Molecule FYI-1010724

A

Molecule Summary:

ID: FYI-1010724
Names:
InChIKey: CUJXSJXXHNDQRR-UHFFFAOYSA-N
SMILES: O=C(CCc1ccccc1)N4CCC(c3cc(O)nc(c2cnccn2)n3)CC4

Received at FYIcenter.com on: 2024-07-06

Molecule ID: FYI-1010724 Edit

Molecule Structure InChIKey: CUJXSJXXHNDQRR-UHFFFAOYSA-N

Molecule Structure SMILES String: O=C(CCc1ccccc1)N4CCC(c3cc(O)nc(c2cnccn2)n3)CC4

Download SDF Download SVG Structure in 2D SDF:

FYI-1010724
FYIcenter.com

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.0623    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374   12.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   13.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   12.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  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  1  0  0  0  0
  8  7  1  0  0  0  0
  8  3  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14  9  1  0  0  0  0
 15 13  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 11  1  0  0  0  0
 22  1  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 24  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1010724-3D
FYIcenter.com

 52 55  0     0  0  0  0  0  0999 V2000
   -2.9143   -1.3745   -2.4507 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8566   -2.4634    1.4979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501   -2.0208   -0.6848 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816   -0.3885    0.0742 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0477   -0.4532    0.7201 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    2.2935   -0.5692 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5938    3.5723   -0.2390 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140   -2.2815    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221   -2.2042   -1.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1666   -1.5579    1.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5976   -2.7203   -1.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408   -2.0864    0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -1.7121    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6612   -1.3902   -1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5924   -0.6896   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5956   -2.4436    0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7516   -0.0522   -1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157    0.2022    0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9277   -1.7913    1.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7331    0.6530   -0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1997    1.6450   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8204   -0.0434    0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5528    2.0014    0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4150    2.2731    0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7275    0.6085    1.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4598    2.6534    1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5472    1.9570    1.5363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    3.5928   -0.8799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135    4.2209   -0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074   -3.3420    0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5220   -2.7906   -1.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8732   -1.1699   -1.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000   -1.6842    2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9588   -1.5293    1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9977    0.1413   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975   -3.4901    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3754    0.6653   -1.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2920   -0.8110   -1.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7084    2.5541   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2971    1.7734    0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5739    0.0662    1.6399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3191    3.7033    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2533    2.4647    2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    4.1146   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563    5.2649   -0.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 19  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  4 41  1  0  0  0  0
  5 18  2  0  0  0  0
  5 19  1  0  0  0  0
  6 21  2  0  0  0  0
  6 28  1  0  0  0  0
  7 24  2  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 23 26  2  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 29  2  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
$$$$

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2024-07-25, 323👍, 0💬