Molecule FYI-1002684

A

Molecule Summary:

ID: FYI-1002684
Names:
InChIKey: XJSXNQZZHBVURC-UHFFFAOYSA-N
SMILES: COc6ccc(C3n5c(=Nc2sc1ccccc1[n+]23)sc4ccccc45)cc6

Received at FYIcenter.com on: 2023-04-18

Molecule ID: FYI-1002684 Edit

Molecule Structure InChIKey: XJSXNQZZHBVURC-UHFFFAOYSA-N

Molecule Structure SMILES String: COc6ccc(C3n5c(=Nc2sc1ccccc1[n+]23)sc4ccccc45)cc6

Download SDF Download SVG Structure in 2D SDF:

FYI-1002684
FYIcenter.com

 28 33  0  0  0  0  0  0  0  0999 V2000
    9.5274    6.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    7.5483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    6.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8902    7.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    6.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    5.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    4.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    3.3483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    2.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    3.3483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    4.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6851    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5439    1.2789    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8980    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1026    5.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  5  4  1  0  0  0  0
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 10  9  2  0  0  0  0
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 26 21  1  0  0  0  0
 26  8  1  0  0  0  0
 27  6  1  0  0  0  0
 28 27  2  0  0  0  0
 28  3  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002684-3D
FYIcenter.com

 44 49  0     1  0  0  0  0  0999 V2000
   -2.6351   -2.3729   -1.7001 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7344   -2.3078   -1.7656 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0985    5.0238   -0.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2002   -1.1172   -0.0603 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2209   -1.1030    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554   -2.2322   -1.7808 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088   -0.5121    0.5661 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0192    0.9570    0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4889   -0.9875    0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5186   -0.9370    0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0961   -1.8676   -1.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4303   -1.6176   -0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4965   -1.5205   -0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    1.8661    1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0272    1.4045   -1.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9239   -0.2960    1.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8001   -1.5917   -0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505   -1.4641   -0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195    3.2348    1.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    2.7731   -1.3067 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8924    5.1153   -2.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778    6.5135   -1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240    5.0643   -2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6 11  1  0  0  0  0
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  7  8  1  0  0  0  0
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  8 15  2  0  0  0  0
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 18 24  1  0  0  0  0
 18 33  1  0  0  0  0
 19 25  1  0  0  0  0
 19 34  1  0  0  0  0
 20 26  1  0  0  0  0
 20 35  1  0  0  0  0
 21 27  2  0  0  0  0
 21 36  1  0  0  0  0
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 28 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-25, 2003👍, 0💬