Molecule FYI-1011553

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A

Molecule Summary:

ID: FYI-1011553
Names:
InChIKey: GZXQDAHJRAABCK-UHFFFAOYSA-N
SMILES: CN(C)CCSc2nccc(c1cccn1C)n2.Br

Received at FYIcenter.com on: 2024-08-09

Molecule ID: FYI-1011553 Edit

Molecule Structure InChIKey: GZXQDAHJRAABCK-UHFFFAOYSA-N

Molecule Structure SMILES String: CN(C)CCSc2nccc(c1cccn1C)n2.Br

Download SDF Download SVG Structure in 2D SDF:

FYI-1011553
FYIcenter.com

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.1755    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3628    0.7419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6609    0.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5608    1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8189    2.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4604    2.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3880    3.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6311    4.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587    5.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430    4.8382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    2.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8018    6.6957    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1173    7.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605    8.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    9.0322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7485    8.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9191   10.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2685    4.4719    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  6  2  1  0  0  0  0
  7  6  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
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1011553-3D
FYIcenter.com

 38 38  0  0  0  0  0  0  0  0999 V2000
    3.2316   -0.5764   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6876   -0.7593   -0.4301 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3414   -0.4134   -1.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2639    0.0662    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7886   -0.3611    2.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0781   -2.1371    2.3867 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8668   -2.0388    2.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4946   -1.2111    3.2912 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8484   -1.1389    3.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6134   -1.9312    2.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9575   -2.7923    1.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7211   -3.6781    0.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1049   -3.7911    0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4029   -4.7182   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2029   -5.1426   -0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1825   -4.5127   -0.2773 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7708   -4.7263   -0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5969   -2.8145    1.5735 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400   -1.5389    1.6391 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8412   -1.2180   -1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740    0.4841   -0.7748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7058   -0.9098    0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938   -0.9863   -2.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4193   -0.6804   -1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2465    0.6749   -1.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0249    1.1425    0.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3714   -0.0338    0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042   -0.1676    2.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788    0.2565    2.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3343   -0.4710    4.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6907   -1.8651    2.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8335   -3.2708    1.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3896   -5.0495   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0873   -5.8744   -1.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6589   -5.4744   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3123   -3.7732   -0.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2369   -5.1064    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694   -0.2183    2.1097 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  4  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-08-14, 1308👍, 0💬