Molecule FYI-1004799

A

Molecule Summary:

ID: FYI-1004799
Names:
InChIKey: OTPOPNFYEGYICX-ZYHUDNBSSA-N
SMILES: O=C(N[C@@H]1CCCC[C@H]1N4Cc3ncc(c2nnc(C(F)F)o2)cc3C4=O)C(F)(F)C(F)(F)F

Received at FYIcenter.com on: 2023-09-25

Molecule ID: FYI-1004799 Edit

Molecule Structure InChIKey: OTPOPNFYEGYICX-ZYHUDNBSSA-N

Molecule Structure SMILES String: O=C(N[C@@H]1CCCC[C@H]1N4Cc3ncc(c2nnc(C(F)F)o2)cc3C4=O)C(F)(F)C(F)(F)F

Download SDF Download SVG Structure in 2D SDF:

FYI-1004799
FYIcenter.com

 34 37  0  0  1  0  0  0  0  0999 V2000
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1248    4.0124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    4.0124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8105    4.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    7.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    8.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    8.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    7.5669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    9.9918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4440   11.2707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4037   12.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912   11.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823   10.1381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122   12.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7659   13.4693    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7796   11.2540    0.0000 F   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  1  1  0  0  0  0
  5  7  1  1  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14 11  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
  4 17  1  6  0  0  0
 18 17  1  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
 21 17  1  0  0  0  0
 22 21  2  0  0  0  0
 23 20  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 19  1  0  0  0  0
 27 24  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  2  0  0  0  0
 31 30  1  0  0  0  0
 31 27  1  0  0  0  0
 32 30  1  0  0  0  0
 33 32  1  0  0  0  0
 34 32  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004799-3D
FYIcenter.com

 50 53  0     1  0  0  0  0  0999 V2000
   -3.4559    2.7172    1.5620 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2482    3.7124   -0.2023 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671    2.2523    0.2359 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6610    4.3518    0.3166 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776    3.2246   -1.5378 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9897   -0.3250    2.2761 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4376    1.7514    1.9846 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1693   -1.1190    2.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3303    1.2921   -1.4590 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641   -0.0489    0.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3831   -1.7125    0.1950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4469    0.3454    0.4686 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0915   -1.4194   -2.4027 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2466   -0.2262   -1.7781 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3937    0.1719   -1.1175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6983   -1.9872    0.7303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7473   -1.0306    0.1360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0654   -3.4535    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1602   -1.3840    0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4721   -3.7814    0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5054   -2.8456    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1023   -1.8374   -1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779   -1.3150    0.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458   -1.4612   -1.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8172   -1.1582   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7699    1.3948   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1277   -0.7828    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3853    2.7410    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369   -0.7260   -0.9599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3817   -1.0484   -2.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850    3.1439   -0.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217   -0.3428   -0.8541 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0654    0.2627    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8890    0.6439    1.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530   -1.8287    1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7494   -1.1185   -0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3417   -4.1116    0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0176   -3.6906   -0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8985   -0.7420    0.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2494   -1.1796    1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5085   -3.7003    2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7178   -4.8192    0.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5600   -3.0193   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4964   -3.0700    0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7054   -1.1329   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2434   -2.8669   -1.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0384    0.5458    1.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4873   -0.5476    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9758   -1.0181   -3.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9090    0.8695    0.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 31  1  0  0  0  0
  4 31  1  0  0  0  0
  5 31  1  0  0  0  0
  6 34  1  0  0  0  0
  7 34  1  0  0  0  0
  8 23  2  0  0  0  0
  9 26  2  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 16  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 12 47  1  0  0  0  0
 13 24  1  0  0  0  0
 13 30  2  0  0  0  0
 14 15  1  0  0  0  0
 14 32  2  0  0  0  0
 15 33  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  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
 24 25  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 49  1  0  0  0  0
 33 34  1  0  0  0  0
 34 50  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-12, 2561👍, 0💬