Molecule FYI-1013775

A

Molecule Summary:

ID: FYI-1013775
Names:
InChIKey: SFIHKYVMKIYABZ-UHFFFAOYSA-M
SMILES: O=C(NCc1cc(F)cc(F)c1)c3cc(c2ccccn2)cc(S(=O)(=O)[O-])n3

Received at FYIcenter.com on: 2025-01-24

Molecule ID: FYI-1013775 Edit

Molecule Structure InChIKey: SFIHKYVMKIYABZ-UHFFFAOYSA-M

Molecule Structure SMILES String: O=C(NCc1cc(F)cc(F)c1)c3cc(c2ccccn2)cc(S(=O)(=O)[O-])n3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013775
FYIcenter.com

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.6596    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4471    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4471    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6596    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8720    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8720    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0844    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.2969    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0844    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2968    7.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6597    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4475    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6600    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8724    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8722    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1156    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8245    8.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752    5.7958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7437    6.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    5.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    5.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    4.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    3.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9541    2.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945    3.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2200    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2452    1.6160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 11 12  2  0  0  0  0
  3 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013775-3D
FYIcenter.com

 40 42  0  0  0  0  0  0  0  0999 V2000
    1.3132    0.4768    0.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106    0.0126    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797   -1.2733    0.3013 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497   -2.1497    1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0209   -3.0017    0.7910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2645   -4.3043    0.3366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2163   -5.0800   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633   -6.3291   -0.5704 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796   -4.5876   -0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209   -3.2957    0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5688   -2.8085    0.1851 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903   -2.5009    0.7287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635    0.8433   -0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    2.1513   -1.0713 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0171    2.9909   -2.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    4.3894   -2.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4184    5.4149   -2.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256    6.7161   -2.6647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043    6.9665   -2.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8280    5.9006   -1.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    4.6329   -1.8179 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443    2.4409   -2.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4267    1.1228   -2.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8117    0.4231   -3.5543 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8201    0.1137   -2.5422 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1918   -0.7213   -4.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1729    1.5294   -4.4480 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8691    0.2891   -1.6231 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040   -1.5798   -0.3473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -1.5636    2.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -2.7765    1.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666   -4.7228    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8851   -5.1980   -0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5144   -1.4885    1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092    2.5234   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573    5.2209   -2.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5755    7.5235   -2.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    7.9664   -2.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2115    6.0375   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5461    3.0090   -3.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  2  0  0  0  0
 14 15  2  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 27  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-02-16, 1043👍, 0💬