
 (S)-2-(6,8-dichloro-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
    2.6291   -2.0086   -5.1483 C   0  0  0  0  0
    3.5154   -1.6009   -4.0094 C   0  0  0  0  0
    3.9098   -2.5315   -3.0448 C   0  0  0  0  0
    4.7016   -2.1371   -1.9642 C   0  0  0  0  0
    5.1151   -0.8021   -1.8219 C   0  0  0  0  0
    4.7149    0.1272   -2.7913 C   0  0  0  0  0
    3.9184   -0.2680   -3.8710 C   0  0  0  0  0
    5.9715   -0.3656   -0.6453 C   0  0  0  0  0
    5.2160   -0.5390    0.6749 C   0  0  0  0  0
    7.2259   -1.1000   -0.6606 N   0  0  0  0  0
    8.3252   -0.7423    0.0858 C   0  0  0  0  0
    8.3016    0.1675    0.9120 O   0  0  0  0  0
    9.5407   -1.6566   -0.0703 C   0  0  0  0  0
    9.8162   -1.9555   -1.4719 N   0  0  0  0  0
    9.2498   -3.0551   -2.0775 C   0  0  0  0  0
    8.4751   -3.8271   -1.5202 O   0  0  0  0  0
    9.5768   -3.2384   -3.4874 C   0  0  0  0  0
    9.1062   -4.3451   -4.2051 C   0  0  0  0  0
    9.4198   -4.4564   -5.5543 C   0  0  0  0  0
   10.1866   -3.4782   -6.1802 C   0  0  0  0  0
   10.6469   -2.3824   -5.4414 C   0  0  0  0  0
   10.3509   -2.2479   -4.0752 C   0  0  0  0  0
   10.8235   -1.1453   -3.3501 N   0  0  0  0  0
   10.5676   -1.0315   -2.1340 N   0  0  0  0  0
   11.5908   -1.1931   -6.2702 Cl  0  0  0  0  0
    8.8548   -5.8062   -6.4558 Cl  0  0  0  0  0
    2.6109   -3.0971   -5.2690 H   0  0  0  0  0
    2.9911   -1.5806   -6.0887 H   0  0  0  0  0
    1.6058   -1.6649   -4.9673 H   0  0  0  0  0
    3.5988   -3.5708   -3.1216 H   0  0  0  0  0
    4.9904   -2.8850   -1.2279 H   0  0  0  0  0
    5.0133    1.1706   -2.7118 H   0  0  0  0  0
    3.6087    0.4753   -4.6032 H   0  0  0  0  0
    6.2266    0.6971   -0.7491 H   0  0  0  0  0
    5.0226   -1.5940    0.8975 H   0  0  0  0  0
    4.2525   -0.0176    0.6456 H   0  0  0  0  0
    5.7871   -0.1315    1.5155 H   0  0  0  0  0
    7.2446   -1.9894   -1.1464 H   0  0  0  0  0
    9.3496   -2.5825    0.4840 H   0  0  0  0  0
   10.4189   -1.1646    0.3614 H   0  0  0  0  0
    8.5014   -5.1041   -3.7129 H   0  0  0  0  0
   10.4253   -3.5645   -7.2376 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
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  6 32  1  0  0  0
  7 33  1  0  0  0
  8 10  1  0  0  0
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  9 36  1  0  0  0
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M  END

>  <Chemical Name>
(S)-2-(6,8-dichloro-4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)-N-(1-p-tolylethyl)acetamide

>  <PubChem CID>
121349675

>  <Formula>
C18H16Cl2N4O2

>  <Molecular Weight>
391.252000

>  <IUPAC Name>
2-(6,8-dichloro-4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide

>  <XlogP>
4.4

>  <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)Cl)Cl

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

>  <InChI Std. ID>
InChI=1S/C18H16Cl2N4O2/c1-10-3-5-12(6-4-10)11(2)21-16(25)9-24-18(26)14-7-13(19)8-15(20)17(14)22-23-24/h3-8,11H,9H2,1-2H3,(H,21,25)/t11-/m0/s1

>  <InChI Key>
QDKXIUDVKUIJBT-NSHDSACASA-N

