Molecule FYI-1001440

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Molecule Summary:

ID: FYI-1001440
SMILES: FC1=CN=C(N=C1)N2C([C@H](C)NC(=O)C3=CC(=CC(=C3)C(F)(F)F)S(=O)(C)=O)=NC(=N2)C4CC4

Received at FYIcenter.com on: 2022-07-25

Molecule ID: FYI-1001440 Edit

Molecule Structure SMILES String: FC1=CN=C(N=C1)N2C([C@H](C)NC(=O)C3=CC(=CC(=C3)C(F)(F)F)S(=O)(C)=O)=NC(=N2)C4CC4

Download SDF Download SVG Structure in 2D SDF:

FYI-1001440
FYIcenter.com

 34 37  0  0  1  0  0  0  0  0999 V2000
   12.1428   10.9470    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8517    9.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5202    9.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2291    7.7756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2696    6.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6010    7.2715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8921    8.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    5.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    4.3876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    3.5077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2153    3.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    4.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7847    1.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6384    0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9173    1.1147    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  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  5  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
 10 12  1  1  0  0  0
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 19 18  1  0  0  0  0
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 20 15  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 21  1  0  0  0  0
 25 17  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  1  0  0  0  0
 28 25  2  0  0  0  0
 29  9  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 31  8  1  0  0  0  0
 32 30  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 34 32  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001440-3D
FYIcenter.com

 52 55  0  0  1  0  0  0  0  0999 V2000
    8.0069   -2.2137    3.8455 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4018   -1.0361    3.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1060    0.1265    3.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5257    1.3251    3.2088 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765    1.3338    3.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4194    0.2359    3.3765 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0430   -0.9251    3.6470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168    2.4962    2.5976 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523    2.5480    2.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3536    1.3478    1.9114 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7376    0.5514    0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609    1.7447    1.8713 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    2.3031    2.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    2.5397    4.0349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642    2.5821    2.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7957    2.6716    4.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1482    3.0034    4.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843    3.2228    2.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0501    3.1466    1.6171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6864    2.8247    1.6791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772    3.4457    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9878    3.7958    0.3530 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0475    4.4719   -0.3583 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6128    2.3838   -0.5708 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494    3.1936    5.5540 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8012    1.9992    6.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686    4.5765    6.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4006    3.5831    5.2093 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0883    3.7205    1.4316 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2625    4.3727    1.6824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1555    3.6836    2.3948 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5926    5.7443    1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1589    6.0279   -0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3570    1.2244    1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6946    7.7860    0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616    6.4524    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8412    6.5910   -0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5979    5.2671   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  9 29  2  0  0  0  0
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 10 11  1  0  0  0  0
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 11 38  1  0  0  0  0
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 12 41  1  0  0  0  0
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 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 48  1  0  0  0  0
 33 34  1  0  0  0  0
 33 49  1  0  0  0  0
 33 50  1  0  0  0  0
 34 51  1  0  0  0  0
 34 52  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-08-27, 582👍, 0💬