Molecule FYI-1007487

A

Molecule Summary:

ID: FYI-1007487
Names:
InChIKey: FGCONGYESNTQBY-UHFFFAOYSA-N
SMILES: Cn4c(c1cccc(C(=O)O)c1)nc3c(c2nnn[nH]2)ncnc34

Received at FYIcenter.com on: 2024-02-24

Molecule ID: FYI-1007487 Edit

Molecule Structure InChIKey: FGCONGYESNTQBY-UHFFFAOYSA-N

Molecule Structure SMILES String: Cn4c(c1cccc(C(=O)O)c1)nc3c(c2nnn[nH]2)ncnc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1007487
FYIcenter.com

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.1732    4.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048    3.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9374    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4374    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2603    0.0798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5917    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5917    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2603    2.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7700    3.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    8.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    8.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0793    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  2  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
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 13  9  2  0  0  0  0
 14  4  1  0  0  0  0
 15 14  2  0  0  0  0
 15  2  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  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
 21 16  1  0  0  0  0
 22 20  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1007487-3D
FYIcenter.com

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.3342   -1.5504    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405   -0.3504    0.0389 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9353    0.9783   -0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3127    1.4966   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396    0.8248   -0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6416    1.3347   -0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9260    2.5617   -0.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985    3.2894    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1377    4.6223    1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111    5.0291    1.9622 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    5.3542    0.3638 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6070    2.7457    0.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651    1.7687    0.0117 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289    0.9326    0.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6054    1.1540    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410    2.4949    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4037    2.8878    0.0590 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860    4.2596    0.0544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1406    4.7221    0.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694    3.6260    0.0512 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586    0.0984    0.0563 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9240   -1.1380    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6194   -1.4754    0.0468 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694   -0.3877    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778   -1.3215    0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411   -2.1001   -0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9512   -2.1532    0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1504   -0.1073   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4322    0.7691   -1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9507    2.9247   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3691    5.0078   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8235    3.3079    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    3.7085    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6327   -1.9626    0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  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 29  1  0  0  0  0
  7  8  2  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
$$$$

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2024-03-07, 1469👍, 0💬