
 MLS002245453

 59 60  0  0  0  0  0  0  0  0999 V2000
    4.3494    8.1725   -4.6798 C   0  0  0  0  0
    5.0873    6.8807   -4.4631 C   0  0  0  0  0
    5.8228    6.2450   -5.4784 C   0  0  0  0  0
    6.4938    5.0365   -5.2597 C   0  0  0  0  0
    6.4567    4.4472   -3.9915 C   0  0  0  0  0
    5.7247    5.0579   -2.9670 C   0  0  0  0  0
    5.0485    6.2633   -3.2034 C   0  0  0  0  0
    7.2217    3.1863   -3.7903 C   0  0  0  0  0
    7.5565    2.5326   -4.7792 O   0  0  0  0  0
    7.6054    2.7657   -2.3761 C   0  0  0  0  0
    8.7800    1.9484   -2.4188 O   0  0  0  0  0
    9.9243    2.6473   -2.6689 C   0  0  0  0  0
   10.0014    3.8727   -2.6908 O   0  0  0  0  0
   11.0851    1.7047   -2.9955 C   0  0  0  0  0
   11.1071    1.3521   -4.5002 C   0  0  0  0  0
   11.3246    2.5658   -5.4125 C   0  0  0  0  0
   12.1747    0.2929   -4.7946 C   0  0  0  0  0
   12.3395    2.3302   -2.5693 N   0  0  0  0  0
   13.1089    1.8083   -1.5561 C   0  0  0  0  0
   12.8076    0.8017   -0.9267 O   0  0  0  0  0
   14.3634    2.5402   -1.2374 C   0  0  0  0  0
   15.0459    3.2781   -2.2154 C   0  0  0  0  0
   16.2255    3.9424   -1.8816 C   0  0  0  0  0
   16.7063    3.8756   -0.5728 C   0  0  0  0  0
   16.0603    3.0996    0.3921 C   0  0  0  0  0
   14.8823    2.4359    0.0607 C   0  0  0  0  0
   16.6583    3.0830    1.6221 O   0  0  0  0  0
   16.3708    1.9500    2.4354 C   0  0  0  0  0
   16.9739    4.6986   -2.7408 O   0  0  0  0  0
   16.8639    4.3687   -4.1215 C   0  0  0  0  0
    5.9194    6.8264   -6.8092 N   0  0  0  0  0
    5.5393    6.1267   -7.7563 O   0  0  0  0  0
    6.3908    7.9677   -6.8982 O   0  0  0  0  0
    5.0514    8.9884   -4.8771 H   0  0  0  0  0
    3.7655    8.4515   -3.7961 H   0  0  0  0  0
    3.6491    8.0769   -5.5155 H   0  0  0  0  0
    7.0551    4.5656   -6.0663 H   0  0  0  0  0
    5.6541    4.6167   -1.9758 H   0  0  0  0  0
    4.4863    6.7182   -2.3880 H   0  0  0  0  0
    6.7926    2.1589   -1.9652 H   0  0  0  0  0
    7.7674    3.6246   -1.7167 H   0  0  0  0  0
   10.9343    0.7895   -2.4102 H   0  0  0  0  0
   10.1322    0.9200   -4.7618 H   0  0  0  0  0
   12.2805    3.0605   -5.2114 H   0  0  0  0  0
   10.5257    3.3038   -5.2924 H   0  0  0  0  0
   11.3264    2.2597   -6.4643 H   0  0  0  0  0
   13.1848    0.6757   -4.6110 H   0  0  0  0  0
   12.1262   -0.0246   -5.8418 H   0  0  0  0  0
   12.0275   -0.5937   -4.1696 H   0  0  0  0  0
   12.4750    3.2976   -2.8414 H   0  0  0  0  0
   14.6590    3.3164   -3.2267 H   0  0  0  0  0
   17.6185    4.4065   -0.3096 H   0  0  0  0  0
   14.3399    1.8452    0.7936 H   0  0  0  0  0
   17.0541    1.9717    3.2900 H   0  0  0  0  0
   16.5455    1.0144    1.8924 H   0  0  0  0  0
   15.3492    1.9950    2.8251 H   0  0  0  0  0
   17.6462    4.9137   -4.6583 H   0  0  0  0  0
   15.8988    4.6882   -4.5261 H   0  0  0  0  0
   17.0265    3.2983   -4.2893 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7 39  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 18  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 23 24  2  0  0  0
 23 29  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 28 54  1  0  0  0
 28 55  1  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
M  CHG  2  31   1  33  -1
M  END

>  <Chemical Name>
MLS002245453

>  <PubChem CID>
16248297

>  <Formula>
C23H26N2O8

>  <Molecular Weight>
458.467000

>  <IUPAC Name>
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(3,5-dimethoxybenzoyl)amino]-3-methylbutanoate

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=C(C=C(C=C1)C(=O)COC(=O)C(C(C)C)NC(=O)C2=CC(=CC(=C2)OC)OC)[N+](=O)[O-]

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)C(=O)COC(=O)[C@H](C(C)C)NC(=O)C2=CC(=CC(=C2)OC)OC)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C23H26N2O8/c1-13(2)21(24-22(27)16-8-17(31-4)11-18(9-16)32-5)23(28)33-12-20(26)15-7-6-14(3)19(10-15)25(29)30/h6-11,13,21H,12H2,1-5H3,(H,24,27)/t21-/m0/s1

>  <InChI Key>
BDEYGGYVEKTISM-NRFANRHFSA-N

