Molecule FYI-1003693

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A

Molecule Summary:

ID: FYI-1003693
Names:
InChIKey: FNIVSYAALJBPRZ-UHFFFAOYSA-N
SMILES: OCCN(Cc1ccccc1O)c2ncnc3[nH]cnc23

Received at FYIcenter.com on: 2023-07-19

Molecule ID: FYI-1003693 Edit

Molecule Structure InChIKey: FNIVSYAALJBPRZ-UHFFFAOYSA-N

Molecule Structure SMILES String: OCCN(Cc1ccccc1O)c2ncnc3[nH]cnc23

Download SDF Download SVG Structure in 2D SDF:

FYI-1003693
FYIcenter.com

 21 23  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   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  1  0  0  0  0
  5  4  1  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  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  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  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 21 13  1  0  0  0  0
 21 17  2  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1003693-3D
FYIcenter.com

 36 38  0  0  0  0  0  0  0  0999 V2000
    0.7659    0.2162    0.8396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    0.2333    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041    1.0317    1.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3606    1.2581    0.7745 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1363    0.2386    0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0145   -0.6616    0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144   -1.0968    2.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4556   -1.8735    2.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7100   -2.2526    2.5085 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1006   -1.8964    1.2199 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2501   -1.1248    0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6270   -0.8303   -0.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1022    2.1777    1.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    2.3943    2.8400 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4599    3.2971    3.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4664    4.0922    3.1648 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7449    3.8739    1.8721 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6699    4.5415    1.1236 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6079    4.0426   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7147    3.0840   -0.2551 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1543    2.9669    1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2249   -0.2540    0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854    0.6858   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392   -0.8028    0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    0.5568    2.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172    2.0073    1.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7492    0.7506   -0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4718   -0.4076   -0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452   -0.8154    2.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1326   -2.1673    3.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3747   -2.8316    3.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0726   -2.2202    0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   -1.2584   -1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1584    3.3962    4.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2548    5.2893    1.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2299    4.4213   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  2  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
$$$$

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2023-07-29, 2168👍, 0💬