Molecule Editor

Molecule ID: FYI-1002873 Edit

Molecule Structure InChIKey: BBTKMSHTQNDKMV-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCNC(=O)c2cc(S(N)(=O)=O)c(SCCc1ccccc1)cc2SCCc3ccccc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1002873
FYIcenter.com

 35 37  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    0.8876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  5 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 21 22  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 28 29  2  0  0  0  0
 18 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002873-3D
FYIcenter.com

 67 69  0  0  0  0  0  0  0  0999 V2000
    8.2008    1.8633   -2.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1575    1.0403   -1.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7396    0.3968   -0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6831   -0.4343    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1691   -0.9960    1.7641 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3209   -1.7150    2.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395   -1.9008    2.3007 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9098   -2.3688    3.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260   -3.6010    4.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981   -4.4536    5.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1633   -6.0723    5.2021 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6255   -6.1419    6.7831 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9771   -6.0996    4.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2077   -7.0687    5.0549 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0596   -4.0614    5.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9173   -5.0838    6.9545 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957   -3.9489    8.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9002   -3.6583    9.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1274   -2.7983   10.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1346   -1.4014   10.2376 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2479   -0.5994   11.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3619   -1.1843   12.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4086   -2.5719   12.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3085   -3.3768   11.6150 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6161   -2.8053    5.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0274   -1.9240    4.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8242   -0.3226    4.3426 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4796    0.8607    4.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9178    0.6644    6.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8456    1.6749    6.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4961    1.4067    6.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973    2.3065    6.6989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8412    3.4894    7.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1777    3.7861    7.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1788    2.8892    7.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7616    2.3255   -3.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0375    1.2347   -2.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5928    2.6596   -1.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7703    0.2647   -2.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3126    1.6853   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1218    1.1728    0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5932   -0.2394   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3511   -1.2618   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8038    0.1762    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1511   -0.9139    2.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4388   -3.9255    3.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3063   -5.2600    7.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2696   -6.6877    7.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6825   -3.0251    8.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9024   -4.4511    9.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4107   -4.5917    9.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1840   -3.1456    8.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0316   -0.9256    9.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2302    0.4834   11.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4149   -0.5591   13.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5094   -3.0268   13.7354 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3538   -4.4577   11.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5636   -2.5113    5.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6883    0.8278    4.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9343    1.8566    4.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7233    0.7355    6.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4930   -0.3389    6.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027    0.4893    5.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520    2.0779    6.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0618    4.1840    7.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4433    4.7167    8.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2170    3.1416    7.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2 39  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4  5  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  5  6  1  0  0  0  0
  5 45  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  2  0  0  0  0
  9 10  2  0  0  0  0
  9 46  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 47  1  0  0  0  0
 12 48  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 19  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  2  0  0  0  0
 22 55  1  0  0  0  0
 23 24  1  0  0  0  0
 23 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 26  1  0  0  0  0
 25 58  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 29 30  1  0  0  0  0
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  2  0  0  0  0
 31 32  2  0  0  0  0
 31 63  1  0  0  0  0
 32 33  1  0  0  0  0
 32 64  1  0  0  0  0
 33 34  2  0  0  0  0
 33 65  1  0  0  0  0
 34 35  1  0  0  0  0
 34 66  1  0  0  0  0
 35 67  1  0  0  0  0
M  END
$$$$