Molecule FYI-1004957

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A

Molecule Summary:

ID: FYI-1004957
Names:
InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N
SMILES: O=C2NCCc3[nH]c(c1ccncc1)cc23

Received at FYIcenter.com on: 2023-10-04

Molecule ID: FYI-1004957 Edit

Molecule Structure InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C2NCCc3[nH]c(c1ccncc1)cc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1004957
FYIcenter.com

 16 18  0  0  0  0  0  0  0  0999 V2000
    5.8531    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    4.4833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    2.0586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7838    4.1923    0.0000 N   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
    4.9164    2.2306    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 N   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
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 16 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1004957-3D
FYIcenter.com

 27 29  0     0  0  0  0  0  0999 V2000
   -3.1760    2.2802   -0.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -1.1624    0.2588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0573    0.1450   -0.0905 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7454    0.0564   -0.0554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303   -0.8785    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6336   -1.8397    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912    0.4657   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8816   -1.3030   -0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5092   -0.0068    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948    1.0215   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094    1.0655   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.0146   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393    1.1593    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6581   -1.1093   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238    1.1294    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418   -1.0378   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3887   -2.8423    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223   -1.9076    1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8106   -1.4883   -1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7850   -1.7973    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010   -2.0739    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547    2.0569   -0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0038    0.5103   -0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335    2.0584    0.7197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1722   -2.0239   -0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079    1.9958    0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6400   -1.8860   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-10-13, 1222👍, 0💬