Molecule FYI-1006728

A

Molecule Summary:

ID: FYI-1006728
Names:
InChIKey: INSBKYCYLCEBOD-UHFFFAOYSA-N
SMILES: O=C(O)Cc3c1ccccc1n4c2ccccc2c(=O)[nH]c34

Received at FYIcenter.com on: 2024-01-12

Molecule ID: FYI-1006728 Edit

Molecule Structure InChIKey: INSBKYCYLCEBOD-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)Cc3c1ccccc1n4c2ccccc2c(=O)[nH]c34

Download SDF Download SVG Structure in 2D SDF:

FYI-1006728
FYIcenter.com

 22 25  0  0  0  0  0  0  0  0999 V2000
    7.6551    6.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427    5.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427    4.2778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    6.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    5.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7389    6.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3063    7.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    7.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4327    5.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    5.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5021    3.9944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8715    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8082    3.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    0.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0063    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 13  5  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 22 12  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006728-3D
FYIcenter.com

 34 37  0     0  0  0  0  0  0999 V2000
   -2.2309    3.2173    0.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    2.8553   -0.0667 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0589    1.6448   -1.5453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4733   -0.4412    0.1095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361    1.9569    0.3293 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501    0.7146    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682    0.4006    0.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291   -1.5072    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008   -0.9958    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903   -0.3938    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4980    0.8751   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6598    1.3481    0.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944   -2.8655   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913    2.1148    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166   -1.8590    0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6973   -1.5316   -0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8891    0.9928   -0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166   -3.7014   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607   -3.2100    0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0854   -1.4071   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6793   -0.1501   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311    1.9423   -0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500    2.7741    0.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358    0.8489    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757    2.1782    1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6418   -3.2940   -0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033   -1.4788    0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115   -2.5356    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3756    1.9642   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -4.7505   -0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5207   -3.8730    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7051   -2.2990   -0.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7578   -0.0614   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7134    3.2335   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 22  1  0  0  0  0
  2 34  1  0  0  0  0
  3 22  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 22  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  1  0  0  0  0
 13 26  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
$$$$

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2024-01-24, 2960👍, 0💬