Molecule FYI-1014576

A

Molecule Summary:

ID: FYI-1014576
Names:
InChIKey: NDXBTCOJAQSTJZ-KRWDZBQOSA-N
SMILES: O=C5ONc4c(nc3c2nc1ccc(O)cc1cc2Cn3c4=O)[C@@]5(O)CNO

Received at FYIcenter.com on: 2025-04-29

Molecule ID: FYI-1014576 Edit

Molecule Structure InChIKey: NDXBTCOJAQSTJZ-KRWDZBQOSA-N

Molecule Structure SMILES String: O=C5ONc4c(nc3c2nc1ccc(O)cc1cc2Cn3c4=O)[C@@]5(O)CNO

Download SDF Download SVG Structure in 2D SDF:

FYI-1014576
FYIcenter.com

 28 32  0  0  1  0  0  0  0  0999 V2000
    1.2125   10.9209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    9.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    6.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.7210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.6210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7160    3.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    3.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9312    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1464    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5387    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1082    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2853    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8930    3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0701    4.5305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6778    4.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3616    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.8209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    9.5209    0.0000 O   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  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
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  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
 22 21  2  0  0  0  0
 22  8  1  0  0  0  0
 22 13  1  0  0  0  0
 23 17  1  0  0  0  0
 25 24  1  1  0  0  0
 25  6  1  0  0  0  0
 25  2  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1014576-3D
FYIcenter.com

 41 45  0  0  1  0  0  0  0  0999 V2000
    2.2582    0.1137    0.6189 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342   -0.6258    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8877   -1.4912    0.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982   -2.6014   -0.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277   -3.0937   -0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7766   -2.2401   -1.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971   -2.5867   -2.3530 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2702   -3.8380   -2.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -4.5050   -2.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1075   -3.9014   -3.0914 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542   -4.7251   -3.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777   -4.1988   -3.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4782   -5.0157   -4.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3552   -6.3926   -3.9121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3798   -7.2346   -4.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1681   -6.9602   -3.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0680   -6.1430   -3.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739   -6.7075   -2.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -5.8601   -2.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169   -6.1460   -1.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0865   -4.8288   -1.7512 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466   -4.5480   -1.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622   -5.3753   -0.5289 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813   -0.7788   -1.5095 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5679   -0.5964   -1.9205 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846    0.2419   -2.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844    1.6255   -2.1445 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833    2.4300   -3.1312 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6975   -3.3622    0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4092   -4.5574   -4.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1222   -6.7158   -4.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1373   -6.7516   -2.5345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550   -6.6083   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1076   -0.7336   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188   -0.0027   -3.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155    0.2023   -2.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8568    1.6559   -2.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332    3.0865   -2.5643 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 24  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 26  1  0  0  0  0
 24 25  1  6  0  0  0
 25 37  1  0  0  0  0
 26 27  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
 27 28  1  0  0  0  0
 27 40  1  0  0  0  0
 28 41  1  0  0  0  0
M  END
$$$$

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