Molecule FYI-1004450

A

Molecule Summary:

ID: FYI-1004450
Names:
InChIKey: NOWQBBOIBNGANJ-UHFFFAOYSA-N
SMILES: Cc2cccc(NC(=O)c1ccc(O)cc1)c2.Cc1c(N)cnc2[nH]ccc12

Received at FYIcenter.com on: 2023-09-06

Molecule ID: FYI-1004450 Edit

Molecule Structure InChIKey: NOWQBBOIBNGANJ-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc2cccc(NC(=O)c1ccc(O)cc1)c2.Cc1c(N)cnc2[nH]ccc12

Download SDF Download SVG Structure in 2D SDF:

FYI-1004450
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
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    2.1410    0.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5402    1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974    2.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5965    2.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2538    3.5618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3385    1.1384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7376    1.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4795    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4555    3.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0564    3.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1732    2.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4512    3.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8504    3.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5077    4.9933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7658    6.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1517    7.5263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3666    6.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7094    4.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3103    4.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3801    2.6609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 14  9  1  0  0  0  0
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 16 15  2  0  0  0  0
 16  2  1  0  0  0  0
 13 17  1  0  0  0  0
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 21 20  2  0  0  0  0
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 26 25  2  0  0  0  0
 26 18  1  0  0  0  0
 27 26  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004450-3D
FYIcenter.com

 50 52  0  0  0  0  0  0  0  0999 V2000
    1.7293   -2.5591    2.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496   -3.2323    2.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1089   -4.5031    2.8499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -5.0955    2.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574   -4.4373    1.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306   -3.1710    1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368   -2.4175    0.2186 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6707   -2.7508   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728   -3.8058   -0.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2772   -1.7112   -1.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1209   -2.1317   -2.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6728   -1.2005   -3.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3896    0.1511   -2.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8952    1.0942   -3.7985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5845    0.5878   -1.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0320   -0.3402   -1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6624    0.4231   -1.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0444    0.3341   -1.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7556   -0.8774   -0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053   -2.1128   -1.2918 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182   -0.8050   -0.5624 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8257    0.3048   -0.2401 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0660    1.4105   -0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5203    2.6642    0.0333 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4864    3.5620   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    2.8780   -0.4535 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7245    1.5080   -0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474   -3.1079    3.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6652   -2.9112   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6367    4.6027    0.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836    3.3085   -0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  3  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  2  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  2  0  0  0  0
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  6  7  1  0  0  0  0
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  7  8  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  2  0  0  0  0
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 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  2  0  0  0  0
 20 21  1  0  0  0  0
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 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-09-10, 1338👍, 0💬