
 (S)-2-(4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)-N-(1-(4-(trifluoromethoxy)phenyl)propyl)acetamide

 46 48  0  0  0  0  0  0  0  0999 V2000
    1.1897   -2.2371   -0.5533 C   0  0  0  0  0
    0.6485   -1.7680    0.7902 C   0  0  0  0  0
    1.6776   -0.9870    1.6330 C   0  0  0  0  0
    1.0349   -0.4276    2.8960 C   0  0  0  0  0
    1.0578    0.9516    3.1507 C   0  0  0  0  0
    0.4468    1.4844    4.2941 C   0  0  0  0  0
   -0.1997    0.6447    5.1999 C   0  0  0  0  0
   -0.1821   -0.7336    4.9793 C   0  0  0  0  0
    0.4226   -1.2665    3.8397 C   0  0  0  0  0
   -0.8710    1.0267    6.3248 O   0  0  0  0  0
   -1.2321    2.3924    6.4389 C   0  0  0  0  0
   -2.1227    2.5182    7.4492 F   0  0  0  0  0
   -0.1538    3.1488    6.7319 F   0  0  0  0  0
   -1.8157    2.8542    5.3123 F   0  0  0  0  0
    2.8016   -1.8208    2.0129 N   0  0  0  0  0
    4.0052   -1.8405    1.3471 C   0  0  0  0  0
    4.2162   -1.1884    0.3270 O   0  0  0  0  0
    5.0599   -2.7888    1.9265 C   0  0  0  0  0
    4.6532   -3.3650    3.2040 N   0  0  0  0  0
    4.9308   -2.6904    4.3775 C   0  0  0  0  0
    5.5529   -1.6357    4.4433 O   0  0  0  0  0
    4.3998   -3.3073    5.5889 C   0  0  0  0  0
    4.5829   -2.7328    6.8514 C   0  0  0  0  0
    4.0525   -3.3655    7.9736 C   0  0  0  0  0
    3.3479   -4.5597    7.8265 C   0  0  0  0  0
    3.1687   -5.1148    6.5556 C   0  0  0  0  0
    3.6926   -4.4870    5.4195 C   0  0  0  0  0
    3.4723   -5.0658    4.1646 N   0  0  0  0  0
    3.9230   -4.5174    3.1371 N   0  0  0  0  0
    0.3909   -2.7126   -1.1322 H   0  0  0  0  0
    1.9870   -2.9757   -0.4261 H   0  0  0  0  0
    1.5790   -1.3981   -1.1378 H   0  0  0  0  0
    0.2862   -2.6474    1.3366 H   0  0  0  0  0
   -0.2256   -1.1303    0.6054 H   0  0  0  0  0
    2.0553   -0.1544    1.0260 H   0  0  0  0  0
    1.5507    1.6289    2.4547 H   0  0  0  0  0
    0.4968    2.5604    4.4393 H   0  0  0  0  0
   -0.6615   -1.4022    5.6912 H   0  0  0  0  0
    0.4001   -2.3436    3.6931 H   0  0  0  0  0
    2.6864   -2.4550    2.7929 H   0  0  0  0  0
    5.9881   -2.2237    2.0579 H   0  0  0  0  0
    5.2324   -3.5991    1.2103 H   0  0  0  0  0
    5.1321   -1.7998    6.9574 H   0  0  0  0  0
    4.1892   -2.9289    8.9604 H   0  0  0  0  0
    2.9359   -5.0591    8.7006 H   0  0  0  0  0
    2.6149   -6.0454    6.4499 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  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3 15  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 11 14  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 29  1  0  0  0
 19 20  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 43  1  0  0  0
 24 25  2  0  0  0
 24 44  1  0  0  0
 25 26  1  0  0  0
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 26 27  2  0  0  0
 26 46  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
M  END

>  <Chemical Name>
(S)-2-(4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)-N-(1-(4-(trifluoromethoxy)phenyl)propyl)acetamide

>  <PubChem CID>
121349588

>  <Formula>
C19H17F3N4O3

>  <Molecular Weight>
406.365000

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

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C19H17F3N4O3/c1-2-15(12-7-9-13(10-8-12)29-19(20,21)22)23-17(27)11-26-18(28)14-5-3-4-6-16(14)24-25-26/h3-10,15H,2,11H2,1H3,(H,23,27)/t15-/m0/s1

>  <InChI Key>
LQEAGUMJDIWZGQ-HNNXBMFYSA-N

