Molecule FYI-1008272

A

Molecule Summary:

ID: FYI-1008272
Names:
InChIKey: IVRXNBXKWIJUQB-UHFFFAOYSA-N
SMILES: Cc5cccc(c2nn1CCCc1c2c3ccnc4ccc(C(N)=O)cc34)n5

Received at FYIcenter.com on: 2024-04-26

Molecule ID: FYI-1008272 Edit

Molecule Structure InChIKey: IVRXNBXKWIJUQB-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc5cccc(c2nn1CCCc1c2c3ccnc4ccc(C(N)=O)cc34)n5

Download SDF Download SVG Structure in 2D SDF:

FYI-1008272
FYIcenter.com

 28 32  0  0  0  0  0  0  0  0999 V2000
   11.9386    6.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8982    5.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5667    5.5270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5263    4.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8174    3.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1489    2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1893    3.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296    7.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0969    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5296    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   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
  7  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 10  1  0  0  0  0
 15 14  2  0  0  0  0
 15  8  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 22 17  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 16  1  0  0  0  0
 26 19  1  0  0  0  0
 27 26  2  0  0  0  0
 28 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008272-3D
FYIcenter.com

 47 51  0     0  0  0  0  0  0999 V2000
   -2.4347    0.7234   -3.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447    2.2901   -0.5168 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329    1.1132   -0.8911 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670   -1.8965   -0.2833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236   -0.5150    3.0696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5803    0.0254   -2.7522 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2773    2.2538    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8357    3.6159    0.6606 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934    4.4714   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    3.6209   -0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    0.9307    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0085    0.2682   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482    0.4381    1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332    0.1727    0.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904   -1.1568   -0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2435    0.2270    2.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3038   -0.3092    1.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6604    0.3759   -0.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4526   -1.6736   -0.6052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712   -0.2464    3.5044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9448    0.1040   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5801   -0.5728    1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9056   -0.3710   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216   -3.2331   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5714   -3.0528   -0.7355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394   -3.8546   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804    0.3148   -2.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -4.0636   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2462    3.7492    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9264    4.6598   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9010    5.4447   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    3.6820   -1.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3409   -1.0542   -0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -0.4308    4.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5444   -3.5024   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8937   -3.4361   -0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0729   -4.7659    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3261   -0.3136   -2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8380    0.1575   -3.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  2  0  0  0  0
  4 15  1  0  0  0  0
  4 24  2  0  0  0  0
  5 17  2  0  0  0  0
  5 20  1  0  0  0  0
  6 27  1  0  0  0  0
  6 46  1  0  0  0  0
  6 47  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 29  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 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 16 35  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 18 36  1  0  0  0  0
 19 25  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-07-11, 476👍, 0💬