Molecule FYI-1008489

A

Molecule Summary:

ID: FYI-1008489
Names:
InChIKey: HXPIUSTVFUHOKN-ODLFYWEKSA-N
SMILES: Cn4c(c2csc(N/N=C\\c1ccccc1)n2)nc3ccccc34

Received at FYIcenter.com on: 2024-04-28

Molecule ID: FYI-1008489 Edit

Molecule Structure InChIKey: HXPIUSTVFUHOKN-ODLFYWEKSA-N

Molecule Structure SMILES String: Cn4c(c2csc(N/N=C\c1ccccc1)n2)nc3ccccc34

Download SDF Download SVG Structure in 2D SDF:

FYI-1008489
FYIcenter.com

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.8426    3.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2349    3.2557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1716    2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0253    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4369    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5832    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4506    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3043    4.1770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9349    4.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    5.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    6.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1286    7.9998    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.4305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.5304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9960    6.0382    0.0000 N   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  8  1  0  0  0  0
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 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
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 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
 24 14  2  0  0  0  0
 24 11  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008489-3D
FYIcenter.com

 39 42  0     0  0  0  0  0  0999 V2000
   -1.0902    2.2669   -0.5331 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552   -0.6950   -0.3268 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4049    1.3966    0.2761 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0259    0.0115    0.0591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383   -0.0086    0.0496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461   -1.3305    0.3938 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3116   -0.6545   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590    0.5533   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5676    0.6614    0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0329    0.9281   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3062   -1.6263   -0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1927   -1.8559   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8884    1.0487    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152   -1.2235    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9033    0.0897    0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233    2.2021   -0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1352    0.6062   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8277   -0.9153    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6552   -1.7769    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3904   -0.2024    1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3741   -0.8118   -1.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4996    0.6140    1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4833    0.0047   -1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0461    0.7175   -0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0914   -2.6479   -0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335   -2.2171    0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610   -2.6407   -1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1224    2.0665    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4232   -1.9472   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9306    0.3726    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2200    3.0752   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1687    0.5533   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8387   -2.8283    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9720   -0.2756    2.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9430   -1.3627   -1.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9377    1.1693    1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9087    0.0855   -2.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9097    1.3533   -0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 33  1  0  0  0  0
  6 19  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 16  2  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  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
M  END
$$$$

✍: FYIcenter.com

2024-06-03, 1328👍, 0💬