Molecule FYI-1013729

A

Molecule Summary:

ID: FYI-1013729
Names:
InChIKey: DGGSMMRYPMPBDM-UHFFFAOYSA-N
SMILES: O=C(O)c4cc(c1ccccc1F)n3ncc(c2cccc(Cl)c2)c3n4

Received at FYIcenter.com on: 2025-01-23

Molecule ID: FYI-1013729 Edit

Molecule Structure InChIKey: DGGSMMRYPMPBDM-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)c4cc(c1ccccc1F)n3ncc(c2cccc(Cl)c2)c3n4

Download SDF Download SVG Structure in 2D SDF:

FYI-1013729
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
    8.4871    6.8817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    7.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    8.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4817    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    4.5450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1662    3.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587    3.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4954    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628    1.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3690    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8016    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1710    1.9137    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.8648    2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 22  2  0  0  0  0
 24 18  1  0  0  0  0
 25 17  2  0  0  0  0
 25 14  1  0  0  0  0
 26 25  1  0  0  0  0
 26  4  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013729-3D
FYIcenter.com

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2322   -0.7478    0.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339   -0.0551   -0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7591    0.5057   -1.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733    0.2535    1.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918   -0.3611    2.5045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3486   -0.1312    3.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9475   -0.7204    4.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3820   -2.0033    5.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289   -2.5436    6.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325   -1.8137    7.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7748   -0.5474    6.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328   -0.0109    5.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723    1.2048    5.4304 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952    0.6725    3.4819 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3723    1.0011    4.4650 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.7901    3.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0101    1.9845    2.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7954    2.7477    1.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5105    3.8827    1.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3470    4.5685    1.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4758    4.1265   -0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7575    3.0116   -0.6678 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9199    2.4549   -2.2883 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9229    2.3238    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8659    1.2375    2.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1345    1.0054    1.0956 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    1.0315   -0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6836   -0.9497    2.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097   -2.5848    4.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846   -3.5322    6.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715   -2.2306    8.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476    0.0280    7.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0792    2.1826    4.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4284    4.2518    2.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9061    5.4375    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1394    4.6480   -0.9276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4005    1.4383   -0.1359 H   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
  2  4  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  2  0  0  0  0
  5  6  2  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  2  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 37  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-02-16, 1065👍, 0💬