Molecule FYI-1012453

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A

Molecule Summary:

ID: FYI-1012453
Names:
InChIKey: IWUCXVSUMQZMFG-UHFFFAOYSA-N
SMILES: NC(=O)c2ncn(C1OC(CO)C(O)C1O)n2

Received at FYIcenter.com on: 2024-09-05

Molecule ID: FYI-1012453 Edit

Molecule Structure InChIKey: IWUCXVSUMQZMFG-UHFFFAOYSA-N

Molecule Structure SMILES String: NC(=O)c2ncn(C1OC(CO)C(O)C1O)n2

Download SDF Download SVG Structure in 2D SDF:

FYI-1012453
FYIcenter.com

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.6406    6.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7039    7.1541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5713    5.1924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    4.9013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8101    2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    1.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0258    1.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8795    3.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2383    1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4507    1.9389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4558    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177    2.2635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5847    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  2  0  0  0  0
  5  4  1  0  0  0  0
  5  1  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
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15  3  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
M  END
$$$$

Download SDF Structure in 3D SDF:

FYI-1012453-3D
FYIcenter.com

 29 30  0     1  0  0  0  0  0999 V2000
    1.3304   -0.6562    0.8012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    2.7577   -0.2151 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    0.7150   -1.7762 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0112   -2.9135    0.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3384   -1.8728   -1.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6420    0.6348    0.5899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2369   -0.3633   -0.0798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7649    1.1234    0.7496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8951   -0.3929   -0.3552 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332    0.6345   -0.4896 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5112    1.3707   -0.4456 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4037   -0.7833   -0.1474 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8125    0.6861    0.7237 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5167   -1.6207    0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5559    1.5142    1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209   -0.0212    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679   -0.8126   -0.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625    1.2531   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5385    1.0485    0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9952   -1.3032   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227    1.1840    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8690   -1.1835    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3578   -1.7173   -0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034    3.1508   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934    0.3380   -2.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958    2.3946    1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420   -3.4268    1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1296    0.4530    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6654   -0.9295   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
$$$$

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2024-09-28, 1329👍, 0💬