Molecule FYI-1009203

A

Molecule Summary:

ID: FYI-1009203
Names:
InChIKey: QBIVQHWIAKJFCN-UHFFFAOYSA-N
SMILES: CC#CCn1c(Br)nc4c1c(=O)n(Cc3cn(c2ccc(N(=O)=O)cc2)nn3)c(=O)n4C

Received at FYIcenter.com on: 2024-05-04

Molecule ID: FYI-1009203 Edit

Molecule Structure InChIKey: QBIVQHWIAKJFCN-UHFFFAOYSA-N

Molecule Structure SMILES String: CC#CCn1c(Br)nc4c1c(=O)n(Cc3cn(c2ccc(N(=O)=O)cc2)nn3)c(=O)n4C

Download SDF Download SVG Structure in 2D SDF:

FYI-1009203
FYIcenter.com

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.0000   14.2651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3314   13.8325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719   14.7693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6224   12.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540   12.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2450   10.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2047    9.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   10.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821   11.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    8.3549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7747    7.7855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6284    6.3932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2589    6.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6895    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4110    1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9047    3.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4742    5.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
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  6  5  1  0  0  0  0
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  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
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 14 10  1  0  0  0  0
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 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  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 23  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  3  0  0  0  0
 29 28  1  0  0  0  0
 30 25  1  0  0  0  0
 30 21  2  0  0  0  0
 31 30  1  0  0  0  0
 31 16  1  0  0  0  0
 32 31  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009203-3D
FYIcenter.com

 47 50  0     0  0  0  0  0  0999 V2000
    6.0931   -2.0634   -2.2109 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.3597   -0.3593    2.0315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687    3.6400   -0.2917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1106   -0.2022   -2.6561 O   0  5  0  0  0  0  0  0  0  0  0  0
   -7.7716   -1.4218   -0.9546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486    1.6478    0.8885 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0507    2.1107   -1.2180 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2155   -1.0394   -0.2234 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5630    0.3161   -1.9590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2144    0.5942    1.2344 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9290   -0.6742   -1.5077 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4409    0.0642   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    0.8769   -1.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601    0.3788    1.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.0600    1.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478    2.5506   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018    1.3689    1.8285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8720   -0.8408   -1.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258   -2.1960    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3243    2.9480   -2.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991    1.3842    0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 20  1  0  0  0  0
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 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
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 31 32  1  0  0  0  0
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 32 47  1  0  0  0  0
M  END
$$$$

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2024-05-22, 172👍, 0💬