Molecule Editor

Molecule ID: FYI-1015654 Edit

Molecule Structure InChIKey: DCSXCWWGRYEXER-UHFFFAOYSA-N

Molecule Structure SMILES String: Cc2onc(c1ccccc1Cl)c2C(=O)O/N=C\3CCCCN3

Download SDF Download SVG Structure in 2D SDF:

FYI-1015654
FYIcenter.com

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.9147    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1271    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3396    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5520    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7644    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9768    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1892    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1892    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9768    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7644    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1271    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2597    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5912    4.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8271    6.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4271    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    4.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    5.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    6.8965    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    5.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    3.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  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  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10  5  1  0  0  0  0
 11  2  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 17  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1015654-3D
FYIcenter.com

 39 41  0     0  0  0  0  0  0999 V2000
   -0.8264    1.4411    2.4788 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2028   -0.9891   -0.4541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2329   -0.4101    0.2800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297   -2.9773   -0.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742   -0.0347    0.3887 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3124   -1.7739   -0.6344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5396    0.7881    0.1581 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554   -1.4664    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9607    0.0472    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7390   -1.9852   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7088    0.5738    0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749   -1.1899   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1294   -0.9443   -0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2688    0.4325   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2530    1.4374   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3658   -1.4455    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9210   -1.7503   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5409    1.9605    0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908    1.8900   -1.5190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9416   -2.7935    0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4332    2.9358    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    2.8655   -1.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6952    3.3883   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282   -1.7976    1.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8693   -1.8736   -0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8509    0.4455    0.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939    0.3815   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5689   -3.0389   -0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9125   -1.9311   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7700    0.4151    1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    1.6565    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472   -2.6111   -1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350    1.4942   -2.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4844   -3.3458    1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0209   -2.7559    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7755   -3.3553   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983    3.3532    1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1880    3.2173   -2.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4544    4.1468   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  2  0  0  0  0
  5 11  1  0  0  0  0
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  6 12  1  0  0  0  0
  6 32  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 14 15  1  0  0  0  0
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 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
M  END
$$$$