
 MLS001125585

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.6955    1.3504   -0.4082 C   0  0  0  0  0
    2.7940   -0.0193   -0.2193 C   0  0  0  0  0
    1.6455   -0.7732    0.0395 C   0  0  0  0  0
    0.3578   -0.1836    0.1239 C   0  0  0  0  0
    0.2850    1.2211   -0.0795 C   0  0  0  0  0
    1.4485    1.9651   -0.3387 C   0  0  0  0  0
   -0.9521    1.8815   -0.0335 C   0  0  0  0  0
   -2.1330    1.1843    0.2017 C   0  0  0  0  0
   -2.0860   -0.1902    0.3974 C   0  0  0  0  0
   -0.8618   -0.8828    0.3696 C   0  0  0  0  0
   -0.9481   -2.3495    0.5792 C   0  0  0  0  0
    0.0088   -3.0745    1.0706 N   0  0  0  0  0
   -0.2843   -4.4022    1.1762 N   0  0  0  0  0
    0.6229   -5.3120    1.6992 C   0  0  0  0  0
    1.7349   -5.0240    2.1304 O   0  0  0  0  0
    0.1151   -6.6716    1.6781 C   0  0  0  0  0
    0.6711   -7.8610    2.1104 C   0  0  0  0  0
   -0.2692   -8.8806    1.8236 C   0  0  0  0  0
   -1.3442   -8.2555    1.2357 C   0  0  0  0  0
   -1.1263   -6.9169    1.1449 O   0  0  0  0  0
   -2.8920   -9.1068    0.6361 Br  0  0  0  0  0
   -3.2557   -0.8659    0.6323 O   0  0  0  0  0
    3.5857    1.9395   -0.6099 H   0  0  0  0  0
    3.7616   -0.5124   -0.2694 H   0  0  0  0  0
    1.7822   -1.8437    0.1765 H   0  0  0  0  0
    1.3929    3.0407   -0.4939 H   0  0  0  0  0
   -1.0047    2.9579   -0.1889 H   0  0  0  0  0
   -3.0713    1.7300    0.2251 H   0  0  0  0  0
   -1.9125   -2.8166    0.3062 H   0  0  0  0  0
   -1.1810   -4.7518    0.8540 H   0  0  0  0  0
    1.6445   -7.9651    2.5723 H   0  0  0  0  0
   -0.1709   -9.9396    2.0198 H   0  0  0  0  0
   -3.9851   -0.2270    0.7064 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  2  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 26  1  0  0  0
  7  8  2  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 10  2  0  0  0
  9 22  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 29  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 31  1  0  0  0
 18 19  2  0  0  0
 18 32  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 22 33  1  0  0  0
M  END

>  <Chemical Name>
MLS001125585

>  <PubChem CID>
135541766

>  <Formula>
C16H11BrN2O3

>  <Molecular Weight>
359.179000

>  <IUPAC Name>
5-bromo-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]furan-2-carboxamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C2C(=C1)C=CC(=C2C=NNC(=O)C3=CC=C(O3)Br)O

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C=CC(=C2/C=N/NC(=O)C3=CC=C(O3)Br)O

>  <InChI Std. ID>
InChI=1S/C16H11BrN2O3/c17-15-8-7-14(22-15)16(21)19-18-9-12-11-4-2-1-3-10(11)5-6-13(12)20/h1-9,20H,(H,19,21)/b18-9+

>  <InChI Key>
HLEUDUNWWHNOLP-GIJQJNRQSA-N

