Molecule FYI-1001576

A

Molecule Summary:

ID: FYI-1001576
SMILES: O=S(N[C@@H](CC(N4CCN3C(C4)=NN=C3C(F)(F)F)=O)CC1=CC(F)=C(F)C=C1F)(C2=CC=C([N+]([O-])=O)C=C2)=O

Received at FYIcenter.com on: 2022-09-14

Molecule ID: FYI-1001576 Edit

Molecule Structure SMILES String: O=S(N[C@@H](CC(N4CCN3C(C4)=NN=C3C(F)(F)F)=O)CC1=CC(F)=C(F)C=C1F)(C2=CC=C([N+]([O-])=O)C=C2)=O

Download SDF Download SVG Structure in 2D SDF:

FYI-1001576
FYIcenter.com

 44 47  0  0  1  0  0  0  0  0999 V2000
   10.3702    8.6956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3702    7.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5826    6.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7951    7.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0075    6.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2199    7.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9199    6.0832    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4324    7.9956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5199    8.5080    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0075    5.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7951    4.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7951    3.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3951    3.0956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7951    1.6956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.1951    3.0956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5826    5.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1578    6.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    7.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    6.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    5.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5204    4.4956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5204    3.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    2.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956    3.0956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956    4.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    5.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    4.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412    3.7956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629    0.8989    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    4.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    8.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    9.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5204    8.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    9.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956    8.6956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080   10.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956   11.4956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5204   11.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329   10.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453   11.4956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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  6  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  2  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 12  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  2  0  0  0  0
 16  3  1  0  0  0  0
 17  2  1  0  0  0  0
 18 17  1  1  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 26 21  1  0  0  0  0
 27 25  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 24  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 30  1  0  0  0  0
 33 30  1  0  0  0  0
 34 20  2  0  0  0  0
 35 18  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  2  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 38  2  0  0  0  0
 41 40  1  0  0  0  0
 42 40  1  0  0  0  0
 43 42  2  0  0  0  0
 43 36  1  0  0  0  0
 44 43  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001576-3D
FYIcenter.com

 58 61  0  0  1  0  0  0  0  0999 V2000
    3.3211   -2.0923    0.2416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931   -0.8447    0.2847 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8339   -0.2029    1.8006 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289    1.1805    2.1929 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0742    1.6281    1.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0129    0.8478    2.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2822    1.4232    2.7668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209    2.8110    2.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2648    3.4872    3.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3929    2.6956    4.0849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4941    1.3490    3.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4290    0.5664    3.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6747    0.9401    4.2401 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3377    2.0197    4.7783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5538    3.0822    4.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8604    4.4633    5.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603    5.2677    5.1400 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7779    5.0707    4.3580 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3373    4.5058    6.4231 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2138   -0.2561    3.2078 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868    1.4328    3.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4851    1.3003    3.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0465    0.1125    4.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4275    0.0071    4.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9488   -1.1388    4.9435 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588    1.0745    4.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5852    0.9645    4.3145 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7236    2.2608    3.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3445    2.3618    3.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8315    3.5048    3.0422 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432    0.3049   -0.7628 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8343    0.4473   -0.6825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4713    1.4215   -1.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7059    2.2355   -2.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    3.2926   -3.0981 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.5795    3.4344   -2.9723 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6365    3.9942   -3.8264 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3139    2.0735   -2.4064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6846    1.1001   -1.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828   -0.7665   -0.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2459   -0.8520    2.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1436    1.8294    1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216    1.6051    0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0386    2.6735    2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260    2.7797    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7612    3.3950    2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6079    4.4870    3.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    3.5460    4.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426    0.1897    2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155   -0.2929    3.7284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4742    0.7549    4.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    2.4477    3.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4246   -0.7370    4.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3736    3.0936    3.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4165   -0.1868   -0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5512    1.5385   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147    2.6911   -3.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6061    0.9724   -1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 31  1  0  0  0  0
  2 40  2  0  0  0  0
  3  4  1  0  0  0  0
  3 41  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 42  1  6  0  0  0
  5  6  1  0  0  0  0
  5 43  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 10  1  0  0  0  0
  9 47  1  0  0  0  0
  9 48  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 21 22  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  2  0  0  0  0
 22 29  1  0  0  0  0
 23 24  1  0  0  0  0
 23 53  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 31 39  1  0  0  0  0
 32 33  1  0  0  0  0
 32 55  1  0  0  0  0
 33 34  2  0  0  0  0
 33 56  1  0  0  0  0
 34 35  1  0  0  0  0
 34 38  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 38 39  2  0  0  0  0
 38 57  1  0  0  0  0
 39 58  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-10-07, 422👍, 0💬