Molecule Editor

Molecule ID: FYI-1006496 Edit

Molecule Structure InChIKey: UDMADCMHHVQWRN-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CN4CCN(c2nc1ccccc1sc3ccccc23)CC4)Nc5ccc(Br)cc5

Download SDF Download SVG Structure in 2D SDF:

FYI-1006496
FYIcenter.com

 32 36  0  0  0  0  0  0  0  0999 V2000
    9.5830    5.4461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5830    6.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7954    7.5461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0078    6.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0078    5.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2202    4.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4327    5.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6451    4.7461    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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    0.8533    0.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2148    2.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148    3.8189    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3640    5.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755    6.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    7.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    7.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0743    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  3  1  0  0  0  0
  5  4  2  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  7  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
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 14 13  1  0  0  0  0
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 17 16  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 20  1  0  0  0  0
 26 25  1  0  0  0  0
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 28 27  2  0  0  0  0
 28 18  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  2  0  0  0  0
 32 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006496-3D
FYIcenter.com

 55 59  0  0  0  0  0  0  0  0999 V2000
    4.0069   -1.8138    0.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9978   -1.3319    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0442    0.0890    1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1369    0.3013    2.4056 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2908    1.7015    2.8943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    2.0297    3.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671    1.0558    4.6202 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2851    1.4333    5.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8142    0.7282    6.9145 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1127    2.4216   10.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8844    2.2654    8.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288    3.7189    7.9383 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7226    6.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771    4.8522    6.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8389    4.8696    6.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1910    3.7546    5.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3679    2.6318    5.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905    2.6185    6.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8009   -0.3512    4.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465   -0.5921    3.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$