Molecule FYI-1002723

A

Molecule Summary:

ID: FYI-1002723
Names:
InChIKey: XDVFSLARJXTBQO-UHFFFAOYSA-N
SMILES: COc1cccc(OC)c1CNc2c(F)cc(F)c(F)c2S(N)(=O)=O

Received at FYIcenter.com on: 2023-04-19

Molecule ID: FYI-1002723 Edit

Molecule Structure InChIKey: XDVFSLARJXTBQO-UHFFFAOYSA-N

Molecule Structure SMILES String: COc1cccc(OC)c1CNc2c(F)cc(F)c(F)c2S(N)(=O)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1002723
FYIcenter.com

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   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    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 F   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
    4.8497    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  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  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 10  3  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  2  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  2  0  0  0  0
 21 13  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
 25 22  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1002723-3D
FYIcenter.com

 40 41  0     0  0  0  0  0  0999 V2000
    1.4940    1.6030    1.4606 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1524   -2.7351   -1.2410 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3047    1.3309    0.6198 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3846   -0.6483   -0.9061 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738    1.0080   -2.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612   -1.8454    1.4755 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937    1.1021    2.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5695    2.1726    2.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -0.7654    0.2949 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443    2.7265    0.2559 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083   -1.1635   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571   -0.7208    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2896   -0.4356   -0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605    0.3158    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6642    0.6224   -1.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111   -0.8150    0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9143   -1.7333   -0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    0.3403    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749   -1.7088   -1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0784   -0.6722   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8604    1.3012   -1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3071   -0.1362    0.8889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6816    0.9219    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3354    2.0990   -3.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6612   -2.1640    2.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1820   -2.2445   -0.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682   -0.9918   -1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3101   -0.3111    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086   -2.4966   -1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2166    2.1316   -1.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9952   -0.3733    1.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6129    1.4507    0.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414    2.8552    0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5956    3.5899    0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2745    1.8590   -3.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004    3.0239   -2.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856    2.2686   -3.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2260   -3.0054    3.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7566   -1.3367    3.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6309   -2.5020    2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5 15  1  0  0  0  0
  5 24  1  0  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 21 23  2  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 32  1  0  0  0  0
 24 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
$$$$

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2023-04-25, 659👍, 0💬