Molecule FYI-1002817

A

Molecule Summary:

ID: FYI-1002817
Names:
InChIKey: CRGUYEUZRQOMQJ-UHFFFAOYSA-N
SMILES: CCCCNC(=O)c2cc(S(N)(=O)=O)c(NC1CCCCCCC1)cc2Cl

Received at FYIcenter.com on: 2023-04-23

Molecule ID: FYI-1002817 Edit

Molecule Structure InChIKey: CRGUYEUZRQOMQJ-UHFFFAOYSA-N

Molecule Structure SMILES String: CCCCNC(=O)c2cc(S(N)(=O)=O)c(NC1CCCCCCC1)cc2Cl

Download SDF Download SVG Structure in 2D SDF:

FYI-1002817
FYIcenter.com

 27 28  0  0  0  0  0  0  0  0999 V2000
    7.8914    7.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6789    7.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6789    9.2584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4665    7.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540    7.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415    7.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0415    5.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    5.0584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    3.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356    3.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5356    0.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226    0.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6583    1.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226    3.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540    5.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4665    5.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6789    5.0584    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    7.8584    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6167    8.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1291    6.6460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291    9.0708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4664    9.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4664   11.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540   12.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416   11.3584    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  2  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
  8  7  1  0  0  0  0
  9  8  1  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
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16  9  1  0  0  0  0
 17  7  1  0  0  0  0
 18 17  2  0  0  0  0
 18  4  1  0  0  0  0
 19 18  1  0  0  0  0
 20  6  1  0  0  0  0
 21 20  2  0  0  0  0
 22 20  1  0  0  0  0
 23 20  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002817-3D
FYIcenter.com

 57 58  0  0  0  0  0  0  0  0999 V2000
    1.4571   -2.7327   -1.2145 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9232   -2.3539   -1.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1306   -0.8385   -1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6078   -0.4572   -1.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1515   -0.8590   -2.6276 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4677   -1.1883   -2.8371 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3097   -1.2167   -1.9446 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8323   -1.6037   -4.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8825   -2.5217   -4.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2306   -3.0223   -5.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4894   -4.2687   -5.7218 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6346   -5.5987   -6.2935 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4264   -3.9034   -6.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9133   -4.6408   -4.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5660   -2.6100   -6.7930 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9024   -3.1231   -8.0313 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0336   -3.2119   -9.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2775   -4.5903   -9.8581 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6730   -4.8592  -10.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9248   -4.5680  -11.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5290   -3.2101  -12.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0240   -2.9527  -12.4978 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5239   -1.9751  -11.4344 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2375   -1.9743  -10.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5115   -1.7073   -6.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1604   -1.1846   -5.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9026    0.0081   -5.4033 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3425   -3.8192   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643   -2.2777   -2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0481   -2.4084   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984   -2.7335   -2.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4953   -2.8515   -0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256   -0.4623   -0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5689   -0.3498   -2.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1886   -0.9033   -0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150    0.6320   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5563   -0.7293   -3.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4037   -2.8666   -3.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9199   -5.8196   -7.2468 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6741   -6.3723   -5.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9088   -3.1846   -8.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854   -3.2284   -8.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4996   -4.8169  -10.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1196   -5.3362   -9.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8518   -5.9386  -10.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4491   -4.3807   -9.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4476   -5.3531  -12.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0047   -4.6898  -12.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8650   -3.2060  -13.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0914   -2.4015  -12.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662   -3.8935  -12.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7509   -2.5305  -13.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4475   -2.1297  -11.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210   -0.9630  -11.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8498   -1.1049   -9.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3032   -1.7544  -10.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9556   -1.3682   -7.5029 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
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  6  1  0  0  0  0
  5 37  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 38  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 39  1  0  0  0  0
 12 40  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
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 22  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 26  1  0  0  0  0
 25 57  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-04-26, 480👍, 0💬