Molecule FYI-1010474

A

Molecule Summary:

ID: FYI-1010474
Names:
InChIKey: ZQGFOAOYVZRQEB-QNRIQBMOSA-N
SMILES: COc1ccc(OC(C)C)c2cc(NC#N)ccc(C)cc1OCC(=O)N2

Received at FYIcenter.com on: 2024-06-06

Molecule ID: FYI-1010474 Edit

Molecule Structure InChIKey: ZQGFOAOYVZRQEB-QNRIQBMOSA-N

Molecule Structure SMILES String: COc1ccc(OC(C)C)c2cc(NC#N)ccc(C)cc1OCC(=O)N2

Download SDF Download SVG Structure in 2D SDF:

FYI-1010474
FYIcenter.com

 27 28  0  0  0  0  0  0  0  0999 V2000
    8.0272    7.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1392    6.8330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3229    5.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2655    4.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542    3.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0357    2.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969    1.7964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9268    0.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9498    1.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8668    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278    3.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541    3.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771    4.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9964    4.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5077    6.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248    6.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0743    8.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752    6.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6045    5.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5389    4.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8002    3.3189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2889    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2231    1.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2001    1.5417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
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  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
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  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
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 16 15  3  0  0  0  0
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 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  2  0  0  0  0
 22  3  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  1  0  0  0  0
 27 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010474-3D
FYIcenter.com

 50 51  0  0  0  0  0  0  0  0999 V2000
    4.7761    1.9330    1.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600    2.5628    1.5987 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8554    2.9053    2.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8664    3.3127    3.8486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7398    4.5623    4.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8243    5.3236    3.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6812    6.1905    2.7770 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4148    6.8008    2.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1117    5.9772    2.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2488    8.0225    3.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517    4.8030    4.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0918    5.6842    4.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7229    5.7227    5.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2141    5.7951    6.8896 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8627    5.3571    7.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    4.9791    7.6823 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0559    5.1318    5.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9303    3.7782    5.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9008    2.9653    4.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3494    2.4128    4.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9356    2.6533    3.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    2.6167    2.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2358    1.2145    2.4531 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0889    0.9071    3.8455 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8295    2.0537    5.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6550    1.5284    6.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1002    3.4839    5.1341 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7753    1.0740    1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9551    2.5940    1.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    1.5512    2.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4017    2.5730    4.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2714    4.9183    5.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5568    7.1781    1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8398    5.4385    3.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1540    5.2467    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564    6.6352    2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3121    7.7454    4.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3036    8.5405    3.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    8.7196    3.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6441    5.6831    3.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9029    5.6074    7.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5959    5.5595    4.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5251    3.2974    6.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7751    1.7795    3.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3973    1.8434    5.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0612    3.2458    4.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3982    1.9767    2.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0017    0.3384    4.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2722    0.1730    3.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0607    3.4447    5.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
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  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  2  3  0  0  0
  4  5  2  3  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  3  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
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 11 27  1  0  0  0  0
 12 13  2  3  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  3  0  0  0  0
 17 18  2  3  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  3  0  0  0
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 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
$$$$

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2024-06-30, 1267👍, 0💬