Molecule FYI-1004024

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A

Molecule Summary:

ID: FYI-1004024
Names:
InChIKey: IFSQQMONGJVKOJ-UHFFFAOYSA-N
SMILES: c3cncc(c2nnc(SCC1CCOCC1)o2)c3

Received at FYIcenter.com on: 2023-08-08

Molecule ID: FYI-1004024 Edit

Molecule Structure InChIKey: IFSQQMONGJVKOJ-UHFFFAOYSA-N

Molecule Structure SMILES String: c3cncc(c2nnc(SCC1CCOCC1)o2)c3

Download SDF Download SVG Structure in 2D SDF:

FYI-1004024
FYIcenter.com

 19 21  0  0  0  0  0  0  0  0999 V2000
    9.6703    3.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2780    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5780    4.4833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2086    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2397    1.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6320    1.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4549    2.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8856    4.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4933    4.2572    0.0000 C   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  1  0  0  0  0
  8  7  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  1  0  0  0  0
 13  8  1  0  0  0  0
 14  5  1  0  0  0  0
 14  2  1  0  0  0  0
 15  1  2  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
 19  1  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004024-3D
FYIcenter.com

 34 36  0  0  0  0  0  0  0  0999 V2000
   -2.1452   -3.5994   -1.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5325   -2.3313   -1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140   -1.2595   -1.8100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4542   -1.4625   -1.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0377   -2.6906   -0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3919   -2.7903   -0.3963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2929   -1.8511   -0.1931 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3865   -2.4750    0.3768 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0821   -3.7532    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285   -4.9823    1.1087 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4928   -4.2873    2.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4606   -5.1772    3.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6226   -4.6242    4.9889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6703   -5.4065    5.7729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9154   -5.4128    5.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8160   -6.0567    3.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8460   -5.3101    2.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8297   -4.0287   -0.0085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -3.7773   -0.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8439   -4.4278   -1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408   -2.1385   -2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694   -0.5714   -1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5433   -4.2020    3.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9067   -3.2786    2.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0239   -6.1823    3.6471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6657   -4.6531    5.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9372   -3.5741    4.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3472   -6.4383    5.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8351   -4.9363    6.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5086   -7.0995    3.9534 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8138   -6.0656    3.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7820   -5.8367    1.9470 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2447   -4.3071    2.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5258   -4.7693   -0.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  2  0  0  0  0
  1 20  1  0  0  0  0
  2  3  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-08-17, 2901👍, 0💬