Molecule FYI-1014176

A

Molecule Summary:

ID: FYI-1014176
Names:
InChIKey: QWHMHWWVYSKIHH-UHFFFAOYSA-N
SMILES: CCOC(=O)c2c1CCCCc1sc2NC(=O)c5cc4nc(c3ccco3)cc(C(F)(F)F)n4n5

Received at FYIcenter.com on: 2025-03-07

Molecule ID: FYI-1014176 Edit

Molecule Structure InChIKey: QWHMHWWVYSKIHH-UHFFFAOYSA-N

Molecule Structure SMILES String: CCOC(=O)c2c1CCCCc1sc2NC(=O)c5cc4nc(c3ccco3)cc(C(F)(F)F)n4n5

Download SDF Download SVG Structure in 2D SDF:

FYI-1014176
FYIcenter.com

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.1632    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    6.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    7.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    8.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    8.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    7.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    4.2958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    3.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    3.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9021    1.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2336    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2336    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9021    4.2160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4461    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6585    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6585    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4461    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4461    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6585    6.5834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2336    6.5834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4461    7.2834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8709    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0173    0.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0867    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1499    2.2528    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  1  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 17 19  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 20 23  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 24 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 31 35  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014176-3D
FYIcenter.com

 54 58  0  0  0  0  0  0  0  0999 V2000
    1.4445    0.2478   -1.7298 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504    0.3433   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138    1.4830   -0.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3015    1.2715   -1.1827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7987    0.1628   -1.3491 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8857    2.4991   -1.7328 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396    3.8502   -1.6589 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0665    4.3090   -0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6382    5.7105   -1.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8151    6.6902   -1.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296    6.2344   -2.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1672    4.7598   -2.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5123    4.0337   -3.0065 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643    2.4822   -2.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8486    1.3777   -2.7989 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9853    1.3479   -3.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983    2.2832   -4.1952 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5882    0.0012   -3.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7532   -0.3620   -4.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9405   -1.7036   -4.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9130   -2.5699   -4.5877 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8216   -3.8093   -4.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8166   -4.7755   -4.6136 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9640   -4.6519   -5.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5297   -5.9481   -5.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7031   -6.7857   -4.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6688   -6.0891   -4.2457 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7240   -4.3073   -3.2960 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7892   -3.4191   -2.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6661   -3.8227   -2.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7478   -2.8725   -1.7448 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9803   -4.8621   -2.5787 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1322   -4.2771   -0.8328 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8825   -2.1009   -3.3313 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0631   -1.0591   -3.0488 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -0.5794   -1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043    0.1073   -2.5929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975    1.1812   -1.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8060   -0.5792   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790    0.5130    0.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2234    4.3214    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413    3.6227   -1.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380    6.0854   -0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232    5.6471   -2.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2105    6.7742   -0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737    7.6892   -1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8452    6.7940   -2.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    6.4641   -3.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5523    0.4731   -2.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3798    0.2820   -5.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3400   -3.7337   -5.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4266   -6.2374   -6.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7097   -7.8473   -4.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7138   -5.3475   -2.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2 39  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 10  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 11  1  0  0  0  0
 10 45  1  0  0  0  0
 10 46  1  0  0  0  0
 11 12  1  0  0  0  0
 11 47  1  0  0  0  0
 11 48  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 49  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  2  0  0  0  0
 19 20  2  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  2  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 53  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
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-04-26, 1992👍, 0💬