Molecule FYI-1003064

A

Molecule Summary:

ID: FYI-1003064
Names:
InChIKey: BFNRBVWABYEPKW-GYUFSLGUSA-N
SMILES: NS(=O)(=O)CC4C[C@@H](Nc3cnn2c(c1cc(F)c(O)c(F)c1)cnc2c3)C4

Received at FYIcenter.com on: 2023-05-10

Molecule ID: FYI-1003064 Edit

Molecule Structure InChIKey: BFNRBVWABYEPKW-GYUFSLGUSA-N

Molecule Structure SMILES String: NS(=O)(=O)CC4C[C@@H](Nc3cnn2c(c1cc(F)c(O)c(F)c1)cnc2c3)C4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003064
FYIcenter.com

 28 31  0  0  0  0  0  0  0  0999 V2000
   10.1554    4.5354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9429    3.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7305    4.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5180    3.8354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5180    2.4354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4776    1.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755    3.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    3.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    4.7437    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0470    0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4394    0.3661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7305    1.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9429    2.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3678    3.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7301    2.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0824    2.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7201    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2948    2.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3101    3.1093    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.3076    4.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2740    2.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3462    4.1247    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  1  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 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  2  0  0  0  0
 15  7  1  0  0  0  0
 16  6  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18  5  1  0  0  0  0
 19 18  1  0  0  0  0
 19  2  2  0  0  0  0
 20  1  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 20 23  1  0  0  0  0
 20 21  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003064-3D
FYIcenter.com

 45 48  0  0  1  0  0  0  0  0999 V2000
    0.9514    1.2386    1.3078 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5248    0.8891    0.8446 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4764   -0.4028    0.2017 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9930    2.0733    0.1648 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3445    0.7527    2.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8126    0.4376    2.2175 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6762    0.3068    3.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8423    0.9534    2.7140 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6542   -0.0067    1.9814 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7650   -0.5740    2.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5942   -1.8866    3.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5107   -2.5807    3.8954 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7487   -1.9963    3.8408 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9212   -2.4991    4.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0756   -3.7755    5.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2736   -4.8883    4.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4901   -6.1030    5.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7252   -7.1617    5.1361 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4998   -6.2429    6.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7242   -7.4465    6.9886 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2865   -5.1440    6.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2660   -5.2444    7.6050 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0832   -3.9203    6.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8609   -1.5185    4.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3302   -0.4805    3.3854 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0571   -0.7882    3.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0188   -0.0962    2.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7630    1.5952    1.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3100    0.8902    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8295    2.2379    1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8506   -0.0491    2.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2049    1.7026    2.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339   -0.4459    1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8127   -0.7139    3.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3309    0.9262    4.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538    1.6743    3.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    0.4497    1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5713   -2.2985    3.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4810   -4.8427    4.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0917   -8.0833    6.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7268   -3.0895    6.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9138   -1.5262    4.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2676    0.8375    2.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9932    1.6655    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471    2.5888    2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  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 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 28  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 36  1  1  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  2  0  0  0  0
 11 12  2  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  2  0  0  0  0
 15 16  1  0  0  0  0
 15 23  2  0  0  0  0
 16 17  2  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
$$$$

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2023-06-19, 2991👍, 0💬