
 (S)-2-(7-chloro-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
    3.5273   -0.3388    4.3785 C   0  0  0  0  0
    4.2951   -0.2356    3.0943 C   0  0  0  0  0
    4.2707   -1.2854    2.1706 C   0  0  0  0  0
    4.9571   -1.1803    0.9581 C   0  0  0  0  0
    5.6685   -0.0161    0.6349 C   0  0  0  0  0
    5.6778    1.0402    1.5603 C   0  0  0  0  0
    4.9949    0.9323    2.7749 C   0  0  0  0  0
    6.4162    0.0701   -0.6838 C   0  0  0  0  0
    5.9127    1.2269   -1.5500 C   0  0  0  0  0
    7.8411    0.1842   -0.4295 N   0  0  0  0  0
    8.7955   -0.2009   -1.3405 C   0  0  0  0  0
    8.5067   -0.6525   -2.4482 O   0  0  0  0  0
   10.2480    0.0940   -0.9594 C   0  0  0  0  0
   10.4853    0.1611    0.4785 N   0  0  0  0  0
   10.4100    1.3678    1.1421 C   0  0  0  0  0
   10.0837    2.4275    0.6173 O   0  0  0  0  0
   10.7025    1.3180    2.5705 C   0  0  0  0  0
   10.9638    0.0632    3.1001 C   0  0  0  0  0
   11.2357   -0.0384    4.4689 C   0  0  0  0  0
   11.2438    1.1027    5.2735 C   0  0  0  0  0
   10.9818    2.3581    4.7270 C   0  0  0  0  0
   10.7068    2.4704    3.3651 C   0  0  0  0  0
   11.5798    0.9587    6.9541 Cl  0  0  0  0  0
   10.9610   -1.1000    2.3227 N   0  0  0  0  0
   10.7436   -1.0305    1.0943 N   0  0  0  0  0
    2.4913   -0.0234    4.2211 H   0  0  0  0  0
    3.9738    0.2914    5.1548 H   0  0  0  0  0
    3.5326   -1.3678    4.7530 H   0  0  0  0  0
    3.7169   -2.1960    2.3894 H   0  0  0  0  0
    4.9286   -2.0181    0.2642 H   0  0  0  0  0
    6.2152    1.9607    1.3424 H   0  0  0  0  0
    5.0122    1.7686    3.4701 H   0  0  0  0  0
    6.2583   -0.8568   -1.2498 H   0  0  0  0  0
    6.1155    2.2005   -1.0899 H   0  0  0  0  0
    4.8326    1.1507   -1.7168 H   0  0  0  0  0
    6.4053    1.2249   -2.5284 H   0  0  0  0  0
    8.1305    0.7276    0.3708 H   0  0  0  0  0
   10.5276    1.0455   -1.4241 H   0  0  0  0  0
   10.8830   -0.6963   -1.3754 H   0  0  0  0  0
   11.4392   -1.0147    4.9032 H   0  0  0  0  0
   10.9894    3.2473    5.3535 H   0  0  0  0  0
   10.4995    3.4445    2.9271 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
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 25  1  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 24  1  0  0  0
 19 20  2  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
 24 25  2  0  0  0
M  END

>  <Chemical Name>
(S)-2-(7-chloro-4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)-N-(1-p-tolylethyl)acetamide

>  <PubChem CID>
121349597

>  <Formula>
C18H17ClN4O2

>  <Molecular Weight>
356.810000

>  <IUPAC Name>
2-(7-chloro-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C18H17ClN4O2/c1-11-3-5-13(6-4-11)12(2)20-17(24)10-23-18(25)15-8-7-14(19)9-16(15)21-22-23/h3-9,12H,10H2,1-2H3,(H,20,24)/t12-/m0/s1

>  <InChI Key>
REOWSJCKCYOYLG-LBPRGKRZSA-N

