Molecule FYI-1001434

A

Molecule Summary:

ID: FYI-1001434
SMILES: ClC1=CN=C(N=C1)N2C(=NC(N(C)C)=N2)[C@H](C)N([H])C(=O)C3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3

Received at FYIcenter.com on: 2022-07-25

Molecule ID: FYI-1001434 Edit

Molecule Structure SMILES String: ClC1=CN=C(N=C1)N2C(=NC(N(C)C)=N2)[C@H](C)N([H])C(=O)C3=CC(C(F)(F)F)=CC(C(F)(F)F)=C3

Download SDF Download SVG Structure in 2D SDF:

FYI-1001434
FYIcenter.com

 34 37  0  0  1  0  0  0  0  0999 V2000
   13.9529   13.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6619   11.8920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3303   11.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2899   12.3963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0393   10.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7077    9.6575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4167    8.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4572    7.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7885    7.7838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0796    9.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1660    5.9818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0334    4.0201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4028    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1028    4.9414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6747    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    2.4248    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1124    0.0000 C   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  2  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
 10  5  2  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 16  1  0  0  0  0
 16 18  1  1  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 27  1  0  0  0  0
 30 27  1  0  0  0  0
 31 25  1  0  0  0  0
 31 21  2  0  0  0  0
 32 23  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 34 32  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1001434-3D
FYIcenter.com

 50 52  0  0  1  0  0  0  0  0999 V2000
   -8.7539   -2.6664   -3.3256 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.9821   -1.1405   -3.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6666    0.0427   -3.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0743    1.2524   -2.9940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7228    1.2660   -2.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9809    0.1500   -3.1664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6145   -1.0278   -3.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0451    2.4576   -2.5181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7710    2.5284   -2.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908    3.7354   -1.4807 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7490    4.3956   -1.7520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8847    5.6791   -1.3474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8733    6.3408   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0512    6.4713   -1.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6683    3.6546   -2.3725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8504    1.3509   -1.8938 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1912    0.5398   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4597    1.7669   -1.8742 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343    1.2347   -1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9203    2.3802   -2.9923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522    2.6394   -4.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668    2.6629   -2.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2453    2.7826   -4.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6125    3.0861   -4.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887    3.2577   -5.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400    3.0882   -6.5204 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9439    4.4967   -5.4970 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207    2.3756   -5.4962 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    3.2685   -2.8740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5444    3.1776   -1.6657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2027    3.4564   -0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132    3.8037   -0.4409 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5946    4.4728    0.3342 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1605    2.3802    0.4961 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793    2.8648   -1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7491    0.0556   -3.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9699   -1.8891   -3.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9990    5.7177   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2992    6.6467    0.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5142    7.2395   -1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7792    5.9400   -2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7382    7.3643   -2.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5652    6.8080   -0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026    0.7168   -2.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8475    1.0422    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7142   -0.4453   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2691    0.3780   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788    2.6541   -5.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176    3.5148   -2.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831    2.8305   -0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16  9  1  0  0  0  0
 16 44  1  6  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 35 50  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2022-08-27, 1721👍, 0💬