
 SCHEMBL17767089

 47 49  0  0  0  0  0  0  0  0999 V2000
    3.8887    0.7854    1.7406 C   0  0  0  0  0
    3.0162    1.7800    0.9742 C   0  0  0  0  0
    2.3679    2.7731    1.9207 C   0  0  0  0  0
    3.0460    3.9030    2.3860 C   0  0  0  0  0
    2.4299    4.8374    3.2135 C   0  0  0  0  0
    1.1041    4.6582    3.6086 C   0  0  0  0  0
    0.4284    3.5041    3.2110 C   0  0  0  0  0
    1.0535    2.5711    2.3696 C   0  0  0  0  0
    0.5998    5.6729    4.3678 O   0  0  0  0  0
   -0.8048    5.7204    4.5575 C   0  0  0  0  0
   -1.1994    4.7604    5.4212 F   0  0  0  0  0
   -1.1306    6.9243    5.0810 F   0  0  0  0  0
   -1.4725    5.5790    3.3916 F   0  0  0  0  0
    4.3145    4.1263    2.0082 F   0  0  0  0  0
    3.7816    2.4674   -0.0562 N   0  0  0  0  0
    4.1015    1.8730   -1.2643 C   0  0  0  0  0
    3.7243    0.7479   -1.5710 O   0  0  0  0  0
    5.0257    2.7188   -2.1353 C   0  0  0  0  0
    6.4017    2.2789   -1.9676 N   0  0  0  0  0
    7.0708    1.6712   -3.0158 C   0  0  0  0  0
    6.5637    1.5074   -4.1215 O   0  0  0  0  0
    8.4477    1.2407   -2.7224 C   0  0  0  0  0
    8.8831    1.4930   -1.4251 C   0  0  0  0  0
   10.1752    1.1007   -1.0510 C   0  0  0  0  0
   11.0243    0.4761   -1.9610 C   0  0  0  0  0
   10.5851    0.2349   -3.2608 C   0  0  0  0  0
    9.2909    0.6015   -3.6503 C   0  0  0  0  0
    8.8495    0.4243   -4.9332 O   0  0  0  0  0
    9.2698   -0.7752   -5.5743 C   0  0  0  0  0
    8.1003    2.1353   -0.4601 N   0  0  0  0  0
    6.9433    2.5013   -0.7377 N   0  0  0  0  0
    4.3183    0.0372    1.0662 H   0  0  0  0  0
    3.3040    0.2539    2.5009 H   0  0  0  0  0
    4.7208    1.2867    2.2462 H   0  0  0  0  0
    2.2281    1.2183    0.4582 H   0  0  0  0  0
    2.9874    5.7150    3.5266 H   0  0  0  0  0
   -0.5911    3.2958    3.5247 H   0  0  0  0  0
    0.4977    1.6888    2.0565 H   0  0  0  0  0
    4.3640    3.2385    0.2521 H   0  0  0  0  0
    4.9629    3.7769   -1.8568 H   0  0  0  0  0
    4.6892    2.6328   -3.1736 H   0  0  0  0  0
   10.5231    1.2950   -0.0383 H   0  0  0  0  0
   12.0299    0.1901   -1.6619 H   0  0  0  0  0
   11.2774   -0.2198   -3.9633 H   0  0  0  0  0
    8.6150   -0.9415   -6.4352 H   0  0  0  0  0
    9.1800   -1.6430   -4.9113 H   0  0  0  0  0
   10.2926   -0.6750   -5.9498 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2 15  1  0  0  0
  2  3  1  0  0  0
  2 35  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 36  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 37  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
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 10 12  1  0  0  0
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 30 31  2  0  0  0
M  END

>  <Chemical Name>
SCHEMBL17767089

>  <PubChem CID>
121349685

>  <Formula>
C19H16F4N4O4

>  <Molecular Weight>
440.355000

>  <IUPAC Name>
N-[(1S)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-2-(5-methoxy-4-oxo-1,2,3-benzotriazin-3-yl)acetamide

>  <XlogP>
4.1

>  <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=C3OC)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=C3OC)N=N2

>  <InChI Std. ID>
InChI=1S/C19H16F4N4O4/c1-10(12-7-6-11(8-13(12)20)31-19(21,22)23)24-16(28)9-27-18(29)17-14(25-26-27)4-3-5-15(17)30-2/h3-8,10H,9H2,1-2H3,(H,24,28)/t10-/m0/s1

>  <InChI Key>
FZGJURLPBHRXHF-JTQLQIEISA-N

