
 (S)-2-(5-fluoro-4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)-N-(1-p-tolylethyl)acetamide

 42 44  0  0  0  0  0  0  0  0999 V2000
    1.1547   -2.1370    1.2055 C   0  0  0  0  0
    2.4290   -1.5945    0.6309 C   0  0  0  0  0
    2.6618   -1.6635   -0.7465 C   0  0  0  0  0
    3.8465   -1.1628   -1.2920 C   0  0  0  0  0
    4.8193   -0.5733   -0.4721 C   0  0  0  0  0
    4.5692   -0.4847    0.9061 C   0  0  0  0  0
    3.3853   -0.9882    1.4512 C   0  0  0  0  0
    6.1136   -0.0634   -1.0790 C   0  0  0  0  0
    6.2406    1.4546   -0.9197 C   0  0  0  0  0
    7.2510   -0.7609   -0.4985 N   0  0  0  0  0
    8.4809   -0.7853   -1.1229 C   0  0  0  0  0
    8.7094   -0.2111   -2.1848 O   0  0  0  0  0
    9.5281   -1.6342   -0.4132 C   0  0  0  0  0
    9.4124   -3.0136   -0.8546 N   0  0  0  0  0
    8.5025   -3.8530   -0.2361 C   0  0  0  0  0
    7.7677   -3.4842    0.6744 O   0  0  0  0  0
    8.4638   -5.2151   -0.7575 C   0  0  0  0  0
    9.2966   -5.4829   -1.8329 C   0  0  0  0  0
    9.2878   -6.7713   -2.3889 C   0  0  0  0  0
    8.4625   -7.7707   -1.8694 C   0  0  0  0  0
    7.6399   -7.4875   -0.7829 C   0  0  0  0  0
    7.6417   -6.2089   -0.2299 C   0  0  0  0  0
    6.8427   -5.9726    0.8188 F   0  0  0  0  0
   10.1485   -4.5250   -2.3924 N   0  0  0  0  0
   10.1893   -3.3722   -1.9149 N   0  0  0  0  0
    0.9427   -3.1292    0.7929 H   0  0  0  0  0
    0.3215   -1.4664    0.9736 H   0  0  0  0  0
    1.2214   -2.2436    2.2935 H   0  0  0  0  0
    1.9237   -2.1165   -1.4047 H   0  0  0  0  0
    4.0055   -1.2413   -2.3658 H   0  0  0  0  0
    5.3022   -0.0304    1.5696 H   0  0  0  0  0
    3.2213   -0.9115    2.5236 H   0  0  0  0  0
    6.1178   -0.2864   -2.1536 H   0  0  0  0  0
    6.3185    1.7495    0.1331 H   0  0  0  0  0
    5.3729    1.9679   -1.3494 H   0  0  0  0  0
    7.1351    1.8319   -1.4264 H   0  0  0  0  0
    7.0625   -1.4864    0.1931 H   0  0  0  0  0
    9.3854   -1.5686    0.6714 H   0  0  0  0  0
   10.5264   -1.2473   -0.6442 H   0  0  0  0  0
    9.9328   -6.9931   -3.2374 H   0  0  0  0  0
    8.4641   -8.7650   -2.3112 H   0  0  0  0  0
    6.9927   -8.2517   -0.3604 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7 32  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
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M  END

>  <Chemical Name>
(S)-2-(5-fluoro-4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)-N-(1-p-tolylethyl)acetamide

>  <PubChem CID>
121349781

>  <Formula>
C18H17FN4O2

>  <Molecular Weight>
340.358000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)C(C)NC(=O)CN2C(=O)C3=C(C=CC=C3F)N=N2

>  <Isomeric SMILES>
CC1=CC=C(C=C1)[C@H](C)NC(=O)CN2C(=O)C3=C(C=CC=C3F)N=N2

>  <InChI Std. ID>
InChI=1S/C18H17FN4O2/c1-11-6-8-13(9-7-11)12(2)20-16(24)10-23-18(25)17-14(19)4-3-5-15(17)21-22-23/h3-9,12H,10H2,1-2H3,(H,20,24)/t12-/m0/s1

>  <InChI Key>
GOUPEUKVQKMWGR-LBPRGKRZSA-N

