Molecule FYI-1002528

A

Molecule Summary:

ID: FYI-1002528
Names:
InChIKey: VHDNEXHFEFCARJ-CYBMUJFWSA-N
SMILES: COC(=O)CC[C@@H]4CCN(c2nc(Nc1ccncc1SC)cc3[nH]cnc23)C4

Received at FYIcenter.com on: 2023-04-08

Molecule ID: FYI-1002528 Edit

Molecule Structure InChIKey: VHDNEXHFEFCARJ-CYBMUJFWSA-N

Molecule Structure SMILES String: COC(=O)CC[C@@H]4CCN(c2nc(Nc1ccncc1SC)cc3[nH]cnc23)C4

Download SDF Download SVG Structure in 2D SDF:

FYI-1002528
FYIcenter.com

 29 32  0  0  1  0  0  0  0  0999 V2000
    5.4252   10.8719    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8175   11.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6405    9.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0710    8.6066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8939    7.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3244    6.1950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    3.7835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    3.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5015    6.3414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0327   10.0319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6022   11.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793   12.4435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3870   12.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    9.5929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 17  1  0  0  0  0
 19  7  2  0  0  0  0
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 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 23 19  1  0  0  0  0
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 24  5  1  0  0  0  0
 25  3  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 28  2  1  0  0  0  0
 29  1  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002528-3D
FYIcenter.com

 53 56  0  0  1  0  0  0  0  0999 V2000
    7.0532   -7.7130   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4346   -6.5993    0.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5920   -5.5312    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5925   -5.4901   -0.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0889   -4.4163    1.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2092   -3.1704    1.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082   -2.0411    2.3077 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6480   -0.8566    2.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2299   -0.0231    1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6620   -0.3039    1.0839 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5574    0.7491    0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8055    0.6501    1.5015 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7265    1.6428    1.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0355    1.4105    1.9060 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6343    0.1373    2.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7877   -2.4382    2.1183 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0836   -1.4765    3.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5560   -0.1816    3.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1973    0.9928    4.2271 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7667    1.2365    5.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2359    2.9542    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2834    1.9406    0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9694   -1.3747    2.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3247    0.2871    5.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  7 37  1  1  0  0  0
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 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
$$$$

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2023-04-13, 2341👍, 0💬