Molecule FYI-1013458

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A

Molecule Summary:

ID: FYI-1013458
Names:
InChIKey: BHAQFPJRQDSRFH-UHFFFAOYSA-N
SMILES: Cc1ccccc1NC(=O)CCc3nc2ccccc2s3

Received at FYIcenter.com on: 2024-12-11

Molecule ID: FYI-1013458 Edit

Molecule Structure InChIKey: BHAQFPJRQDSRFH-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc1ccccc1NC(=O)CCc3nc2ccccc2s3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013458
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.9531    4.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    2.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5281    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    1.5036    0.0000 S   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  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  4  1  0  0  0  0
 11  2  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  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
 20 15  1  0  0  0  0
 21 20  1  0  0  0  0
 21 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013458-3D
FYIcenter.com

 37 39  0     0  0  0  0  0  0999 V2000
   -2.6145   -1.4752   -1.1374 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729   -2.6063    0.8654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875   -0.9777   -0.5770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594   -0.9558    1.0552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834   -3.1974    0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624   -3.1881   -0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5406   -1.8725    0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4899   -2.2432   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822    0.0676   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1224    0.1630    0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633    0.1679   -0.2802 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    1.3606   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054    1.1177   -0.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1905    1.3528    1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530    0.0645    0.6850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    2.4787   -0.6388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8656    1.4849   -1.9881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7548    2.2840   -0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080    2.4022    1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.1827    0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7043    2.3898    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5340   -3.9638   -0.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7086   -3.5007    1.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3129   -2.9442   -1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8932   -4.1967   -0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6754   -0.8534   -1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2910    1.0327   -1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105    1.4559    2.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3928   -0.8273    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433    3.4272   -1.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0489    0.7880   -2.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209    1.2910   -1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8361    2.4917   -2.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3855    3.1090   -0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0586    3.3171    1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7071    1.1151    1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    3.2603    0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 27  1  0  0  0  0
 14 19  1  0  0  0  0
 14 28  1  0  0  0  0
 15 20  1  0  0  0  0
 15 29  1  0  0  0  0
 16 21  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
$$$$

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2025-01-07, 1165👍, 0💬