Molecule FYI-1004959

A

Molecule Summary:

ID: FYI-1004959
Names:
InChIKey: QIEKHLDZKRQLLN-FOIQADDNSA-N
SMILES: C[C@@]1(O)CCC[C@H]1n4c(=O)c(C(F)F)cc3cnc(NC2CCN(S(C)(=O)=O)CC2)nc34

Received at FYIcenter.com on: 2023-10-04

Molecule ID: FYI-1004959 Edit

Molecule Structure InChIKey: QIEKHLDZKRQLLN-FOIQADDNSA-N

Molecule Structure SMILES String: C[C@@]1(O)CCC[C@H]1n4c(=O)c(C(F)F)cc3cnc(NC2CCN(S(C)(=O)=O)CC2)nc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1004959
FYIcenter.com

 32 35  0  0  1  0  0  0  0  0999 V2000
   12.9814    5.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0446    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6120    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2120    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7794    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9120    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4140    6.7140    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  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  2  1  0  0  0  0
  6  7  1  6  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
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13  8  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 16  7  1  0  0  0  0
 17 16  2  0  0  0  0
 18 15  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 21 10  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
 27 26  1  0  0  0  0
 27 22  1  0  0  0  0
 28 25  1  0  0  0  0
 29 28  2  0  0  0  0
 30 28  2  0  0  0  0
 31 28  1  0  0  0  0
  2 32  1  1  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004959-3D
FYIcenter.com

 59 62  0     1  0  0  0  0  0999 V2000
    6.7519   -0.1200    0.8637 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3448   -1.0093   -0.0089 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7700   -3.0103    0.6225 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9599    2.2023   -1.7884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4595    0.8860    0.9911 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8473    0.5036    2.1646 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7710    0.0621   -0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    0.3196    0.3179 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2274    0.2648    0.1807 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0364   -1.0171   -1.0794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057   -0.3526   -0.3898 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628   -2.6514   -0.9260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8091    1.6621    0.4257 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9825    2.5025   -0.8472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5116    2.4704    1.5181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7713    3.9186   -0.3058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4633    3.9282    1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3420    2.3566   -1.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5441    0.3360   -0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3889   -0.6857   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433    0.0393    0.6230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167    0.6800    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8060    0.5031   -1.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0489   -0.0347    1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246   -0.1958   -1.2234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453   -1.9901   -0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0879   -1.3875    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985   -1.3585   -0.7841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2227   -2.3286    0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9215   -2.9360   -0.6344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5179   -1.6955    0.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5212   -1.8622    1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7440    1.6308    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8915    2.3795    2.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5029    2.2948    1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614    4.6946   -0.9729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999    4.1231   -0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4835    4.3150    0.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404    4.5728    1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4822    1.3451   -1.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971    3.0229   -2.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1804    2.6065   -0.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7967    1.0333   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292    2.8401   -2.5193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9541    0.4539    1.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822    1.7632    0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0272    1.5752   -1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6352    0.1303   -2.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8621   -1.1128    1.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2298    0.3202    2.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8916   -1.2817   -1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8959    0.0591   -1.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526   -1.7789   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220   -3.3662   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1903   -3.9817   -0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7594   -1.4442    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4665   -2.2621    1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7476   -2.0427    1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2916   -2.3498    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1  9  1  0  0  0  0
  1 32  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  1  0  0  0  0
  4 14  1  0  0  0  0
  4 44  1  0  0  0  0
  5 21  2  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 19  1  0  0  0  0
 10 28  1  0  0  0  0
 10 53  1  0  0  0  0
 11 20  2  0  0  0  0
 11 28  1  0  0  0  0
 12 28  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 43  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 29  2  0  0  0  0
 27 31  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-13, 2347👍, 0💬