Molecule FYI-1008453

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A

Molecule Summary:

ID: FYI-1008453
Names:
InChIKey: NBPXZCJXBQYQCO-UHFFFAOYSA-N
SMILES: CC(C)c1nnc(CC#N)[nH]1

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

Molecule ID: FYI-1008453 Edit

Molecule Structure InChIKey: NBPXZCJXBQYQCO-UHFFFAOYSA-N

Molecule Structure SMILES String: CC(C)c1nnc(CC#N)[nH]1

Download SDF Download SVG Structure in 2D SDF:

FYI-1008453
FYIcenter.com

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.6407    5.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    5.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    7.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    5.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    5.7970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    3.8353    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  2  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
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  3  0  0  0  0
 11  7  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1008453-3D
FYIcenter.com

 21 21  0     0  0  0  0  0  0999 V2000
   -0.1878   -0.2489   -0.6227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7695    1.3266    0.9303 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175    1.4412    0.5694 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7306   -1.2044    0.5236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5202   -0.2372    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1091    0.3061    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686   -1.6846    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2304   -0.1059   -1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8555    0.5011   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105    0.4028   -0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0714   -0.4966   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916    0.3663    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0390   -2.3593    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032   -2.0330    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0984   -1.7726    1.7055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339    0.9361   -1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2703   -0.4416   -1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7330   -0.7040   -1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0865    2.1677    0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6741    1.3943   -0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494    0.0224   -1.9458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  END
$$$$

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2024-07-11, 1612👍, 0💬