
 SCHEMBL17766920

 43 45  0  0  0  0  0  0  0  0999 V2000
    0.9361    0.7282    1.0747 C   0  0  0  0  0
    2.1613    0.0804    0.4209 C   0  0  0  0  0
    1.7765   -0.7271   -0.8089 C   0  0  0  0  0
    0.9769   -1.8705   -0.6645 C   0  0  0  0  0
    0.5484   -2.6236   -1.7608 C   0  0  0  0  0
    0.9104   -2.2318   -3.0445 C   0  0  0  0  0
    1.7662   -1.1410   -3.2067 C   0  0  0  0  0
    2.1913   -0.3920   -2.1059 C   0  0  0  0  0
    0.5395   -2.8399   -4.2048 O   0  0  0  0  0
   -0.7399   -3.4546   -4.2622 C   0  0  0  0  0
   -1.2769   -3.2022   -5.4774 F   0  0  0  0  0
   -0.6109   -4.7903   -4.1246 F   0  0  0  0  0
   -1.5997   -2.9926   -3.3296 F   0  0  0  0  0
    0.5966   -2.2646    0.5598 F   0  0  0  0  0
    3.1125    1.1406    0.1074 N   0  0  0  0  0
    4.4113    1.1588    0.5511 C   0  0  0  0  0
    4.8794    0.2879    1.2846 O   0  0  0  0  0
    5.2500    2.3680    0.1307 C   0  0  0  0  0
    4.6349    3.2126   -0.8889 N   0  0  0  0  0
    3.8673    4.2980   -0.5181 C   0  0  0  0  0
    3.5701    4.5772    0.6392 O   0  0  0  0  0
    3.3881    5.1295   -1.6164 C   0  0  0  0  0
    3.7264    4.7113   -2.8959 C   0  0  0  0  0
    3.3153    5.4957   -3.9817 C   0  0  0  0  0
    2.5783    6.6661   -3.7761 C   0  0  0  0  0
    2.2453    7.0490   -2.4814 C   0  0  0  0  0
    2.6426    6.2905   -1.3903 C   0  0  0  0  0
    1.5361    8.1672   -2.2868 F   0  0  0  0  0
    4.4502    3.5394   -3.1417 N   0  0  0  0  0
    4.8823    2.8611   -2.1856 N   0  0  0  0  0
    1.2325    1.3132    1.9530 H   0  0  0  0  0
    0.2017   -0.0137    1.4029 H   0  0  0  0  0
    0.4324    1.4120    0.3808 H   0  0  0  0  0
    2.6269   -0.6037    1.1401 H   0  0  0  0  0
   -0.0642   -3.4991   -1.5708 H   0  0  0  0  0
    2.0968   -0.8561   -4.2037 H   0  0  0  0  0
    2.8506    0.4521   -2.2896 H   0  0  0  0  0
    2.7892    1.9072   -0.4654 H   0  0  0  0  0
    6.2067    2.0018   -0.2589 H   0  0  0  0  0
    5.4458    2.9651    1.0278 H   0  0  0  0  0
    3.5748    5.1952   -4.9946 H   0  0  0  0  0
    2.2637    7.2795   -4.6156 H   0  0  0  0  0
    2.3790    6.6060   -0.3851 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2 15  1  0  0  0
  2  3  1  0  0  0
  2 34  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 35  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8 37  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 38  1  0  0  0
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 16 17  2  0  0  0
 18 19  1  0  0  0
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 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
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 23 29  1  0  0  0
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 29 30  2  0  0  0
M  END

>  <Chemical Name>
SCHEMBL17766920

>  <PubChem CID>
121349558

>  <Formula>
C18H13F5N4O3

>  <Molecular Weight>
428.319000

>  <IUPAC Name>
2-(6-fluoro-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]acetamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C18H13F5N4O3/c1-9(12-4-3-11(7-14(12)20)30-18(21,22)23)24-16(28)8-27-17(29)13-6-10(19)2-5-15(13)25-26-27/h2-7,9H,8H2,1H3,(H,24,28)/t9-/m0/s1

>  <InChI Key>
RXHUKMCACHRXDL-VIFPVBQESA-N

