Molecule FYI-1006780

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A

Molecule Summary:

ID: FYI-1006780
Names:
InChIKey: SMBREKYBPARCFW-UHFFFAOYSA-N
SMILES: O=C(c1ccco1)N3CCN(C(=O)C2CC2)CC3

Received at FYIcenter.com on: 2024-01-15

Molecule ID: FYI-1006780 Edit

Molecule Structure InChIKey: SMBREKYBPARCFW-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(c1ccco1)N3CCN(C(=O)C2CC2)CC3

Download SDF Download SVG Structure in 2D SDF:

FYI-1006780
FYIcenter.com

 18 20  0  0  0  0  0  0  0  0999 V2000
    7.4622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6748    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9537    1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8905    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1904    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8211    3.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    5.6001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  9  8  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  1  0  0  0  0
 16 15  1  0  0  0  0
 16 14  1  0  0  0  0
 17 11  1  0  0  0  0
 18 17  1  0  0  0  0
 18  8  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1006780-3D
FYIcenter.com

 34 36  0     0  0  0  0  0  0999 V2000
    3.9550   -1.1601   -0.7377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126   -2.2473    0.5455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336    1.0004   -0.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938   -0.3366   -0.4713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8236   -0.9152    0.4364 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7795    1.1021   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1642    1.1513    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921    1.4654    1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875   -0.2342   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694    0.7664   -0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506   -1.5953   -0.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1708    0.3338    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -2.0162    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106   -1.1356    0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0585    0.0146    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3443    0.3033    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6384    1.5607   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5050    1.9425   -0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5133    1.8967   -0.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7986    1.9754    0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7022    0.2327    0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316    0.7456    2.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8388    2.4984    1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.0346   -1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3974    1.6507    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8918   -2.3902   -0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768   -1.4226   -1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3227    0.1182    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930    1.1286    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366   -2.8980   -0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -2.2752    1.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9960   -0.3070    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5607    2.1190   -0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428    2.8085   -1.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
$$$$

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2024-01-24, 1826👍, 0💬