
 MLS000768883

 39 40  0  0  0  0  0  0  0  0999 V2000
    0.6008    0.4511   -1.8029 C   0  0  0  0  0
    2.0527    0.2546   -1.4660 C   0  0  0  0  0
    2.6665   -1.0097   -1.4289 C   0  0  0  0  0
    4.0260   -1.1639   -1.1236 C   0  0  0  0  0
    4.8056   -0.0356   -0.8435 C   0  0  0  0  0
    4.2079    1.2301   -0.8590 C   0  0  0  0  0
    2.8463    1.3705   -1.1632 C   0  0  0  0  0
    6.2526   -0.2404   -0.5368 C   0  0  0  0  0
    6.6450   -1.3739   -0.2569 O   0  0  0  0  0
    7.2090    0.9483   -0.6459 C   0  0  0  0  0
    8.5227    0.6138   -0.1880 O   0  0  0  0  0
    8.6159    0.5097    1.1704 C   0  0  0  0  0
    7.7034    0.7857    1.9471 O   0  0  0  0  0
    9.9371   -0.1083    1.6074 C   0  0  0  0  0
   10.9715   -0.0999    0.5873 N   0  0  0  0  0
   11.9695    0.8496    0.5729 C   0  0  0  0  0
   12.0903    1.6876    1.4590 O   0  0  0  0  0
   12.8638    0.7573   -0.5616 C   0  0  0  0  0
   14.0854    1.3606   -0.7976 C   0  0  0  0  0
   14.5207    0.9162   -2.0691 C   0  0  0  0  0
   13.5334    0.0826   -2.5404 C   0  0  0  0  0
   12.5292   -0.0329   -1.6300 O   0  0  0  0  0
   13.5520   -0.7742   -4.1977 Br  0  0  0  0  0
    1.9095   -2.2167   -1.7323 N   0  0  0  0  0
    2.3526   -2.9444   -2.6307 O   0  0  0  0  0
    0.8870   -2.4316   -1.0684 O   0  0  0  0  0
    0.3502   -0.0573   -2.7395 H   0  0  0  0  0
    0.3646    1.5119   -1.9414 H   0  0  0  0  0
   -0.0342    0.0738   -0.9957 H   0  0  0  0  0
    4.4750   -2.1571   -1.1086 H   0  0  0  0  0
    4.7658    2.1318   -0.6228 H   0  0  0  0  0
    2.4095    2.3692   -1.1621 H   0  0  0  0  0
    6.8420    1.8217   -0.1010 H   0  0  0  0  0
    7.2972    1.2101   -1.7057 H   0  0  0  0  0
    9.7471   -1.1570    1.8543 H   0  0  0  0  0
   10.2869    0.4202    2.4987 H   0  0  0  0  0
   10.8536   -0.6739   -0.2403 H   0  0  0  0  0
   14.5940    2.0309   -0.1174 H   0  0  0  0  0
   15.4388    1.1788   -2.5771 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 24  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7 32  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
M  CHG  2  24   1  26  -1
M  END

>  <Chemical Name>
MLS000768883

>  <PubChem CID>
1738511

>  <Formula>
C16H13BrN2O7

>  <Molecular Weight>
425.191000

>  <IUPAC Name>
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[(5-bromofuran-2-carbonyl)amino]acetate

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C=C(C=C1)C(=O)COC(=O)CNC(=O)C2=CC=C(O2)Br)[N+](=O)[O-]

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)C(=O)COC(=O)CNC(=O)C2=CC=C(O2)Br)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C16H13BrN2O7/c1-9-2-3-10(6-11(9)19(23)24)12(20)8-25-15(21)7-18-16(22)13-4-5-14(17)26-13/h2-6H,7-8H2,1H3,(H,18,22)

>  <InChI Key>
CXUDFPOCGAJDDG-UHFFFAOYSA-N

