Molecule FYI-1003011

A

Molecule Summary:

ID: FYI-1003011
Names:
InChIKey: GQJURGSNFYNHKM-UHFFFAOYSA-N
SMILES: NS(=O)(=O)c2c(F)c(F)c(Sc1ccc(C(=O)O)cc1)c(F)c2NC3CCCCCCCCCCC3

Received at FYIcenter.com on: 2023-05-06

Molecule ID: FYI-1003011 Edit

Molecule Structure InChIKey: GQJURGSNFYNHKM-UHFFFAOYSA-N

Molecule Structure SMILES String: NS(=O)(=O)c2c(F)c(F)c(Sc1ccc(C(=O)O)cc1)c(F)c2NC3CCCCCCCCCCC3

Download SDF Download SVG Structure in 2D SDF:

FYI-1003011
FYIcenter.com

 36 38  0  0  0  0  0  0  0  0999 V2000
    8.1920    5.8006    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1784    4.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522    3.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601    4.1293    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    3.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761    4.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840    3.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3840    2.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920    1.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761    1.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    2.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522    2.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9601    1.3764    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3442    1.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3442    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3799    2.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7034    1.5478    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0400    0.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9204    0.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3453    2.5424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4944    3.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    4.1293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    5.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5362    6.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6248    5.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3976    3.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7446    3.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5009    1.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6806    1.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9204    2.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9204    3.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1123    4.1293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1123    5.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9204    6.1940    0.0000 C   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  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
 12  8  1  0  0  0  0
 13 12  2  0  0  0  0
 13  5  1  0  0  0  0
 14  3  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  2  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 19  2  0  0  0  0
 23 18  2  0  0  0  0
 23  2  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 36 25  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003011-3D
FYIcenter.com

 67 69  0  0  0  0  0  0  0  0999 V2000
    5.4385    4.9864    3.8750 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3179    3.3481    3.6221 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5860    3.0038    3.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187    2.8901    4.9387 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0285    2.9523    2.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2505    3.9860    1.9676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5097    5.2716    2.2927 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1553    3.7790    1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152    4.8279    0.7460 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043    2.4974    0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2442    2.0862   -0.0957 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563    3.1256   -1.5038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7703    3.6039   -2.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3508    4.2675   -3.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0037    4.4650   -3.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906    5.0943   -5.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5587    4.8000   -5.6901 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6762    6.0626   -5.6364 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455    3.9616   -2.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5391    3.3066   -1.8210 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6269    1.4591    1.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2108    0.8254 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7458    1.6199    2.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4093    0.4598    2.5391 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2134    0.1660    3.7381 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4570   -0.7171    3.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1944   -0.5108    2.1899 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4886   -1.1017    0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9839   -2.5541    1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5580   -2.9440    0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1969   -2.6739    1.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053   -3.4021    2.6268 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729   -2.5803    3.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -1.2937    4.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854   -1.4823    4.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784   -0.2430    4.9705 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4199    5.2435    3.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1346    5.1539    4.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8283    3.4225   -2.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199    4.5618   -4.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0401    6.3324   -5.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082    4.0535   -3.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045    2.8977   -1.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -0.3808    2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7177    1.0566    4.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2612   -1.7715    3.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1774   -0.4374    4.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1940   -0.9621    2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3871    0.5597    2.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2470   -1.0876    0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7070   -0.4312    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2163   -2.9796    2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6432   -3.1172    0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950   -4.0242    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4585   -2.4762   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578   -2.9617    0.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0278   -1.6191    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5228   -3.7577    3.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -4.3056    2.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543   -3.2192    4.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8205   -2.3085    2.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4179   -0.9083    4.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   -0.5207    3.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -2.3291    4.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897   -1.7307    5.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0893   -0.4183    5.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7592    0.6047    5.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 14  2  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 36  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 32  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 33  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 33 34  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
 34 35  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
 35 36  1  0  0  0  0
 35 64  1  0  0  0  0
 35 65  1  0  0  0  0
 36 66  1  0  0  0  0
 36 67  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-05-31, 2182👍, 0💬