Molecule FYI-1005965

A

Molecule Summary:

ID: FYI-1005965
Names:
InChIKey: NTHUVTORAXKPJS-CYBMUJFWSA-N
SMILES: C[C@H](CC(=O)/N=C(N)/NCCCc1c[nH]cn1)c2ccccc2

Received at FYIcenter.com on: 2023-11-24

Molecule ID: FYI-1005965 Edit

Molecule Structure InChIKey: NTHUVTORAXKPJS-CYBMUJFWSA-N

Molecule Structure SMILES String: C[C@H](CC(=O)/N=C(N)/NCCCc1c[nH]cn1)c2ccccc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1005965
FYIcenter.com

 23 24  0  0  1  0  0  0  0  0999 V2000
   14.3401    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1276    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.7833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1276    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    5.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1276    6.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    5.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  8  7  1  0  0  0  0
  9  7  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
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 13  1  0  0  0  0
 18  2  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 18  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1005965-3D
FYIcenter.com

 46 47  0     1  0  0  0  0  0999 V2000
    0.1851   -0.0167    0.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878   -2.2572   -0.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7959   -1.8778    0.0574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7285    2.2726   -0.0388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9467    2.1806    0.0116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253   -4.0337   -0.5159 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9726    0.5382    0.6308 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4375   -0.8792    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    0.7571    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9186    0.8329    2.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1538   -1.2778    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0234   -0.0636   -0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9168   -0.9702    0.3471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7563    2.0112   -0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2938   -0.2964    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1550   -2.3780   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0573    0.9879   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472    2.2118   -0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5845   -0.0959   -0.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291   -2.7104   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9612    1.1582   -0.8812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4313    0.9555   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8951    2.9509    0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0387   -1.2797    0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2979   -0.9149   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8182   -4.4924   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  2 38  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  2  0  0  0  0
  4 17  1  0  0  0  0
  4 23  1  0  0  0  0
  4 42  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  2  0  0  0  0
  6 20  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 17  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  1  0  0  0  0
 19 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
$$$$

✍: FYIcenter.com

2023-12-01, 1558👍, 0💬