
 SCHEMBL17767032

 43 45  0  0  0  0  0  0  0  0999 V2000
    2.9992   -1.3498    1.0362 C   0  0  0  0  0
    2.4668   -0.1299    0.2740 C   0  0  0  0  0
    0.9903    0.0613    0.5652 C   0  0  0  0  0
    0.0413   -0.0755   -0.4533 C   0  0  0  0  0
   -1.3279    0.0725   -0.2130 C   0  0  0  0  0
   -1.7762    0.3758    1.0697 C   0  0  0  0  0
   -0.8421    0.4937    2.1036 C   0  0  0  0  0
    0.5259    0.3426    1.8579 C   0  0  0  0  0
   -3.0683    0.5813    1.4572 O   0  0  0  0  0
   -4.0651    0.6598    0.4519 C   0  0  0  0  0
   -4.2860   -0.5533   -0.0946 F   0  0  0  0  0
   -5.2159    1.0877    1.0163 F   0  0  0  0  0
   -3.7241    1.5355   -0.5170 F   0  0  0  0  0
    0.4394   -0.3615   -1.7015 F   0  0  0  0  0
    3.2159    1.0803    0.6015 N   0  0  0  0  0
    4.5383    1.2403    0.2196 C   0  0  0  0  0
    5.1554    0.3754   -0.3939 O   0  0  0  0  0
    5.1323    2.5960    0.6131 C   0  0  0  0  0
    6.5607    2.6294    0.3495 N   0  0  0  0  0
    7.4411    2.1680    1.3079 C   0  0  0  0  0
    7.1138    1.8186    2.4394 O   0  0  0  0  0
    8.8415    2.1183    0.8958 C   0  0  0  0  0
    9.8506    1.6578    1.7494 C   0  0  0  0  0
   11.1682    1.6191    1.2960 C   0  0  0  0  0
   11.4652    2.0381   -0.0006 C   0  0  0  0  0
   10.4439    2.4979   -0.8381 C   0  0  0  0  0
    9.1162    2.5430   -0.3950 C   0  0  0  0  0
    8.1280    3.0139   -1.2660 N   0  0  0  0  0
    6.9316    3.0219   -0.9054 N   0  0  0  0  0
    4.0263   -1.5885    0.7431 H   0  0  0  0  0
    2.3861   -2.2359    0.8382 H   0  0  0  0  0
    3.0071   -1.1789    2.1191 H   0  0  0  0  0
    2.6143   -0.3092   -0.7979 H   0  0  0  0  0
   -1.9991   -0.0585   -1.0557 H   0  0  0  0  0
   -1.1806    0.7087    3.1160 H   0  0  0  0  0
    1.2240    0.4370    2.6878 H   0  0  0  0  0
    2.7055    1.8791    0.9545 H   0  0  0  0  0
    4.9480    2.7695    1.6788 H   0  0  0  0  0
    4.6398    3.3850    0.0349 H   0  0  0  0  0
    9.6097    1.3268    2.7571 H   0  0  0  0  0
   11.9607    1.2591    1.9483 H   0  0  0  0  0
   12.4907    2.0054   -0.3626 H   0  0  0  0  0
   10.6827    2.8212   -1.8492 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2 15  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
 10 13  1  0  0  0
 10 12  1  0  0  0
 10 11  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
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 22 23  2  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL17767032

>  <PubChem CID>
121349639

>  <Formula>
C18H14F4N4O3

>  <Molecular Weight>
410.329000

>  <IUPAC Name>
N-[(1S)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C1=C(C=C(C=C1)OC(F)(F)F)F)NC(=O)CN2C(=O)C3=CC=CC=C3N=N2

>  <Isomeric SMILES>
C[C@@H](C1=C(C=C(C=C1)OC(F)(F)F)F)NC(=O)CN2C(=O)C3=CC=CC=C3N=N2

>  <InChI Std. ID>
InChI=1S/C18H14F4N4O3/c1-10(12-7-6-11(8-14(12)19)29-18(20,21)22)23-16(27)9-26-17(28)13-4-2-3-5-15(13)24-25-26/h2-8,10H,9H2,1H3,(H,23,27)/t10-/m0/s1

>  <InChI Key>
GSGHPTZMPYTVQJ-JTQLQIEISA-N

