.5221    1.3732 H   0  0  0  0  0
   11.7091    6.8312    3.3269 H   0  0  0  0  0
   10.7178    5.3999    3.1131 H   0  0  0  0  0
    9.4080    8.2894    5.2918 H   0  0  0  0  0
    8.2292    8.5052    1.0449 H   0  0  0  0  0
    8.1922   10.9566    0.8136 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  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  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
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 32 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3356410

>  <PubChem CID>
118721528

>  <Formula>
C24H26F3N3O5

>  <Molecular Weight>
493.483000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

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

>  <Isomeric SMILES>
CC(C)COC(=O)C1=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)13-35-23(34)16-5-3-4-15(10-16)11-20(31)30-9-8-28-22-17(18(30)12-21(32)33)6-7-19(29-22)24(25,26)27/h3-7,10,14,18H,8-9,11-13H2,1-2H3,(H,28,29)(H,32,33)/t18-/m1/s1

>  <InChI Key>
COYVCOHEUZGEOW-GOSISDBHSA-N

