Molecule FYI-1014868

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A

Molecule Summary:

ID: FYI-1014868
Names:
InChIKey: FBNJIEDWEZYSNB-UHFFFAOYSA-N
SMILES: COc2ccc(CCNC(=O)c1cnc[nH]1)cc2

Received at FYIcenter.com on: 2025-06-02

Molecule ID: FYI-1014868 Edit

Molecule Structure InChIKey: FBNJIEDWEZYSNB-UHFFFAOYSA-N

Molecule Structure SMILES String: COc2ccc(CCNC(=O)c1cnc[nH]1)cc2

Download SDF Download SVG Structure in 2D SDF:

FYI-1014868
FYIcenter.com

 18 19  0  0  0  0  0  0  0  0999 V2000
   13.1277    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9153    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4905    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.7834    0.0000 C   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
    9.4905    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7029    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.6834    0.0000 C   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 N   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
    3.4282    3.7834    0.0000 O   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
  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  6  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  2  0  0  0  0
 14 12  1  0  0  0  0
 15 14  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
 18 14  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014868-3D
FYIcenter.com

 33 34  0     0  0  0  0  0  0999 V2000
    4.4441   -1.6669   -0.2281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530    1.9088    0.8072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    1.2406   -0.6855 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1710   -0.6357    0.5839 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5584   -2.3903   -0.6317 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357    2.4424    0.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439    2.4589   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6421    1.3561    0.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    1.5891   -0.4879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    0.1073    0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381    0.5733   -0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3714   -0.9085    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674    1.0638    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5257   -0.6754   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0262   -0.2622   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6671   -1.3613   -0.8059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514   -1.9207    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1630   -2.9193    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433    3.4155    0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634    2.3469    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1199    3.3047   -0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    2.5800   -1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8637    0.4903   -1.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725    2.5569   -0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5358   -0.0870    1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    0.7604   -1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -1.8537    1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7129   -0.0673    1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163   -1.4797   -1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3141   -2.4523    0.5864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9972   -3.5897    0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589   -3.3801   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1209   -2.8254    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
$$$$

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2025-06-21, 766👍, 0💬