Molecule FYI-1009243

A

Molecule Summary:

ID: FYI-1009243
Names:
InChIKey: MKMPWKUAHLTIBJ-VXKCQOAXSA-N
SMILES: CS(=O)(=O)n4cc3CN(C2COC(c1cc(F)ccc1F)[C@@H](N)C2)Cc3n4

Received at FYIcenter.com on: 2024-05-04

Molecule ID: FYI-1009243 Edit

Molecule Structure InChIKey: MKMPWKUAHLTIBJ-VXKCQOAXSA-N

Molecule Structure SMILES String: CS(=O)(=O)n4cc3CN(C2COC(c1cc(F)ccc1F)[C@@H](N)C2)Cc3n4

Download SDF Download SVG Structure in 2D SDF:

FYI-1009243
FYIcenter.com

 27 30  0  0  1  0  0  0  0  0999 V2000
   14.1309    6.5419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4309    7.7543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7309    8.9668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6435    8.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2185    7.0543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9396    7.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    4.3305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0722    5.6620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  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
 11  7  1  0  0  0  0
 12 11  2  0  0  0  0
 12  5  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  6  0  0  0
 19 17  1  0  0  0  0
 19 13  1  0  0  0  0
 20 16  1  0  0  0  0
 21 20  2  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 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 20  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1009243-3D
FYIcenter.com

 47 50  0     1  0  0  0  0  0999 V2000
    7.0842   -0.3423    0.1197 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1083    2.0370    1.2796 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1667   -2.8416   -0.9555 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -0.3013    1.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5310   -1.0143    1.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7567    0.9272   -0.2290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164    0.6333    0.1394 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9713    1.6436   -2.0129 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4176   -0.1491    0.0940 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5996   -0.4488    1.1380 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509    0.1790   -0.0623 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7801    1.1014   -1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2552    0.6901   -1.1645 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7979    0.1336    1.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8984    0.5918    0.2360 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1041    0.6821   -1.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -0.1741    1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4489    0.3534   -0.6580 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4137   -0.1291    0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3228    0.0750    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7634    0.3400   -1.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3601    0.8405    0.7304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5953   -1.1686   -0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9051   -1.6469   -0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6699    0.3621    0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4842   -1.4924   -1.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9424   -0.8815    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0566   -0.8345   -0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    2.1423   -0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3215    1.0689   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730   -0.2902   -1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0545    1.6800   -1.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5624   -1.6652   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1922   -1.0528   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9494   -2.4267   -1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9620   -1.2542    0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  1 26  1  0  0  0  0
  2 22  1  0  0  0  0
  3 24  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 27  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2024-05-16, 1374👍, 0💬