
 (S)-2-(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
    6.9475   -2.1887    5.9423 C   0  0  0  0  0
    6.7841   -2.1550    4.4517 C   0  0  0  0  0
    7.6865   -1.4342    3.6632 C   0  0  0  0  0
    7.5200   -1.3637    2.2771 C   0  0  0  0  0
    6.4559   -2.0271    1.6459 C   0  0  0  0  0
    5.5458   -2.7347    2.4466 C   0  0  0  0  0
    5.7047   -2.7930    3.8341 C   0  0  0  0  0
    6.2235   -1.9430    0.1443 C   0  0  0  0  0
    5.4035   -0.6891   -0.1738 C   0  0  0  0  0
    7.4744   -1.9707   -0.5992 N   0  0  0  0  0
    7.5186   -2.1475   -1.9663 C   0  0  0  0  0
    6.5123   -2.3406   -2.6461 O   0  0  0  0  0
    8.9230   -2.2459   -2.5652 C   0  0  0  0  0
    9.7879   -1.1520   -2.1398 N   0  0  0  0  0
   10.4432   -1.2170   -0.9277 C   0  0  0  0  0
   10.3072   -2.1357   -0.1239 O   0  0  0  0  0
   11.2987   -0.0797   -0.6123 C   0  0  0  0  0
   12.0270   -0.0100    0.5818 C   0  0  0  0  0
   12.8181    1.1082    0.8343 C   0  0  0  0  0
   12.8760    2.1402   -0.1018 C   0  0  0  0  0
   12.1411    2.0517   -1.2889 C   0  0  0  0  0
   11.3405    0.9353   -1.5549 C   0  0  0  0  0
   10.6124    0.8886   -2.7488 N   0  0  0  0  0
    9.8880   -0.0977   -3.0013 N   0  0  0  0  0
    7.9936   -2.3717    6.2094 H   0  0  0  0  0
    6.3503   -2.9895    6.3905 H   0  0  0  0  0
    6.6287   -1.2353    6.3755 H   0  0  0  0  0
    8.5241   -0.9154    4.1243 H   0  0  0  0  0
    8.2299   -0.7775    1.6974 H   0  0  0  0  0
    4.6934   -3.2372    1.9940 H   0  0  0  0  0
    4.9750   -3.3384    4.4282 H   0  0  0  0  0
    5.6565   -2.8268   -0.1758 H   0  0  0  0  0
    5.9520    0.2236    0.0865 H   0  0  0  0  0
    4.4598   -0.6830    0.3836 H   0  0  0  0  0
    5.1565   -0.6294   -1.2385 H   0  0  0  0  0
    8.3220   -2.2070   -0.0857 H   0  0  0  0  0
    8.8453   -2.2328   -3.6579 H   0  0  0  0  0
    9.3595   -3.2029   -2.2602 H   0  0  0  0  0
   11.9756   -0.8191    1.3069 H   0  0  0  0  0
   13.3878    1.1762    1.7584 H   0  0  0  0  0
   13.4917    3.0161    0.0913 H   0  0  0  0  0
   12.1905    2.8624   -2.0128 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7 31  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
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 23 24  2  0  0  0
M  END

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

>  <PubChem CID>
121349596

>  <Formula>
C18H18N4O2

>  <Molecular Weight>
322.368000

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

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=C(C=C1)C(C)NC(=O)CN2C(=O)C3=CC=CC=C3N=N2

>  <Isomeric SMILES>
CC1=CC=C(C=C1)[C@H](C)NC(=O)CN2C(=O)C3=CC=CC=C3N=N2

>  <InChI Std. ID>
InChI=1S/C18H18N4O2/c1-12-7-9-14(10-8-12)13(2)19-17(23)11-22-18(24)15-5-3-4-6-16(15)20-21-22/h3-10,13H,11H2,1-2H3,(H,19,23)/t13-/m0/s1

>  <InChI Key>
AMRDWWMUNNALHK-ZDUSSCGKSA-N

