Molecule FYI-1003654

A

Molecule Summary:

ID: FYI-1003654
Names:
InChIKey: XURGDBWYPRLMBT-UHFFFAOYSA-N
SMILES: N#Cc2cc(S(=O)(=O)Nc1ncns1)ccc2Oc3ccc(C(F)(F)F)cc3c4ccnnc4

Received at FYIcenter.com on: 2023-07-15

Molecule ID: FYI-1003654 Edit

Molecule Structure InChIKey: XURGDBWYPRLMBT-UHFFFAOYSA-N

Molecule Structure SMILES String: N#Cc2cc(S(=O)(=O)Nc1ncns1)ccc2Oc3ccc(C(F)(F)F)cc3c4ccnnc4

Download SDF Download SVG Structure in 2D SDF:

FYI-1003654
FYIcenter.com

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.9999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    7.6999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6119    5.7874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2118    8.2123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4831    5.6076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8525    5.3165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    6.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6157    7.5693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    1.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    7.7001    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8495    2.1000    0.0000 C   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
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  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  8 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
 11 15  2  0  0  0  0
 11 12  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  3  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
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 22 25  1  0  0  0  0
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 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003654-3D
FYIcenter.com

 45 48  0     0  0  0  0  0  0999 V2000
   -4.5082   -1.3779   -1.3621 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1754    2.8393   -0.9913 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5687    4.5017   -0.3797 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475    3.3161    0.0175 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4091    3.2373   -1.9362 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -0.9575    1.1638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3454   -2.1256   -2.6033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4651   -1.8589   -0.3732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8694    0.2575   -1.7666 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0396   -3.3497   -1.4724 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2062   -4.1691   -0.3999 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1150    1.0349    0.5193 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3821    3.2796    0.6099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4446   -0.5847    3.9354 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715   -0.2111    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6340    0.0615    0.7266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9393   -1.2521   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4318   -1.0517    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608    2.1567   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    0.8364   -0.2886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8418   -1.0532    0.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882   -0.9530    1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7830   -1.3508   -1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
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  6 18  1  0  0  0  0
  9 31  1  0  0  0  0
  9 41  1  0  0  0  0
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 21 22  1  0  0  0  0
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 34 45  1  0  0  0  0
M  END
$$$$

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2023-07-29, 1827👍, 0💬