
 MLS000077136

 32 33  0  0  0  0  0  0  0  0999 V2000
    0.8533    0.1751   -1.1586 C   0  0  0  0  0
    2.2782    0.5487   -1.4882 C   0  0  0  0  0
    2.6117    0.7943   -2.6395 O   0  0  0  0  0
    3.0905    0.5434   -0.3649 N   0  0  0  0  0
    4.4794    0.8182   -0.2942 C   0  0  0  0  0
    5.0959    0.7076    0.9784 C   0  0  0  0  0
    6.4926    0.9339    1.0322 C   0  0  0  0  0
    7.3409    0.8506    2.0668 N   0  0  0  0  0
    8.5809    1.2091    1.5653 O   0  0  0  0  0
    8.5266    1.4936    0.2112 N   0  0  0  0  0
    7.2484    1.3169   -0.1481 C   0  0  0  0  0
    6.6253    1.4542   -1.4026 C   0  0  0  0  0
    5.2343    1.2013   -1.4363 C   0  0  0  0  0
    7.3072    1.9667   -2.5152 O   0  0  0  0  0
    7.2434    1.2086   -3.6776 C   0  0  0  0  0
    6.8003    0.0730   -3.7826 O   0  0  0  0  0
    7.8499    1.9962   -4.8007 C   0  0  0  0  0
    4.3443    0.3332    2.1053 O   0  0  0  0  0
    4.3288    1.3257    3.0795 C   0  0  0  0  0
    4.6657    2.4927    2.9271 O   0  0  0  0  0
    3.7967    0.7709    4.3684 C   0  0  0  0  0
    0.5301    0.6536   -0.2294 H   0  0  0  0  0
    0.7739   -0.9110   -1.0618 H   0  0  0  0  0
    0.1946    0.5153   -1.9627 H   0  0  0  0  0
    2.6561    0.2842    0.5150 H   0  0  0  0  0
    4.7434    1.3204   -2.3990 H   0  0  0  0  0
    7.4558    3.0165   -4.7929 H   0  0  0  0  0
    7.5765    1.5397   -5.7561 H   0  0  0  0  0
    8.9373    2.0076   -4.6997 H   0  0  0  0  0
    3.4386   -0.2537    4.2347 H   0  0  0  0  0
    2.9575    1.3842    4.7060 H   0  0  0  0  0
    4.5932    0.7689    5.1168 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5 13  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 18  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 26  1  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 27  1  0  0  0
 17 28  1  0  0  0
 17 29  1  0  0  0
 18 19  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 30  1  0  0  0
 21 31  1  0  0  0
 21 32  1  0  0  0
M  END

>  <Chemical Name>
MLS000077136

>  <PubChem CID>
597363

>  <Formula>
C12H11N3O6

>  <Molecular Weight>
293.235000

>  <IUPAC Name>
(5-acetamido-4-acetyloxy-2,1,3-benzoxadiazol-7-yl) acetate

>  <XlogP>
-0.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(=O)NC1=C(C2=NON=C2C(=C1)OC(=O)C)OC(=O)C

>  <Isomeric SMILES>
CC(=O)NC1=C(C2=NON=C2C(=C1)OC(=O)C)OC(=O)C

>  <InChI Std. ID>
InChI=1S/C12H11N3O6/c1-5(16)13-8-4-9(19-6(2)17)10-11(15-21-14-10)12(8)20-7(3)18/h4H,1-3H3,(H,13,16)

>  <InChI Key>
AABQOSHDRSWHSN-UHFFFAOYSA-N

