Molecule FYI-1003193

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A

Molecule Summary:

ID: FYI-1003193
Names:
InChIKey: GDKXXOTYTBNEEO-UHFFFAOYSA-N
SMILES: CCOc1ccccc1S(=O)(=O)c2ccc(N)cc2

Received at FYIcenter.com on: 2023-05-22

Molecule ID: FYI-1003193 Edit

Molecule Structure InChIKey: GDKXXOTYTBNEEO-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOc1ccccc1S(=O)(=O)c2ccc(N)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1003193
FYIcenter.com

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5646    5.9629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 13 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003193-3D
FYIcenter.com

 34 35  0  0  0  0  0  0  0  0999 V2000
    1.0086   -1.8464   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4479   -1.5630   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0242   -0.6660   -1.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3733   -0.8023   -1.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2344   -1.2088   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5941   -1.4158   -0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1154   -1.1990   -1.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2844   -0.7373   -2.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9191   -0.5157   -2.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9092    0.0789   -3.8728 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7774    0.2079   -5.0329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365   -0.7724   -3.9660 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754    1.7353   -3.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1935    2.8221   -3.8080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7466    4.1250   -3.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    4.3510   -2.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180    5.6542   -2.8086 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6618    3.2583   -2.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952    1.9514   -2.9729 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084   -2.4280    0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9729   -2.4195   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538   -0.9188   -0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797   -2.5224   -0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779   -1.0882    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656   -1.3801    0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2420   -1.7579    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1685   -1.3856   -1.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7097   -0.5673   -3.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1611    2.6737   -4.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730    4.9656   -3.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7453    6.3523   -2.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793    5.7411   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6490    3.4181   -2.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239    1.1172   -2.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  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 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-06-12, 1950👍, 0💬