Molecule FYI-1005570

A

Molecule Summary:

ID: FYI-1005570
Names:
InChIKey: ZVPNGDBVNFJSPS-UHFFFAOYSA-N
SMILES: CC(=O)c1ccccc1Nc3cc2oc(=O)cc(C)c2cc3Br

Received at FYIcenter.com on: 2023-11-06

Molecule ID: FYI-1005570 Edit

Molecule Structure InChIKey: ZVPNGDBVNFJSPS-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)c1ccccc1Nc3cc2oc(=O)cc(C)c2cc3Br

Download SDF Download SVG Structure in 2D SDF:

FYI-1005570
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
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  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
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 20 13  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 11  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005570-3D
FYIcenter.com

 37 39  0  0  0  0  0  0  0  0999 V2000
    8.1715   -1.4458    2.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1060   -0.4085    2.4780 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3824    0.7841    2.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899   -0.8588    2.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2967   -2.0454    3.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9698   -2.4799    2.9996 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0284   -1.7576    2.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164   -0.5986    1.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310   -0.0851    1.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0436    1.1569    1.0476 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0903    2.2078    0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340    2.4465    2.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    3.1207    1.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1179    3.0011    2.8503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193    3.0369    2.5245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0844    2.5219    3.2178 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5580    3.8154    1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3448    4.1932    0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1111    4.9822   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7299    3.7188    0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7246    3.7186   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055    2.9658   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658    2.9157   -1.6411 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.1542   -1.0158    2.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1485   -1.7591    3.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0047   -2.6384    3.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725   -3.3797    3.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9899   -2.0796    2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561   -0.0663    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9574    1.5090    1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3985    1.9546    2.9731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6129    4.0411    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7051    5.3713   -1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001    5.8480   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7519    4.3627   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700    4.2233   -1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  2  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  2  0  0  0  0
 12 13  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
$$$$

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2023-11-13, 1156👍, 0💬