Molecule FYI-1013667

A

Molecule Summary:

ID: FYI-1013667
Names:
InChIKey: YLQSOIKEXJXZFQ-UHFFFAOYSA-N
SMILES: O=C(O)C4=CC(c1ccccc1F)n3ncc(Oc2ccccc2)c3N4

Received at FYIcenter.com on: 2025-01-20

Molecule ID: FYI-1013667 Edit

Molecule Structure InChIKey: YLQSOIKEXJXZFQ-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(O)C4=CC(c1ccccc1F)n3ncc(Oc2ccccc2)c3N4

Download SDF Download SVG Structure in 2D SDF:

FYI-1013667
FYIcenter.com

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.1858    1.6225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5552    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9879    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8614    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7981    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1676    2.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6002    1.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9697    1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9064    2.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4738    3.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1043    3.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717    5.2020    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    4.4527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.6651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1288    6.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.8360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9962    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0593    3.7033    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  2  0  0  0  0
  6  5  1  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  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 24 19  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  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013667-3D
FYIcenter.com

 40 43  0  0  1  0  0  0  0  0999 V2000
    1.0260    0.0825   -0.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2259    0.2754   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0730    0.2691   -1.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602    0.5377    1.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    0.0688    2.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373    0.2337    3.7128 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3050   -1.0803    4.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415   -1.2619    5.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969   -2.4737    6.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163   -3.5156    5.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874   -3.3463    4.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0321   -2.1356    3.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908   -1.9998    2.6731 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4322    0.9217    3.5592 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2002    1.2588    4.6231 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2065    1.9411    4.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0295    2.1249    2.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7670    2.8206    1.7802 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4542    3.9468    2.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6837    4.2011    1.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4115    5.3408    1.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9089    6.2218    2.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6687    5.9809    3.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9335    4.8554    3.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905    1.4266    2.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802    1.2124    1.2249 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0017    0.1816   -0.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700   -0.4550    2.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5335    0.9218    4.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1892   -0.4567    6.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613   -2.6012    7.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7373   -4.4575    6.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558   -4.1444    4.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0038    2.3086    4.6983 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0816    3.5175    0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3719    5.5424    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4780    7.1045    3.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2699    6.6683    4.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9553    4.6996    3.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507    1.8046    0.4125 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  2  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  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
  6 29  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 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  2  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  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 34  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
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
$$$$

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2025-02-16, 1438👍, 0💬