
 CHEMBL3105389

 51 52  0  0  0  0  0  0  0  0999 V2000
    0.3086    2.3940   -0.0966 C   0  0  0  0  0
    1.7285    2.4145   -0.6478 C   0  0  0  0  0
    2.7313    1.5705    0.1721 C   0  0  0  0  0
    2.2731    0.1176    0.3400 C   0  0  0  0  0
    4.1821    1.6549   -0.3716 C   0  0  0  0  0
    4.3926    1.1313   -1.8201 C   0  0  0  0  0
    3.6225    0.3768   -2.4037 O   0  0  0  0  0
    5.6033    1.5005   -2.3722 N   0  0  0  0  0
    6.0354    1.0409   -3.6932 C   0  0  0  0  0
    6.8510   -0.2577   -3.7246 C   0  0  0  0  0
    6.1259   -1.3069   -4.1645 F   0  0  0  0  0
    7.9116   -0.1210   -4.5594 F   0  0  0  0  0
    7.3475   -0.5725   -2.5062 F   0  0  0  0  0
    4.6680    3.0412   -0.2925 N   0  0  0  0  0
    5.8073    3.4208    0.3732 C   0  0  0  0  0
    6.5383    2.6301    0.9557 O   0  0  0  0  0
    6.1243    4.8780    0.3601 C   0  0  0  0  0
    5.7384    5.7131   -0.6989 C   0  0  0  0  0
    6.0488    7.0848   -0.6829 C   0  0  0  0  0
    6.7438    7.6073    0.4170 C   0  0  0  0  0
    7.1435    6.7755    1.4646 C   0  0  0  0  0
    6.8406    5.4138    1.4342 C   0  0  0  0  0
    5.6271    7.9911   -1.8166 C   0  0  0  0  0
    6.0985    7.5091   -3.1041 N   0  0  0  0  0
    7.4006    7.4128   -3.5119 C   0  0  0  0  0
    7.3355    6.8899   -4.7821 C   0  0  0  0  0
    6.0326    6.6810   -5.1553 N   0  0  0  0  0
    5.3099    7.0777   -4.1328 C   0  0  0  0  0
   -0.3095    3.1237   -0.6297 H   0  0  0  0  0
    0.2936    2.6518    0.9670 H   0  0  0  0  0
   -0.1557    1.4121   -0.2265 H   0  0  0  0  0
    2.0533    3.4611   -0.6581 H   0  0  0  0  0
    1.7057    2.0822   -1.6911 H   0  0  0  0  0
    2.7542    2.0030    1.1837 H   0  0  0  0  0
    2.0256   -0.3479   -0.6180 H   0  0  0  0  0
    1.3808    0.0630    0.9726 H   0  0  0  0  0
    3.0471   -0.4848    0.8266 H   0  0  0  0  0
    4.8246    1.0320    0.2648 H   0  0  0  0  0
    6.3035    1.8672   -1.7333 H   0  0  0  0  0
    6.6416    1.8563   -4.1015 H   0  0  0  0  0
    5.1571    0.9325   -4.3380 H   0  0  0  0  0
    4.1191    3.7361   -0.7816 H   0  0  0  0  0
    5.2280    5.2998   -1.5653 H   0  0  0  0  0
    6.9935    8.6661    0.4640 H   0  0  0  0  0
    7.6949    7.1877    2.3071 H   0  0  0  0  0
    7.1594    4.7728    2.2541 H   0  0  0  0  0
    6.0259    9.0050   -1.6965 H   0  0  0  0  0
    4.5335    8.0595   -1.8468 H   0  0  0  0  0
    8.2345    7.6980   -2.8857 H   0  0  0  0  0
    8.1568    6.6527   -5.4464 H   0  0  0  0  0
    4.2284    7.0655   -4.0875 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  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5 14  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 13  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
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 19 20  2  0  0  0
 19 23  1  0  0  0
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 23 24  1  0  0  0
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 23 48  1  0  0  0
 24 25  1  0  0  0
 24 28  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3105389

>  <PubChem CID>
73213097

>  <Formula>
C19H23F3N4O2

>  <Molecular Weight>
396.414000

>  <IUPAC Name>
3-(imidazol-1-ylmethyl)-N-[(2S,3S)-3-methyl-1-oxo-1-(2,2,2-trifluoroethylamino)pentan-2-yl]benzamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC(C)C(C(=O)NCC(F)(F)F)NC(=O)C1=CC(=CC=C1)CN2C=CN=C2

>  <Isomeric SMILES>
CC[C@H](C)[C@@H](C(=O)NCC(F)(F)F)NC(=O)C1=CC(=CC=C1)CN2C=CN=C2

>  <InChI Std. ID>
InChI=1S/C19H23F3N4O2/c1-3-13(2)16(18(28)24-11-19(20,21)22)25-17(27)15-6-4-5-14(9-15)10-26-8-7-23-12-26/h4-9,12-13,16H,3,10-11H2,1-2H3,(H,24,28)(H,25,27)/t13-,16-/m0/s1

>  <InChI Key>
FSOGHTCAYYGWQO-BBRMVZONSA-N

