Molecule FYI-1014498

A

Molecule Summary:

ID: FYI-1014498
Names:
InChIKey: XNCGXOOZCYYDFK-UHFFFAOYSA-N
SMILES: N#CC2C(=O)Oc1cc(O)ccc1C2c3ccc(N)cc3O

Received at FYIcenter.com on: 2025-04-23

Molecule ID: FYI-1014498 Edit

Molecule Structure InChIKey: XNCGXOOZCYYDFK-UHFFFAOYSA-N

Molecule Structure SMILES String: N#CC2C(=O)Oc1cc(O)ccc1C2c3ccc(N)cc3O

Download SDF Download SVG Structure in 2D SDF:

FYI-1014498
FYIcenter.com

 22 24  0  0  0  0  0  0  0  0999 V2000
    8.4870    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   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  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17  8  1  0  0  0  0
 17 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 10  2  0  0  0  0
 20  9  1  0  0  0  0
 21 20  3  0  0  0  0
 22  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014498-3D
FYIcenter.com

 34 36  0  0  1  0  0  0  0  0999 V2000
    0.9654    0.0832    0.0433 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2263    0.0832    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7463    0.0832    0.0433 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3301   -1.1400    0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118   -2.1712    0.9250 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7140   -1.0796    0.8917 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4222    0.1403    0.8956 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8054    0.0798    1.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5178    1.2719    1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8691    1.2847    1.3260 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8690    2.5024    1.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4842    2.5473    0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7489    1.3579    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    1.3764    0.7148 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5736    1.6827    2.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7660    0.8657    3.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491    1.0902    4.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034    2.1120    4.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515    2.3749    5.6443 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872    2.9961    3.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6968    2.7674    2.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5321    3.6089    1.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0744    0.0576   -1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3022   -0.8825    1.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1837    0.3708    1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4390    3.4238    1.1732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9807    3.5127    0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0137    2.1826    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4698    0.0376    3.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2242    0.4404    5.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    1.5447    6.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768    2.8785    5.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3252    3.8517    3.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456    4.2613    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  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
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  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 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2025-05-12, 2781👍, 0💬