Molecule FYI-1006096

A

Molecule Summary:

ID: FYI-1006096
Names:
InChIKey: ADYCEDCTQWJSKD-UHFFFAOYSA-N
SMILES: Cc1nc(N(=O)=O)c(Br)n1C(Br)C(=O)c2ccc(S(N)(=O)=O)cc2

Received at FYIcenter.com on: 2023-11-26

Molecule ID: FYI-1006096 Edit

Molecule Structure InChIKey: ADYCEDCTQWJSKD-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc1nc(N(=O)=O)c(Br)n1C(Br)C(=O)c2ccc(S(N)(=O)=O)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1006096
FYIcenter.com

 24 25  0  0  0  0  0  0  0  0999 V2000
   11.9646    7.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5723    7.1623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7494    8.2949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0029    5.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6335    5.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4999    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
    3.6375    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.1000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.7661    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    4.6709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571    2.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5931    6.5291    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 10  1  0  0  0  0
 16  7  1  0  0  0  0
 17  6  1  0  0  0  0
 18 17  2  0  0  0  0
 18  4  1  0  0  0  0
 19 17  1  0  0  0  0
 20  5  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006096-3D
FYIcenter.com

 34 35  0  0  1  0  0  0  0  0999 V2000
    1.5038    0.0513   -1.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856    0.0077   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4658   -1.1113   -0.4193 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935   -0.7873    0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5766   -1.8260    0.5635 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5942   -1.5082    1.1932 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3401   -2.9621    0.1295 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5889    0.5548    0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8890    1.4998    1.5731 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.4442    1.0763    0.0163 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956    2.5197   -0.1370 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8446    3.0881   -1.8976 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7758    3.0181    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587    2.2759    0.4284 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385    4.4818   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3876    5.5142    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950    6.8497   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6500    7.1552   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    8.8310   -0.6988 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084    8.9022   -2.3752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332    8.9858   -0.3317 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    9.7194   -0.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3123    6.1483   -0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    4.8186   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -0.9207   -1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162    0.8071   -2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6544    0.2127   -0.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    3.0354    0.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4419    5.3215    0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7429    7.6412   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7244    9.0738   -2.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9036    9.5862   -2.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    6.3834   -0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6807    4.0421   -0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  2  0  0  0  0
 16 17  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 23 24  1  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
M  END
$$$$

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2023-12-01, 682👍, 0💬