
 MLS002702136

 30 32  0  0  0  0  0  0  0  0999 V2000
   -0.9345    0.4464    0.7253 C   0  0  0  0  0
   -0.3887    1.4811   -0.0334 C   0  0  0  0  0
    0.9730    1.4782   -0.3423 C   0  0  0  0  0
    1.7940    0.4328    0.0988 C   0  0  0  0  0
    1.2446   -0.5893    0.8865 C   0  0  0  0  0
   -0.1186   -0.5835    1.1915 C   0  0  0  0  0
    3.2277    0.4354   -0.3132 C   0  0  0  0  0
    3.7648    1.4621   -0.7046 O   0  0  0  0  0
    3.8914   -0.8896   -0.4101 C   0  0  0  0  0
    5.1946   -1.1293   -0.2281 C   0  0  0  0  0
    5.8191   -2.4429   -0.4447 C   0  0  0  0  0
    7.1875   -2.2631   -0.2279 C   0  0  0  0  0
    8.0970   -3.2953   -0.3442 C   0  0  0  0  0
    7.5983   -4.5565   -0.6844 C   0  0  0  0  0
    6.2209   -4.7454   -0.8961 C   0  0  0  0  0
    5.3150   -3.6874   -0.7815 C   0  0  0  0  0
    5.5761   -6.4694   -1.3360 Br  0  0  0  0  0
    7.4537   -0.9474    0.1332 N   0  0  0  0  0
    6.2898   -0.1901    0.2109 C   0  0  0  0  0
    6.2067    0.9457    0.6284 O   0  0  0  0  0
   -1.9963    0.4474    0.9601 H   0  0  0  0  0
   -1.0228    2.2899   -0.3882 H   0  0  0  0  0
    1.3904    2.2874   -0.9392 H   0  0  0  0  0
    1.8599   -1.3934    1.2802 H   0  0  0  0  0
   -0.5449   -1.3816    1.7948 H   0  0  0  0  0
    3.2296   -1.6944   -0.7110 H   0  0  0  0  0
    9.1569   -3.1443   -0.1733 H   0  0  0  0  0
    8.2857   -5.3943   -0.7794 H   0  0  0  0  0
    4.2547   -3.8445   -0.9449 H   0  0  0  0  0
    8.3543   -0.5718    0.3883 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3  4  2  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 24  1  0  0  0
  6 25  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 26  1  0  0  0
 10 11  1  0  0  0
 10 19  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 18  1  0  0  0
 12 13  1  0  0  0
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 18 19  1  0  0  0
 18 30  1  0  0  0
 19 20  2  0  0  0
M  END

>  <Chemical Name>
MLS002702136

>  <PubChem CID>
5477132

>  <Formula>
C16H10BrNO2

>  <Molecular Weight>
328.165000

>  <IUPAC Name>
(3Z)-5-bromo-3-phenacylidene-1H-indol-2-one

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=CC=C(C=C1)C(=O)C=C2C3=C(C=CC(=C3)Br)NC2=O

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(=O)/C=C\2/C3=C(C=CC(=C3)Br)NC2=O

>  <InChI Std. ID>
InChI=1S/C16H10BrNO2/c17-11-6-7-14-12(8-11)13(16(20)18-14)9-15(19)10-4-2-1-3-5-10/h1-9H,(H,18,20)/b13-9-

>  <InChI Key>
AZHMGLXVLSUTGY-LCYFTJDESA-N

