
 MLS001004438

 42 43  0  0  0  0  0  0  0  0999 V2000
    5.7898   -1.7284    1.4865 C   0  0  0  0  0
    5.5317   -0.7624    2.5616 N   0  0  0  0  0
    5.6026   -1.2805    3.9230 C   0  0  0  0  0
    5.4556   -0.4746    5.0625 C   0  0  0  0  0
    5.5149   -1.0033    6.3612 C   0  0  0  0  0
    5.7336   -2.3589    6.5595 C   0  0  0  0  0
    5.8967   -3.1846    5.4573 C   0  0  0  0  0
    5.8325   -2.6519    4.1619 C   0  0  0  0  0
    5.1868    0.5758    2.2690 C   0  0  0  0  0
    4.8842    1.4346    3.1030 O   0  0  0  0  0
    5.1487    0.9795    0.7796 C   0  0  0  0  0
    4.7706    2.3473    0.5946 O   0  0  0  0  0
    5.7445    3.2402    0.9277 C   0  0  0  0  0
    6.9132    2.9518    1.1690 O   0  0  0  0  0
    5.1618    4.6406    1.0029 C   0  0  0  0  0
    6.1768    5.5918    1.4317 N   0  0  0  0  0
    6.2782    6.8453    0.8747 C   0  0  0  0  0
    5.5328    7.2594   -0.0015 O   0  0  0  0  0
    7.3315    7.7154    1.4534 C   0  0  0  0  0
    8.1743    8.4989    0.6535 C   0  0  0  0  0
    9.0977    9.3642    1.2528 C   0  0  0  0  0
    9.1783    9.4435    2.6421 C   0  0  0  0  0
    8.3507    8.6625    3.4454 C   0  0  0  0  0
    7.4250    7.8014    2.8533 C   0  0  0  0  0
   10.3060   10.5169    3.3733 Cl  0  0  0  0  0
    8.1800    8.4169   -1.0720 Cl  0  0  0  0  0
    5.7865   -1.2922    0.4890 H   0  0  0  0  0
    5.0069   -2.4943    1.4999 H   0  0  0  0  0
    6.7781   -2.1779    1.6285 H   0  0  0  0  0
    5.2985    0.5958    5.0033 H   0  0  0  0  0
    5.3895   -0.3413    7.2146 H   0  0  0  0  0
    5.7788   -2.7664    7.5654 H   0  0  0  0  0
    6.0722   -4.2482    5.5975 H   0  0  0  0  0
    5.9632   -3.3631    3.3528 H   0  0  0  0  0
    4.3772    0.3822    0.2832 H   0  0  0  0  0
    6.1146    0.7934    0.2978 H   0  0  0  0  0
    4.3747    4.6528    1.7629 H   0  0  0  0  0
    4.7542    4.9212    0.0282 H   0  0  0  0  0
    6.8823    5.2505    2.0763 H   0  0  0  0  0
    9.7523    9.9759    0.6364 H   0  0  0  0  0
    8.4101    8.7299    4.5295 H   0  0  0  0  0
    6.7573    7.2249    3.4901 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  9  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8 34  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 26  1  0  0  0
 21 22  2  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 41  1  0  0  0
 24 42  1  0  0  0
M  END

>  <Chemical Name>
MLS001004438

>  <PubChem CID>
2492526

>  <Formula>
C18H16Cl2N2O4

>  <Molecular Weight>
395.236000

>  <IUPAC Name>
[2-(N-methylanilino)-2-oxoethyl] 2-[(2,4-dichlorobenzoyl)amino]acetate

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(C1=CC=CC=C1)C(=O)COC(=O)CNC(=O)C2=C(C=C(C=C2)Cl)Cl

>  <Isomeric SMILES>
CN(C1=CC=CC=C1)C(=O)COC(=O)CNC(=O)C2=C(C=C(C=C2)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C18H16Cl2N2O4/c1-22(13-5-3-2-4-6-13)16(23)11-26-17(24)10-21-18(25)14-8-7-12(19)9-15(14)20/h2-9H,10-11H2,1H3,(H,21,25)

>  <InChI Key>
AJDUDPWRLIMVAH-UHFFFAOYSA-N

