Molecule Editor

Molecule ID: FYI-1016774 Edit

Molecule Structure InChIKey: VZHIORDAPFBJDF-OXJNMPFZSA-N

Molecule Structure SMILES String: Cc5ccc([C@H](C(=O)NC[C@@H]1CCCO1)S(=O)(=O)c4nnc3c2ccccc2[nH]c3n4)cc5

Download SDF Download SVG Structure in 2D SDF:

FYI-1016774
FYIcenter.com

 33 37  0  0  1  0  0  0  0  0999 V2000
    9.3178    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5303    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7427    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9551    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1014    4.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4709    3.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1709    5.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2341    6.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2556    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2153    3.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5929    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1929    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    3.5000    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  1  6  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
  9  5  1  0  0  0  0
 10  2  1  0  0  0  0
 10 11  1  1  0  0  0
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 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  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  1  0  0  0  0
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 20 19  2  0  0  0  0
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 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 32 30  1  0  0  0  0
 33 32  2  0  0  0  0
 33 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1016774-3D
FYIcenter.com

 56 60  0  0  1  0  0  0  0  0999 V2000
   -5.0222   -2.9702    4.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6203   -2.1702    3.5074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2954   -2.7914    2.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9011   -2.0292    1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8256   -0.6240    1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3093    0.1236    0.0244 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7955    0.1399   -0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907   -0.5754   -0.8379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302    0.8984    0.9010 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3216    0.9896    0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    1.2566    2.3368 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5370    0.1839    3.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439    0.9372    4.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2441    2.3279    4.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302    2.4779    2.8800 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9832    1.7549   -0.1510 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4355    1.6326   -0.1817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468    2.6197    0.8342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4882    2.3298   -1.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8940    3.6005   -2.0276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6055    4.1404   -3.2044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047    3.3700   -4.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
$$$$