
 MLS000113955

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.1738    0.9109    3.2039 C   0  0  0  0  0
    3.7987    1.2698    1.9695 O   0  0  0  0  0
    3.1003    0.8780    0.8573 C   0  0  0  0  0
    2.0261    0.2899    0.9111 O   0  0  0  0  0
    3.8239    1.2539   -0.3484 C   0  0  0  0  0
    5.0384    1.9118   -0.5233 C   0  0  0  0  0
    5.3644    2.0396   -1.9110 C   0  0  0  0  0
    4.4104    1.4960   -2.7390 C   0  0  0  0  0
    3.1194    0.8227   -1.8597 S   0  0  0  0  0
    5.7998    2.3775    0.5465 N   0  0  0  0  0
    7.0644    2.9318    0.4823 C   0  0  0  0  0
    7.7343    3.0488   -0.5377 O   0  0  0  0  0
    7.5586    3.3606    1.7776 C   0  0  0  0  0
    8.7978    3.8376    2.1624 C   0  0  0  0  0
    8.7114    4.1296    3.5452 C   0  0  0  0  0
    7.4257    3.8175    3.9217 C   0  0  0  0  0
    6.7205    3.3375    2.8627 O   0  0  0  0  0
    6.7263    4.0224    5.6384 Br  0  0  0  0  0
    2.2210    1.4375    3.3151 H   0  0  0  0  0
    3.8366    1.2155    4.0185 H   0  0  0  0  0
    3.0300   -0.1727    3.2637 H   0  0  0  0  0
    6.2532    2.5185   -2.3040 H   0  0  0  0  0
    4.4146    1.4664   -3.8203 H   0  0  0  0  0
    5.3982    2.2724    1.4758 H   0  0  0  0  0
    9.6533    3.9582    1.5104 H   0  0  0  0  0
    9.4903    4.5254    4.1824 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 10  1  0  0  0
  7  8  2  0  0  0
  7 22  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 25  1  0  0  0
 15 16  2  0  0  0
 15 26  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
M  END

>  <Chemical Name>
MLS000113955

>  <PubChem CID>
2167035

>  <Formula>
C11H8BrNO4S

>  <Molecular Weight>
330.152000

>  <IUPAC Name>
methyl 3-[(5-bromofuran-2-carbonyl)amino]thiophene-2-carboxylate

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC(=O)C1=C(C=CS1)NC(=O)C2=CC=C(O2)Br

>  <Isomeric SMILES>
COC(=O)C1=C(C=CS1)NC(=O)C2=CC=C(O2)Br

>  <InChI Std. ID>
InChI=1S/C11H8BrNO4S/c1-16-11(15)9-6(4-5-18-9)13-10(14)7-2-3-8(12)17-7/h2-5H,1H3,(H,13,14)

>  <InChI Key>
AAVMFXCTHZZIFE-UHFFFAOYSA-N

