Molecule FYI-1004291

A

Molecule Summary:

ID: FYI-1004291
Names:
InChIKey: COVKEHFSGKUYIE-UHFFFAOYSA-N
SMILES: CC(=O)c3ccc(NCc2cnc1nc(N)nc(N)c1n2)cc3.Br

Received at FYIcenter.com on: 2023-08-28

Molecule ID: FYI-1004291 Edit

Molecule Structure InChIKey: COVKEHFSGKUYIE-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(=O)c3ccc(NCc2cnc1nc(N)nc(N)c1n2)cc3.Br

Download SDF Download SVG Structure in 2D SDF:

FYI-1004291
FYIcenter.com

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.8421   15.0576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209   13.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4210   12.6695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8998   11.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788    8.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575    8.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3363    7.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4364    6.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9153    5.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0154    3.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942    2.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.8294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7728    3.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2940    4.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574    9.7952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786   11.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785   12.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5572   11.9402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997   13.4989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2774    7.7038    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  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  8  1  0  0  0  0
 10  9  1  0  0  0  0
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 19  7  1  0  0  0  0
 20 19  2  0  0  0  0
 20  4  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  2  0  0  0  0
 23  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004291-3D
FYIcenter.com

 40 41  0  0  0  0  0  0  0  0999 V2000
    1.2580   -0.7646   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872   -0.3804   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3746   -1.1442    0.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030    0.8615   -1.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297    1.9563   -1.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1468    3.1123   -1.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5508    3.1747   -2.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228    4.3172   -2.6068 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171    5.6356   -2.6673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5158    6.6360   -3.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    7.7331   -2.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8333    8.6315   -3.3400 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0854    8.4879   -4.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8411    9.4026   -5.3289 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0868    9.2703   -6.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8668   10.2359   -7.3346 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5758    8.2109   -7.3445 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8144    7.2651   -6.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2994    6.1839   -7.4858 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5500    7.3872   -5.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859    6.4867   -4.6839 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    2.0737   -1.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7024    0.9413   -1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472    1.7222    2.8943 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0103   -1.7138   -0.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367   -0.9382   -1.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5464    0.0153   -0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507    1.9377   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5201    3.9366   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2095    4.2135   -2.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4069    5.9604   -1.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    5.6113   -3.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    7.8831   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2542   11.0427   -6.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0523   10.1443   -8.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5035    6.1149   -8.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7185    5.4534   -7.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3907    2.0928   -1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3251    0.1157   -0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4754    1.4321    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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  4 23  2  0  0  0  0
  5  6  2  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  2  0  0  0  0
 11 12  2  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
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 13 20  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
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 16 35  1  0  0  0  0
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 19 36  1  0  0  0  0
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 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
$$$$

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2023-09-07, 2576👍, 0💬