Molecule FYI-1013355

A

Molecule Summary:

ID: FYI-1013355
Names:
InChIKey: ITZJDNSTZNITCX-UHFFFAOYSA-N
SMILES: O=C(CCc2nc1ccccc1[nH]2)Nc3ccc(O)cc3

Received at FYIcenter.com on: 2024-12-10

Molecule ID: FYI-1013355 Edit

Molecule Structure InChIKey: ITZJDNSTZNITCX-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCc2nc1ccccc1[nH]2)Nc3ccc(O)cc3

Download SDF Download SVG Structure in 2D SDF:

FYI-1013355
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.9531    4.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    2.8959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    5.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    5.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    4.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7407    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    3.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3158    2.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   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
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695    1.5036    0.0000 N   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  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  7  1  0  0  0  0
 10  9  2  0  0  0  0
 10  4  1  0  0  0  0
 11  2  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  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 20 15  1  0  0  0  0
 21 20  1  0  0  0  0
 21 13  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1013355-3D
FYIcenter.com

 36 38  0  0  0  0  0  0  0  0999 V2000
    2.1125    1.2111    0.2680 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3324    0.0259    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -0.8521    1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073   -1.4597    2.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0350   -2.4430    1.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3500   -3.1402    0.2330 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2426   -3.9058   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330   -4.8431   -1.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2048   -5.4951   -1.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112   -5.2164   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205   -4.2824    0.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7769   -3.6506    0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2485   -2.7107    1.7132 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210   -0.6541   -1.1314 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015   -0.0980   -2.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874    1.2753   -2.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9211    1.7741   -3.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3780    0.8924   -4.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098    1.3404   -5.8260 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158   -0.4788   -4.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9842   -0.9745   -3.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -0.2218    1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5821   -1.6241    0.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935   -0.6662    2.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118   -1.9777    2.8369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181   -5.0583   -1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813   -6.2288   -1.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1631   -5.7387   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8019   -4.0687    1.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233   -2.2855    2.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0007   -1.6729   -1.0558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176    1.9862   -1.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9150    2.8464   -3.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172    2.3118   -5.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039   -1.1584   -5.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956   -2.0490   -3.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
$$$$

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2024-12-18, 1277👍, 0💬