Molecule FYI-1005066

A

Molecule Summary:

ID: FYI-1005066
Names:
InChIKey: UELYDGOOJPRWGF-UHFFFAOYSA-N
SMILES: CC(O)C(C)Oc3nc(Nc2ccc(S(=N)(=O)C1CC1)cc2)ncc3C(F)(F)F

Received at FYIcenter.com on: 2023-10-12

Molecule ID: FYI-1005066 Edit

Molecule Structure InChIKey: UELYDGOOJPRWGF-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(O)C(C)Oc3nc(Nc2ccc(S(=N)(=O)C1CC1)cc2)ncc3C(F)(F)F

Download SDF Download SVG Structure in 2D SDF:

FYI-1005066
FYIcenter.com

 29 31  0  0  0  0  0  0  0  0999 V2000
   12.3120    8.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3120    7.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    6.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    7.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7995    3.8248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3120    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8248    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    2.6124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.8248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    6.8125    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  1  0  0  0  0
  5  3  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  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  6  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  8  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 23  2  0  0  0  0
 25 23  2  0  0  0  0
 26 23  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 28 26  1  0  0  0  0
 29  2  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005066-3D
FYIcenter.com

 50 52  0     1  0  0  0  0  0999 V2000
   -5.4026    0.2468    0.1877 S   0  0  1  0  0  0  0  0  0  0  0  0
    6.1438    1.2436   -0.1034 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4338   -0.3821    1.1539 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3966   -0.5887   -1.0047 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0312    0.3848   -1.1199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350   -1.2228    0.1929 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6097   -4.0882    0.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0121    0.6977    1.5355 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570    2.5735   -0.1274 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988    0.6555    0.0332 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873    2.8416   -0.1927 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1552   -1.5957    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0334   -2.2839   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3107   -2.3830   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989    0.9311    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347    0.3035    0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5818    2.1048   -0.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4535    0.8497    0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005    2.6510   -0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363    2.0234   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5053   -1.9399    0.2820 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6557   -3.3384   -0.3327 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3446    1.9951   -0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783   -1.9835    1.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439    0.1363    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1104   -3.2867   -1.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7931    0.8946   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.2553   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555    0.3048    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6396   -1.9795    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048   -3.1668   -1.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0419   -1.7224   -1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1861   -1.8718   -0.5596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5339   -3.3328    0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8302    0.1537    1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8745   -0.5933    1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4007    2.6082   -1.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6686    0.3627    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    3.5661   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0812    3.5619   -0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120   -1.4601   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975   -3.8673   -0.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8323   -2.4879    2.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.9805    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1273   -2.5123    1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199   -2.6984   -2.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1661   -4.2984   -2.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1151   -2.8594   -1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4355    2.9456   -0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610   -4.9757    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  8  2  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 29  1  0  0  0  0
  6 21  1  0  0  0  0
  6 25  1  0  0  0  0
  7 22  1  0  0  0  0
  7 50  1  0  0  0  0
  8 35  1  0  0  0  0
  9 20  1  0  0  0  0
  9 23  1  0  0  0  0
  9 40  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  2  0  0  0  0
 11 23  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 22 26  1  0  0  0  0
 22 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-27, 2054👍, 0💬